SCHEMBL2003513

SCHEMBL2003513

C=C(c1c(C#N)nn(-c2ncc(C(F)(F)F)cc2Cl)c1/N=C\N(C)C)C(F)(F)F

nearest known ligand 0.52

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 6/20 0.52
RAB9A P51151 3/20 0.52
SMN1; SMN2 Q16637 2/20 0.52
NPC1 O15118 2/20 0.52
KDM4E B2RXH2 4/20 0.42
NPSR1 Q6W5P4 4/20 0.41
HPGD P15428 3/20 0.41
KMT2A Q03164 2/20 0.41
MEN1 O00255 1/20 0.41
MAPT P10636 5/20 0.41
GAA P10253 4/20 0.41
LMNA P02545 2/20 0.41
HSP90AA1 P07900 1/20 0.36
GPR35 Q9HC97 1/20 0.36
ATM Q13315 1/20 0.36
CRHBP P24387 1/20 0.35
CRHR2 Q13324 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
RECQL P46063 1/20 0.35

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
SCHEMBL2003514 1.00 ALDH1A1 (0.52) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL2003318 0.90 ALDH1A1 (0.51) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL2003316 0.90 ALDH1A1 (0.51) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL2001599 0.87 GABRP (0.42) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL2001600 0.87 GABRP (0.42) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL1998488 0.81 GABRB3 (0.41) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL1998490 0.81 GABRB3 (0.41) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E
SCHEMBL1996308 0.80 ALDH1A1 (0.33) ALDH1A1RAB9ASMN1; SMN2NPC1HPGD
SCHEMBL1996307 0.80 ALDH1A1 (0.33) ALDH1A1RAB9ASMN1; SMN2NPC1HPGD
SCHEMBL1752568 0.80 GABRB3 (0.43) ALDH1A1RAB9ASMN1; SMN2NPC1KDM4E

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 11 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8084486-B2 Substituted arylpyrazoles PFIZER LIMITED (GB) 2011-12-27 US disclosed
US-20110196011-A1 SUBSTITUTED ARYLPYRAZOLES PFIZER LIMITED (GB) 2011-08-11 US disclosed
US-7960426-B2 Substituted arylpyrazoles PFIZER LIMITED (GB) 2011-06-14 US disclosed
US-7902232-B2 Substituted arylpyrazoles PFIZER LIMITED (GB) 2011-03-08 US disclosed
US-20090312371-A1 SUBSTITUTED ARYLPYRAZOLES PFIZER LIMITED (GB) 2009-12-17 US disclosed
US-20090137524-A1 SUBSTITUTED ARYLPYRAZOLES ZOETIS SERVICES LLC 2009-05-28 US disclosed
US-7514464-B2 Substituted arylpyrazoles PFIZER LIMITED (GB) 2009-04-07 US disclosed
EP-1705989-B1 SUBSTITUTED ARYLPYRAZOLES AS PARASITICIDAL AGENTS PFIZER LTD (GB) 2008-11-12 EP disclosed
US-7435753-B2 Substituted arylpyrazoles PFIZER LIMITED (GB) 2008-10-14 US disclosed
US-20060014802-A1 Substituted arylpyrazoles ZOETIS SERVICES LLC 2006-01-19 US disclosed
US-20050148649-A1 Substituted arylpyrazoles ZOETIS SERVICES LLC 2005-07-07 US 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 (5 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-20090137524-A1 SUBSTITUTED ARYLPYRAZOLES CYP4X1, EPX, CYP2C9 ALDH1A1 963/4885RAB9A 44/4885SMN1; SMN2 3800/4885
US-20110196011-A1 SUBSTITUTED ARYLPYRAZOLES CYP4X1, EPX, CYP2C9 ALDH1A1 963/4885RAB9A 44/4885SMN1; SMN2 3800/4885
US-20050148649-A1 Substituted arylpyrazoles CYP3A4, CYP4B1, CYP1B1 ALDH1A1 346/4885RAB9A 1667/4885SMN1; SMN2 3170/4885
US-20060014802-A1 Substituted arylpyrazoles CYP4X1, ARG1, CYP2C9 ALDH1A1 1045/4885RAB9A 32/4885SMN1; SMN2 4228/4885
US-20090312371-A1 SUBSTITUTED ARYLPYRAZOLES CYP3A43, CYP3A4, CYP4X1 ALDH1A1 358/4885RAB9A 1205/4885SMN1; SMN2 2447/4885

“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.