SCHEMBL544650

SCHEMBL544650

Nc1sc(-c2cccnc2)nc1-c1ccccc1

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALOX5 P09917 1/20 0.55
RAB9A P51151 4/20 0.54
NPC1 O15118 3/20 0.54
KDM4E B2RXH2 4/20 0.53
SMN1; SMN2 Q16637 1/20 0.53
ALDH1A1 P00352 3/20 0.50
MAPT P10636 2/20 0.50
POLB P06746 1/20 0.50
GFER P55789 1/20 0.49
ADORA2A P29274 1/20 0.49
ADORA1 P30542 1/20 0.49
MEN1 O00255 2/20 0.48
KMT2A Q03164 2/20 0.48
TDP1 Q9NUW8 1/20 0.48
CYP3A4 P08684 3/20 0.47
CYP2C19 P33261 2/20 0.47
CYP2E1 P05181 2/20 0.47
CYP2A6 P11509 2/20 0.47
CYP2C9 P11712 2/20 0.47
CYP2B6 P20813 2/20 0.47

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
SCHEMBL543631 0.84 ALDH1A1 (0.50) KDM4ESMN1; SMN2ALDH1A1MAPTPOLB
SCHEMBL544858 0.83 CDC7 (0.61) RAB9ANPC1KDM4ESMN1; SMN2ALDH1A1
SCHEMBL11466268 0.82 ALOX5 (0.69) ALOX5RAB9ANPC1KDM4EALDH1A1
SCHEMBL14148751 0.81 CYP2A6 (0.59) ALOX5RAB9ANPC1KDM4ESMN1; SMN2
SCHEMBL11460952 0.81 RARA (0.56) ALOX5RAB9ANPC1KDM4ESMN1; SMN2
SCHEMBL1253032 0.80 HTT (0.44) RAB9ANPC1KDM4EALDH1A1MAPT
SCHEMBL16601902 0.79 KDM4E (0.54) ALOX5RAB9ANPC1KDM4ESMN1; SMN2
SCHEMBL290740 0.79 CYP3A4 (0.62) ALOX5RAB9ANPC1KDM4ESMN1; SMN2
Hydrochloric Acid SCHEMBL31734146 0.77 KDM4E (0.53) ALOX5RAB9ANPC1KDM4ESMN1; SMN2
SCHEMBL15717100 0.76 ADORA1 (0.43) RAB9ANPC1KDM4EALDH1A1MAPT

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 28 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
US-8980837-B2 Inhibitors of IAP GENENTECH, INC. (US) 2015-03-17 US disclosed
EP-1778718-B1 INHIBITORS OF IAP GENENTECH INC (US) 2014-10-08 EP disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-20120202750-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2012-08-09 US disclosed
US-8110568-B2 Inhibitors of IAP GENENTECH, INC. (US) 2012-02-07 US disclosed
US-8110568-B2 Inhibitors of IAP GENENTECH, INC. (US) 2012-02-07 US disclosed
US-8110568-B2 Inhibitors of IAP GENENTECH, INC. (US) 2012-02-07 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 US disclosed
CN-101035802-A Inhibitors of IAP GENENTECH INC (US) 2007-09-12 CN disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 US disclosed
EP-1778718-A1 INHIBITORS OF IAP Genentech, Inc. (US) 2007-05-02 EP disclosed
WO-2006014361-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2006-02-09 WO disclosed
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2006-01-19 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 (3 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-20070299052-A1 Inhibitors of IAP XIAP, BIRC5, BIRC3 ALOX5 4856/4885RAB9A 1134/4885NPC1 2684/4885
US-20120202750-A1 INHIBITORS OF IAP XIAP, BIRC5, BIRC3 ALOX5 4856/4885RAB9A 1134/4885NPC1 2684/4885
US-20060014700-A1 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies BIRC5, BIRC2, XIAP ALOX5 4778/4885RAB9A 1950/4885NPC1 3490/4885

“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.