SCHEMBL949704

SCHEMBL949704

Cc1ccc(C(=O)CC#N)c(Cl)n1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
EGFR P00533 4/20 0.46
MAPT P10636 4/20 0.42
KMT2A Q03164 3/20 0.42
MEN1 O00255 2/20 0.42
KCNH2 Q12809 3/20 0.39
CYP1A2 P05177 2/20 0.38
CYP3A4 P08684 2/20 0.38
CYP2C19 P33261 2/20 0.38
CYP2C9 P11712 1/20 0.36
KDM4E B2RXH2 3/20 0.35
GAA P10253 1/20 0.35
SMN1; SMN2 Q16637 3/20 0.34
LMNA P02545 2/20 0.34
TSHR P16473 1/20 0.34
HTT P42858 1/20 0.34
ALDH1A1 P00352 4/20 0.34
MAPK1 P28482 1/20 0.34
HPGD P15428 1/20 0.33
L3MBTL1 Q9Y468 1/20 0.33
NPC1 O15118 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
SCHEMBL950329 0.83 MAPT (0.42) MAPTKMT2AMEN1KCNH2CYP1A2
SCHEMBL10031554 0.80 EGFR (0.47) EGFRMAPTKMT2AMEN1CYP1A2
SCHEMBL5430952 0.78 EGFR (0.50) EGFRKMT2AKDM4ESMN1; SMN2ALDH1A1
SCHEMBL4565207 0.78 POLB (0.41) MAPTKMT2AMEN1KCNH2CYP1A2
SCHEMBL20599380 0.78 EGFR (0.46) EGFRMAPTKMT2AKDM4ESMN1; SMN2
SCHEMBL20625559 0.78 EGFR (0.47) EGFRMAPTKMT2AMEN1KDM4E
SCHEMBL12914328 0.74 EGFR (0.43) EGFRMAPTKMT2AKDM4ESMN1; SMN2
SCHEMBL400674 0.73 EGFR (0.54) EGFRCYP1A2KDM4ESMN1; SMN2LMNA
SCHEMBL921287 0.73 EGFR (0.54) EGFRMAPTKMT2ASMN1; SMN2LMNA
SCHEMBL846877 0.73 EGFR (0.50) EGFRMAPTKMT2ASMN1; SMN2LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8304539-B2 Fused heteroaryl modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-8304539-B2 Fused heteroaryl modulators of glucocorticoid receptor, AP-1, and/or NF-κB activity and use thereof BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-01-06 US disclosed
US-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY 2011-01-06 US disclosed
EP-2247597-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF Bristol-Myers Squibb Company (US) 2010-11-10 EP disclosed
WO-2009100171-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-13 WO disclosed
WO-2009100171-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-KB ACTIVITY AND USE THEREOF BRISTOL-MYERS SQUIBB COMPANY (US) 2009-08-13 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-20110002952-A1 FUSED HETEROARYL MODULATORS OF GLUCOCORTICOID RECEPTOR, AP-1, AND/OR NF-kappaB ACTIVITY AND USE THEREOF NFKB2, NFKBIA, AP1G1 EGFR 3994/4885MAPT 3515/4885KMT2A 1635/4885

“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.