SCHEMBL3282005

SCHEMBL3282005

CC(C)(C)c1nc(N)sc1C#N

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.39
HPGD P15428 2/20 0.39
KDM4E B2RXH2 3/20 0.34
SMN1; SMN2 Q16637 1/20 0.34
NOS1 P29475 1/20 0.31
CYP1A2 P05177 1/20 0.31
CYP3A4 P08684 1/20 0.31
CYP2D6 P10635 1/20 0.31
CYP2C19 P33261 1/20 0.31
HTT P42858 1/20 0.31
HSD17B10 Q99714 1/20 0.30
PIK3CG P48736 1/20 0.30

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
SCHEMBL10242313 0.78 KDM4E (0.32) ALDH1A1KDM4ESMN1; SMN2
SCHEMBL13306829 0.78
SCHEMBL9108114 0.73 GAA (0.41) ALDH1A1HPGDKDM4ESMN1; SMN2
SCHEMBL10350066 0.72
SCHEMBL8555731 0.72
SCHEMBL24417705 0.70 ALDH1A1 (0.43) ALDH1A1HPGDNOS1HSD17B10PIK3CG
SCHEMBL2678408 0.70 NOS1 (0.52) ALDH1A1HPGDSMN1; SMN2NOS1CYP1A2
SCHEMBL19486516 0.70 ALDH1A1 (0.43) ALDH1A1HPGDNOS1HSD17B10PIK3CG
SCHEMBL5537146 0.70 KDM4E (0.34) ALDH1A1HPGDKDM4ESMN1; SMN2NOS1
SCHEMBL20791827 0.68 ALDH1A1 (0.42) ALDH1A1HPGDSMN1; SMN2NOS1PIK3CG

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180243298-A1 TRPV3 MODULATORS ABBVIE INC. 2018-08-30 US disclosed
WO-2016160938-A1 N-(1,3-THIAZOL-2-YL)PYRIMIDINE-5-CARBOXAMIDES AS TRPV3 MODULATORS ABBVIE INC. (US) 2016-10-06 WO disclosed
EP-2880034-B1 AMINO-HETEROARYL 7-HYDROXY-SPIROPIPERIDINE INDOLINYL ANTAGONISTS OF P2Y1 RECEPTOR BRISTOL MYERS SQUIBB CO (US) 2016-06-22 EP disclosed
US-9120798-B2 Amino-heteroaryl 7-hydroxy-spiropiperidine indolinyl antagonists of P2Y1 receptor BRISTOL-MYERS SQUIBB COMPANY (US) 2015-09-01 US disclosed
US-20150197521-A1 AMINO-HETEROARYL 7-HYDROXY-SPIROPIPERIDINE INDOLINYL ANTAGONISTS OF P2Y1 RECEPTOR BRISTOL-MYERS SQUIBB COMPANY 2015-07-16 US disclosed
EP-2880034-A1 AMINO-HETEROARYL 7-HYDROXY-SPIROPIPERIDINE INDOLINYL ANTAGONISTS OF P2Y1 RECEPTOR Bristol-Myers Squibb Company (US) 2015-06-10 EP disclosed
US-8889670-B2 Heterocyclic compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-11-18 US disclosed
WO-2014022253-A1 AMINO-HETEROARYL 7-HYDROXY-SPIROPIPERIDINE INDOLINYL ANTAGONISTS OF P2Y1 RECEPTOR BRISTOL-MYERS SQUIBB COMPANY (US) 2014-02-06 WO disclosed
US-8629157-B2 Pyrrolidine compounds which modulate the CB2 receptor BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-01-14 US disclosed
US-8273772-B2 Heteroaryl compounds as P2Y1 receptor inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-09-25 US disclosed
US-20060035944-A1 Remedies for neurodegenerative diseases INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-02-16 US disclosed
US-20060019958-A1 Immunity-related protein kinase inhibitors INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-01-26 US disclosed
US-20060014811-A1 Medicament for treatment of cancer INSTITUTE OF MEDICINAL MOLECULAR DESIGN, INC. (JP) 2006-01-19 US disclosed
EP-1555018-A1 REMEDIES FOR NEURODEGENERATIVE DISEASES Institute of Medicinal Molecular Design, Inc. (JP) 2005-07-20 EP disclosed
EP-1535610-A1 THERAPEUTIC AGENT FOR CANCER Institute of Medicinal Molecular Design, Inc. (JP) 2005-06-01 EP disclosed
EP-1535609-A1 NF-KB ACTIVATION INHIBITORS Institute of Medicinal Molecular Design, Inc. (JP) 2005-06-01 EP disclosed
EP-1514544-A1 ANTIALLERGIC Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-16 EP disclosed
EP-1512396-A1 INHIBITORS AGAINST THE ACTIVATION OF AP-1 AND NFAT Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-09 EP disclosed
EP-1510210-A1 IMMUNITY-RELATED PROTEIN KINASE INHIBITORS Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-02 EP disclosed
EP-1510207-A1 THERAPEUTIC DRUG FOR DIABETES Institute of Medicinal Molecular Design, Inc. (JP) 2005-03-02 EP 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-20060019958-A1 Immunity-related protein kinase inhibitors MAP3K1, MAP3K7, MAP3K8 ALDH1A1 3396/4885HPGD 981/4885KDM4E 1319/4885
US-20180243298-A1 TRPV3 MODULATORS TRPV3, TRPV1, TRPV2 ALDH1A1 3440/4885HPGD 869/4885KDM4E 4286/4885
US-20060014811-A1 Medicament for treatment of cancer HDAC3, HDAC1, HDAC6 ALDH1A1 97/4885HPGD 738/4885KDM4E 2118/4885
US-20150197521-A1 AMINO-HETEROARYL 7-HYDROXY-SPIROPIPERIDINE INDOLINYL ANTAGONISTS OF P2Y1 RECEPTOR P2RY1, P2RY2, P2RY11 ALDH1A1 580/4885HPGD 381/4885KDM4E 4343/4885
US-20060035944-A1 Remedies for neurodegenerative diseases GLA, CHAT, MAPT ALDH1A1 181/4885HPGD 567/4885KDM4E 2403/4885

“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.