SCHEMBL3201307

SCHEMBL3201307

CC(=O)C(C#N)c1ccc(C)cc1C

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 5/20 0.36
ESR1 P03372 1/20 0.36
ESR2 Q92731 1/20 0.36
TDP1 Q9NUW8 3/20 0.35
TP53 P04637 1/20 0.35
LMNA P02545 2/20 0.35
TRPA1 O75762 1/20 0.35
CHRM1 P11229 1/20 0.35
SLC6A2 P23975 1/20 0.35
ADRA1A P35348 1/20 0.35
HTR2B P41595 1/20 0.35
MEN1 O00255 4/20 0.35
ALDH1A1 P00352 3/20 0.33
CACNA2D1 P54289 2/20 0.33
CACNA1B Q00975 2/20 0.33
CACNB1 Q02641 2/20 0.33
HPGD P15428 1/20 0.33
ALOX15 P16050 1/20 0.33
ALOX12 P18054 1/20 0.33
BRCA1 P38398 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
SCHEMBL8319291 0.98 KMT2A (0.35) KMT2AESR1ESR2TDP1TP53
SCHEMBL8319298 0.98 KMT2A (0.35) KMT2AESR1ESR2TDP1TP53
SCHEMBL509923 0.86 MEN1 (0.39) KMT2AESR1ESR2TDP1TP53
SCHEMBL6829398 0.82 SMN1; SMN2 (0.40) KMT2ALMNAMEN1ALDH1A1HPGD
SCHEMBL1866333 0.81 HTT (0.42) KMT2AMEN1ALDH1A1HPGDHTT
Potassium SCHEMBL5102369 0.80 HTT (0.41) KMT2AMEN1ALDH1A1HPGDHTT
SCHEMBL5102368 0.80 HTT (0.41) KMT2AMEN1ALDH1A1HPGDHTT
SCHEMBL20723077 0.79 ALDH1A1 (0.43) KMT2AESR1LMNAMEN1ALDH1A1
SCHEMBL5791824 0.77 MAPT (0.40) KMT2ATDP1LMNAMEN1ALDH1A1
SCHEMBL2866226 0.76 ESR1 (0.46) KMT2AESR1ESR2TP53LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7678793-B2 Azolo triazines and pyrimidines BRISTOL-MYERS SQUIBB PHARMA COMPANY (US) 2010-03-16 US disclosed
EP-1908764-A1 Azolo triazines and pyrimidines Bristol-Myers Squibb Pharma Company (US) 2008-04-09 EP disclosed
EP-0915880-B1 AZOLO TRIAZINES AND PYRIMIDINES BRISTOL MYERS SQUIBB PHARMA CO (US) 2007-10-10 EP disclosed
US-20060252756-A1 Azolo triazines and pyrimidines BRISTOL-MYERS SQUIBB PHARMA COMPANY. 2006-11-09 US disclosed
US-7094782-B1 Azolo triazines and pyrimidines BRISTOL-MYERS SQUIBB COMPANY (US) 2006-08-22 US disclosed
EP-1344779-B1 Azolo-pyrimidines BRISTOL MYERS SQUIBB PHARMA CO (US) 2005-08-10 EP disclosed
EP-1049699-B1 PYRAZOLOTRIAZINES AS CRF ANTAGONISTS BRISTOL MYERS SQUIBB PHARMA CO (US) 2004-04-21 EP disclosed
EP-1344779-A1 Azolo-pyrimidines Bristol-Myers Squibb Pharma Company (US) 2003-09-17 EP disclosed
US-20030008885-A1 Azolo triazines and pyrimidines BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-01-09 US disclosed
US-6358950-B1 ADMINISTERING (1,5-A)-PYRAZOLO-1,3,5-TRIAZINE DERIVATIVES AS ANXIOLYTIC AGENTS AND ANTIDEPRESSANTS; CORTICOTROPIN RELEASING FACTOR ANTAGONISTS; CARDIOVASCULAR, AUTOIMMUNE, NERVOUS SYSTEM, EATING, AND PSYCHOLOGICAL DISORDERS BRISTOL-MYERS SQUIBB PHARMA COMPANY 2002-03-19 US disclosed
US-6313124-B1 AS CORTICOTROPIN RELEASING FACTOR (CRF) ANTAGONISTS USED FOR THERAPY OF ANXIETY, DEPRESSION, AND OTHER PSYCHIATRIC, NEUROLOGICAL DISORDERS AS WELL AS TREATMENT OF IMMUNOLOGICAL, CARDIOVASCULAR OR HEART-RELATED DISEASES DUPONT PHARMACEUTICALS COMPANY 2001-11-06 US disclosed
US-6191131-B1 PSYCHOLOGICAL, NERVOUS SYSTEM DISORDERS DUPONT PHARMACEUTICALS COMPANY 2001-02-20 US disclosed
US-6136809-A (1,5-A)-PYRAZOLO-PYRIMIDINES AND (1,5-A)-1,2,3-TRIAZOLO-PYRIMIDINES FOR TREATMENT OF CARDIOVASVULAR DISORDERS, STRESS AND PSYCHOLOGICAL DISORDERS WITH CORTICOTROPIN RELEASING FACTOR (CRF) ANTAGONIST DUPONT PHARMACEUTICALS (US) 2000-10-24 US disclosed
US-6124289-A TREATING ANXIETY OR DEPRESSION IN MAMMALS DUPONT PHARMACEUTICALS CO. (US) 2000-09-26 US disclosed
US-6060478-A ANTIDEPRESSANTS DUPONT PHARMACEUTICALS (US) 2000-05-09 US disclosed
EP-0915880-A1 AZOLO TRIAZINES AND PYRIMIDINES Du Pont Pharmaceuticals Company (US) 1999-05-19 EP disclosed
WO-1998003510-A1 AZOLO TRIAZINES AND PYRIMIDINES DU PONT PHARMACEUTICALS COMPANY (US) 1998-01-29 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 (2 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-20060252756-A1 Azolo triazines and pyrimidines CRH, CRHR1, CRHR2 KMT2A 4034/4885ESR1 2261/4885ESR2 1328/4885
US-20030008885-A1 Azolo triazines and pyrimidines CRH, CRHR1, CRHR2 KMT2A 4118/4885ESR1 2235/4885ESR2 1314/4885

“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.