SCHEMBL945400

SCHEMBL945400

O=C(Nc1cccnc1)c1ccc2ccccc2n1

nearest known ligand 0.73

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
RAB9A P51151 9/20 0.73
SMN1; SMN2 Q16637 7/20 0.73
NFKB1 P19838 3/20 0.73
NFKB2 Q00653 3/20 0.73
RELA Q04206 3/20 0.73
NPC1 O15118 7/20 0.58
ALDH1A1 P00352 4/20 0.58
TP53 P04637 4/20 0.58
KDM4E B2RXH2 2/20 0.58
TSHR P16473 1/20 0.58
NAMPT P43490 2/20 0.57
HDAC8 Q9BY41 1/20 0.56
CYP11B2 P19099 2/20 0.56
MAPT P10636 2/20 0.55
GAA P10253 1/20 0.55
LMNA P02545 1/20 0.55
HIF1A Q16665 1/20 0.55
MEN1 O00255 3/20 0.54
KMT2A Q03164 3/20 0.54
HTT P42858 1/20 0.54

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
SCHEMBL1131467 0.85 SMN1; SMN2 (1.00) RAB9ASMN1; SMN2NFKB1NFKB2RELA
SCHEMBL30494239 0.83 RAB9A (1.00) RAB9ASMN1; SMN2NPC1ALDH1A1KDM4E
SCHEMBL30200372 0.83 RAB9A (0.68) RAB9ASMN1; SMN2NFKB1NFKB2RELA
SCHEMBL7011976 0.82 RAB9A (0.58) RAB9ASMN1; SMN2NPC1ALDH1A1TP53
SCHEMBL28055749 0.82 POLB (0.66) RAB9ASMN1; SMN2NPC1ALDH1A1TP53
SCHEMBL13201008 0.81 RAB9A (0.70) RAB9ASMN1; SMN2NFKB1NFKB2RELA
SCHEMBL4534378 0.79 RAB9A (0.71) RAB9ASMN1; SMN2NFKB1NFKB2RELA
SCHEMBL9906904 0.78 RAB9A (0.65) RAB9ASMN1; SMN2NPC1ALDH1A1TP53
SCHEMBL28310352 0.78 RAB9A (0.79) RAB9ASMN1; SMN2NFKB1NFKB2RELA
SCHEMBL13187524 0.78 SIRT2 (0.54) RAB9ASMN1; SMN2NPC1TP53NAMPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170196844-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2017-07-13 US disclosed
US-9586932-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2017-03-07 US disclosed
US-20160130251-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2016-05-12 US disclosed
US-9067933-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2015-06-30 US disclosed
US-20140018370-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. 2014-01-16 US disclosed
US-8598360-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-12-03 US disclosed
US-8552196-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-10-08 US disclosed
US-8378108-B2 Apoptosis signal-regulating kinase inhibitors GILEAD SCIENCES, INC. (US) 2013-02-19 US disclosed
US-20130035339-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC (US) 2013-02-07 US disclosed
US-20130012521-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. (US) 2013-01-10 US disclosed
CN-102414180-A 8-substituted quinolines and related analogs as sirtuin modulators SIRTRIS PHARMACEUTICALS INC 2012-04-11 CN disclosed
US-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS GILEAD SCIENCES, INC. (US) 2011-01-13 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 (6 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-20140018370-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 RAB9A 3136/4885SMN1; SMN2 1575/4885NFKB1 166/4885
US-20170196844-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 RAB9A 3136/4885SMN1; SMN2 1575/4885NFKB1 166/4885
US-20110009410-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, AIFM1 RAB9A 3164/4885SMN1; SMN2 1635/4885NFKB1 152/4885
US-20160130251-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 RAB9A 3136/4885SMN1; SMN2 1575/4885NFKB1 166/4885
US-20130035339-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, MAP3K6 RAB9A 3230/4885SMN1; SMN2 1552/4885NFKB1 170/4885
US-20130012521-A1 APOPTOSIS SIGNAL-REGULATING KINASE INHIBITORS BAX, CASP1, CASP6 RAB9A 3136/4885SMN1; SMN2 1575/4885NFKB1 166/4885

“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.