Phase 3 · Structural Comparison
Insilico Rentosertib vs MolForge TNIK consensus_top_20
Rentosertib (Insilico Medicine, TNIK inhibitor for idiopathic pulmonary fibrosis) reached Phase IIa with positive readout published in Nature Medicine 2025-06. This page compares 13 MolForge TNIK consensus_top_20 candidates against Rentosertib via Morgan fingerprint Tanimoto and Murcko scaffold identity. Lower Tanimoto = higher structural independence (IP novelty).
Mean Tanimoto
0.153
< 0.3 = structurally independent
Max Tanimoto
0.238
closest single pair
Min Tanimoto
0.108
furthest pair
Same Murcko
0 / 13
scaffold identity match
Reference structure
SMILES CC(C)N1C=NC(=C1C2=NC=C(N2)C(=O)NC3=CC=C(C=C3)N4CCN(CC4)C)C5=CC=C(C=C5)F
Murcko O=C(Nc1ccc(N2CCNCC2)cc1)c1cnc(-c2[nH]cnc2-c2ccccc2)[nH]1
13 candidates ranked by Tanimoto similarity
| # | UID | Consensus | Tanimoto | Same Murcko |
|---|---|---|---|---|
| 1 | MF-TNIK-d6cec3 | 0.9272 | 0.238 | — |
| 2 | MF-TNIK-f197e6 | 0.9675 | 0.214 | — |
| 3 | MF-TNIK-df7049 | 0.9859 | 0.213 | — |
| 4 | MF-TNIK-296bf6 | 0.8885 | 0.176 | — |
| 5 | MF-TNIK-6f036c | 0.9686 | 0.143 | — |
| 6 | MF-TNIK-484798 | 0.9609 | 0.143 | — |
| 7 | MF-TNIK-e4ac58 | 0.9273 | 0.141 | — |
| 8 | MF-TNIK-0c2abd | 0.8838 | 0.132 | — |
| 9 | MF-TNIK-0aa4dc | 0.8161 | 0.128 | — |
| 10 | MF-TNIK-576faa | 0.9015 | 0.118 | — |
| 11 | MF-TNIK-448e57 | 0.8669 | 0.117 | — |
| 12 | MF-TNIK-066333 | 0.8786 | 0.115 | — |
| 13 | MF-TNIK-2571e6 | 0.9055 | 0.108 | — |
Methodology: Morgan fingerprint (radius 2, 2048 bit), Tanimoto coefficient, Bemis-Murcko scaffold equality. Comparison is 2D structural only; 3D pose and activity not compared (Insilico does not publish Rentosertib KD).
Generated 2026-05-21T23:09:31.538269 · Snapshot file: _insilico_comparison.json