SCHEMBL899348

SCHEMBL899348

Nc1ncncc1-c1cccc2c1ncn2CC(F)(F)F

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
CYP17A1 P05093 14/20 1.00
CYP1A2 P05177 3/20 0.64
DGAT1 O75907 1/20 0.35
PI4KA P42356 2/20 0.34
PI4K2B Q8TCG2 2/20 0.34
PI4K2A Q9BTU6 2/20 0.34
PI4KB Q9UBF8 2/20 0.34
KDM4E B2RXH2 1/20 0.34
METAP2 P50579 1/20 0.33
ADORA2A P29274 1/20 0.33
ADORA1 P30542 1/20 0.33
PIK3CD O00329 1/20 0.33

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL900391 0.85 CYP17A1 (0.74) CYP17A1CYP1A2
SCHEMBL900217 0.85 CYP17A1 (0.74) CYP17A1CYP1A2METAP2
SCHEMBL900104 0.82 CYP17A1 (1.00) CYP17A1CYP1A2METAP2
SCHEMBL903225 0.82 CYP17A1 (0.70) CYP17A1CYP1A2
SCHEMBL900497 0.78 CYP17A1 (1.00) CYP17A1CYP1A2
SCHEMBL903217 0.78 CYP17A1 (1.00) CYP17A1CYP1A2METAP2
SCHEMBL900219 0.76 CYP17A1 (0.71) CYP17A1CYP1A2KDM4E
SCHEMBL30119632 0.76 CYP17A1 (0.60) CYP17A1CYP1A2ADORA2AADORA1
SCHEMBL900105 0.75 CYP17A1 (0.73) CYP17A1CYP1A2
SCHEMBL900411 0.74 CYP17A1 (0.71) CYP17A1CYP1A2PI4KAPI4K2BPI4K2A

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 15 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9133160-B2 Substituted benzimidazole and imidazopyridine compounds useful as CYP17 modulators BRISTOL-MEYERS SQUIBB COMPANY (US) 2015-09-15 US claimed
EP-2621913-B1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL MYERS SQUIBB CO (US) 2014-11-19 EP claimed
US-20130310393-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-11-21 US claimed
EP-2621913-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS Bristol-Myers Squibb Company (US) 2013-08-07 EP claimed
WO-2012044537-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-05 WO claimed
US-9133160-B2 Substituted benzimidazole and imidazopyridine compounds useful as CYP17 modulators BRISTOL-MEYERS SQUIBB COMPANY (US) 2015-09-15 US disclosed
US-9133160-B2 Substituted benzimidazole and imidazopyridine compounds useful as CYP17 modulators BRISTOL-MEYERS SQUIBB COMPANY (US) 2015-09-15 US disclosed
US-9133160-B2 Substituted benzimidazole and imidazopyridine compounds useful as CYP17 modulators BRISTOL-MEYERS SQUIBB COMPANY (US) 2015-09-15 US disclosed
EP-2621913-B1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL MYERS SQUIBB CO (US) 2014-11-19 EP disclosed
EP-2621913-B1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL MYERS SQUIBB CO (US) 2014-11-19 EP disclosed
US-20130310393-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-11-21 US disclosed
US-20130310393-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-11-21 US disclosed
EP-2621913-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS Bristol-Myers Squibb Company (US) 2013-08-07 EP disclosed
WO-2012044537-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-05 WO disclosed
WO-2012044537-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2012-04-05 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20130310393-A1 SUBSTITUTED BENZIMIDAZOLE AND IMIDAZOPYRIDINE COMPOUNDS USEFUL AS CYP17 MODULATORS CYP3A43, CYP2C18, CYP3A7 CYP17A1 40/4885CYP1A2 12/4885DGAT1 3898/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.