SCHEMBL544593

SCHEMBL544593

C=CC(C#N)n1ccnc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP19A1 P11511 12/20 0.41
CYP17A1 P05093 4/20 0.41
MEN1 O00255 1/20 0.31
NR1I2 O75469 1/20 0.31
USP2 O75604 1/20 0.31
ABCB11 O95342 1/20 0.31
ALDH1A1 P00352 1/20 0.31
PLA2G1B P04054 1/20 0.31
TP53 P04637 1/20 0.31
PGR P06401 1/20 0.31
HSP90AA1 P07900 1/20 0.31
CYP3A4 P08684 1/20 0.31
MAPT P10636 1/20 0.31
IDO1 P14902 1/20 0.31
HPGD P15428 1/20 0.31
MAOA P21397 1/20 0.31
CNR1 P21554 1/20 0.31
HTR2A P28223 1/20 0.31
MAPK1 P28482 1/20 0.31
ADRA1A P35348 1/20 0.31

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
SCHEMBL537365 0.73
SCHEMBL2363788 0.73 CYP17A1 (0.46) CYP19A1CYP17A1MEN1NR1I2USP2
SCHEMBL19873293 0.73 CYP19A1 (0.47) CYP19A1CYP17A1MEN1NR1I2USP2
Water SCHEMBL28041772 0.72 CYP17A1 (0.42) CYP19A1CYP17A1
Hydrochloric Acid SCHEMBL28697092 0.71 CYP17A1 (0.45) CYP19A1CYP17A1MEN1NR1I2USP2
Iodide SCHEMBL27886591 0.71 CYP17A1 (0.45) CYP19A1CYP17A1MEN1NR1I2USP2
Bromide SCHEMBL28148968 0.71 CYP17A1 (0.45) CYP19A1CYP17A1MEN1NR1I2USP2
SCHEMBL28981613 0.70 CYP19A1 (0.36) CYP19A1CYP17A1
SCHEMBL17115770 0.69
SCHEMBL2511120 0.69

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2746264-A1 Substituted [1,2,4]triazole and imidazole compounds BASF SE (DE) 2014-06-25 EP disclosed
EP-2746255-A1 Substituted [1,2,4]triazole and imidazole compounds BASF SE (DE) 2014-06-25 EP disclosed
EP-2092377-B1 OPTICAL ARTICLE COMPRISING A DOUBLE-LAYER ABRASION AND SCRATCH RESISTANT COATING AND METHOD FOR PRODUCTION THEREOF ESSILOR INT (FR) 2012-02-08 EP disclosed
EP-2092377-A1 OPTICAL ARTICLE COMPRISING A DOUBLE-LAYER ABRASION AND SCRATCH RESISTANT COATING AND METHOD FOR PRODUCTION THEREOF ESSILOR INTERNATIONAL Compagnie Générale d'Optique (FR) 2009-08-26 EP disclosed
WO-2008062142-A1 OPTICAL ARTICLE COMPRISING A DOUBLE-LAYER ABRASION AND SCRATCH RESISTANT COATING AND METHOD FOR PRODUCTION THEREOF ESSILOR INTERNATIONAL (COMPAGNIE GENERALE D'OPTIQUE) (FR) 2008-05-29 WO disclosed
US-20040171844-A1 Dihydro-2H-naphthalene-1-one inhibitors of ras farnesyl transferase LEONARD DANIELE MARIE (US) 2004-09-02 US disclosed
US-20040063770-A1 Method for treating Alzheimer's disease WARNER-LAMBERT COMPANY 2004-04-01 US disclosed
US-20030232790-A1 Dihydro-2h-napthalene-1-one inhibitors of ras farnesyl transferase WARNER-LAMBERT COMPANY 2003-12-18 US disclosed
EP-1276724-A2 DIHYDRO-2H-NAPHTHALENE-1-ONE INHIBITORS OF RAS FARNESYL TRANSFERASE WARNER-LAMBERT COMPANY (US) 2003-01-22 EP disclosed
US-20010051642-A1 Method for treating Alzheimer's disease AHN KYUNGHYE (US) 2001-12-13 US disclosed
WO-2001079179-A2 DIHYDRO-2H-NAPHTHALENE-1-ONE INHIBITORS OF RAS FARNESYL TRANSFERASE WARNER-LAMBERT COMPANY (US) 2001-10-25 WO disclosed
US-4816589-A Aminopropylimidazoles W. R. GRACE & CO.-CONN. (US) 1989-03-28 US disclosed
US-4225723-A Process for the preparation of substituted arylcyanoalkyl and diaryl cyanoalkylimidazoles ROHM AND HAAS COMPANY (US) 1980-09-30 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 (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-20040171844-A1 Dihydro-2H-naphthalene-1-one inhibitors of ras farnesyl transferase NRAS, HRAS, FNTB CYP19A1 552/4885CYP17A1 209/4885MEN1 2640/4885
US-20040063770-A1 Method for treating Alzheimer's disease BACE1, BACE2, PSEN1 CYP19A1 203/4885CYP17A1 36/4885MEN1 3101/4885
US-20010051642-A1 Method for treating Alzheimer's disease BACE1, BACE2, PSEN1 CYP19A1 203/4885CYP17A1 36/4885MEN1 3101/4885
US-20030232790-A1 Dihydro-2h-napthalene-1-one inhibitors of ras farnesyl transferase NRAS, FNTA, CYP46A1 CYP19A1 192/4885CYP17A1 52/4885MEN1 2064/4885

“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.