SCHEMBL623050

SCHEMBL623050

COC(=O)c1sc(N2CCOCC2)c(C#N)c1Cc1ccc2ccncc2c1

nearest known ligand 0.40

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PIK3CA P42336 3/20 0.40
ALDH1A1 P00352 4/20 0.39
KDM4E B2RXH2 2/20 0.38
HPGD P15428 2/20 0.38
NAMPT P43490 3/20 0.37
TRPV1 Q8NER1 2/20 0.37
POLB P06746 1/20 0.37
THRB P10828 2/20 0.36
MAPK14 Q16539 1/20 0.36
MAPT P10636 3/20 0.35
WNT3A P56704 1/20 0.35
AURKA O14965 1/20 0.35
LMNA P02545 1/20 0.35
KIT P10721 1/20 0.35
PIK3CB P42338 1/20 0.35
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
HIF1A Q16665 1/20 0.34

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
SCHEMBL624522 0.91 PIK3CA (0.47) PIK3CANAMPTTRPV1MAPK14PIK3CB
SCHEMBL10288619 0.89 KDM4E (0.40) ALDH1A1KDM4EHPGDNAMPTTRPV1
SCHEMBL622982 0.82 ALDH1A1 (0.44) PIK3CAALDH1A1KDM4EHPGDMAPT
SCHEMBL10288307 0.81 PIK3CA (0.47) PIK3CAALDH1A1KDM4ETHRBMAPT
SCHEMBL10288158 0.80 PIK3CA (0.48) PIK3CAALDH1A1KDM4ETHRBMAPT
SCHEMBL10006318 0.79 PIK3CA (0.51) PIK3CAALDH1A1KDM4EHPGDMAPT
SCHEMBL623933 0.78 PIK3CA (0.52) PIK3CAALDH1A1KDM4EHPGDPOLB
SCHEMBL10288613 0.78 TRPV1 (0.37) PIK3CAALDH1A1KDM4EHPGDNAMPT
SCHEMBL10288327 0.77 PIK3CA (0.48) PIK3CAALDH1A1KDM4EMAPTLMNA
SCHEMBL10298714 0.76 PIK3CA (0.49) PIK3CAALDH1A1KDM4EMAPTLMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175563-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-20150175593-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARM INC (US) 2015-06-25 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796268-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
US-8796271-B2 Heteroaryls and uses thereof MILLENNIUM PHARMACEUTICALS, INC. (US) 2014-08-05 US disclosed
EP-2603214-A1 HETEROARYLS AND USES THEREOF Millennium Pharmaceuticals, Inc. (US) 2013-06-19 EP disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120178723-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-12 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
US-20120172345-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-07-05 US disclosed
WO-2012021696-A1 HETEROARYLS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-02-16 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 (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-20120172345-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3CA 5/4885ALDH1A1 429/4885KDM4E 4086/4885
US-20150175563-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3CA 5/4885ALDH1A1 429/4885KDM4E 4086/4885
US-20120178723-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3CA 5/4885ALDH1A1 395/4885KDM4E 3971/4885
US-20150175593-A1 HETEROARYLS AND USES THEREOF PIK3R1, PIK3R2, PIK3R3 PIK3CA 5/4885ALDH1A1 395/4885KDM4E 3971/4885

“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.