SCHEMBL534427

SCHEMBL534427

COc1ccc2cc(CO)sc2c1

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP2A6 P11509 2/20 0.53
CA2 P00918 1/20 0.50
BACE1 P56817 1/20 0.45
CYP1A2 P05177 3/20 0.42
CYP3A4 P08684 2/20 0.42
CYP2C19 P33261 2/20 0.42
ABCB11 O95342 1/20 0.42
KDM4E B2RXH2 2/20 0.42
ALDH1A1 P00352 1/20 0.42
PDK1 Q15118 1/20 0.41
MAPT P10636 2/20 0.40
CYP11B1 P15538 1/20 0.40
CYP11B2 P19099 1/20 0.40
PSMB8 P28062 1/20 0.40
PDE3B Q13370 1/20 0.40
PDE3A Q14432 1/20 0.40
NPC1 O15118 1/20 0.39
HTT P42858 1/20 0.39
RAB9A P51151 1/20 0.39
DYRK1A Q13627 1/20 0.39

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
SCHEMBL5553145 0.87 CA2 (0.48) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL6839989 0.86 BACE1 (0.62) CYP2A6CA2BACE1CYP1A2ABCB11
SCHEMBL5243924 0.84 CA2 (0.51) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL30416457 0.83 CA2 (0.50) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL4445648 0.81 CA2 (0.49) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL4415170 0.81 AKR1C2 (0.56) CA2CYP1A2CYP3A4CYP2C19KDM4E
SCHEMBL5553012 0.80 CA2 (0.48) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL13632630 0.80 CA2 (0.48) CYP2A6CA2BACE1CYP1A2CYP3A4
SCHEMBL5557274 0.79 CA2 (0.51) CA2CYP1A2CYP3A4CYP2C19ABCB11
SCHEMBL5973518 0.78 LTA4H (0.50) CYP2A6CA2CYP1A2MAPTCYP11B1

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
EP-2415763-B1 PHARMACEUTICAL COMPOSITION FOR TREATING OR PREVENTING GLAUCOMA UBE INDUSTRIES (JP) 2016-01-27 EP disclosed
US-20140113907-A1 PYRIDYLAMINOACETIC ACID COMPOUND UBE INDUSTRIES, LTD. (JP) 2014-04-24 US disclosed
US-8648097-B2 Pyridylaminoacetic acid compound UBE INDUSTRIES, LTD. (JP) 2014-02-11 US disclosed
US-20120190852-A1 MEDICAL COMPOSITION FOR TREATMENT OR PROPHYLAXIS OF GLAUCOMA UBE INDUSTRIES, LTD. (JP) 2012-07-26 US disclosed
EP-2415763-A1 PHARMACEUTICAL COMPOSITION FOR TREATING OR PREVENTING GLAUCOMA Ube Industries, Ltd. (JP) 2012-02-08 EP disclosed
US-20110054172-A1 PYRIDYLAMINOACETIC ACID COMPOUND UBE CORPORATION (JP) 2011-03-03 US disclosed
EP-2264009-A1 PYRIDYLAMINOACETIC ACID COMPOUND Ube Industries, Ltd. (JP) 2010-12-22 EP disclosed
US-7829585-B2 Antifungal agent containing pyridine derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-11-09 US disclosed
US-7829585-B2 Antifungal agent containing pyridine derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-11-09 US disclosed
US-7829585-B2 Antifungal agent containing pyridine derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2010-11-09 US disclosed
US-20090062348-A1 Antifungal Agent Containing Pyridine Derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-03-05 US disclosed
US-20090062348-A1 Antifungal Agent Containing Pyridine Derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-03-05 US disclosed
US-20090062348-A1 Antifungal Agent Containing Pyridine Derivative EISAI R&D MANAGEMENT CO., LTD. (JP) 2009-03-05 US disclosed
EP-1864980-A1 ANTIFUNGAL AGENT CONTAINING PYRIDINE DERIVATIVE Eisai R&D Management Co., Ltd. (JP) 2007-12-12 EP disclosed
EP-1864980-A1 ANTIFUNGAL AGENT CONTAINING PYRIDINE DERIVATIVE Eisai R&D Management Co., Ltd. (JP) 2007-12-12 EP 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 (4 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-20090062348-A1 Antifungal Agent Containing Pyridine Derivative ERG28, SQOR, CYP51A1 CYP2A6 98/4885CA2 1156/4885BACE1 3731/4885
US-20140113907-A1 PYRIDYLAMINOACETIC ACID COMPOUND PTGER2, PTGER1, PTGDR2 CYP2A6 215/4885CA2 355/4885BACE1 4333/4885
US-20110054172-A1 PYRIDYLAMINOACETIC ACID COMPOUND PTGER2, PTGER1, PTGDR2 CYP2A6 288/4885CA2 359/4885BACE1 4459/4885
US-20120190852-A1 MEDICAL COMPOSITION FOR TREATMENT OR PROPHYLAXIS OF GLAUCOMA F12, C1S, AKR1C3 CYP2A6 43/4885CA2 79/4885BACE1 3072/4885

“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.