SCHEMBL7961839

SCHEMBL7961839

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(Cc3ccccn3)nc12

nearest known ligand 0.54

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AVPR2 P30518 4/20 0.37
AVPR1A P37288 4/20 0.37
AVPR1B P47901 3/20 0.37
MAP3K7 O43318 4/20 0.35
EGFR P00533 2/20 0.34
IRAK4 Q9NWZ3 2/20 0.34
KDM4E B2RXH2 1/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
HPGD P15428 1/20 0.34
DHODH Q02127 1/20 0.33
ERBB2 P04626 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
Hydrochloric Acid SCHEMBL7964821 0.99 AVPR2 (0.37) AVPR2AVPR1AAVPR1BMAP3K7EGFR
SCHEMBL7970476 0.93 MAP3K7 (0.36) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
Hydrochloric Acid SCHEMBL7967575 0.92 AVPR2 (0.36) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
SCHEMBL7954148 0.92 MAP3K7 (0.39) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
SCHEMBL7598670 0.92 AVPR2 (0.39) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
Hydrochloric Acid SCHEMBL7955263 0.92 AVPR2 (0.39) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
SCHEMBL7962035 0.92 AVPR2 (0.37) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
Hydrochloric Acid SCHEMBL7966665 0.92 MAP3K7 (0.38) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
SCHEMBL7479606 0.92 AVPR2 (0.37) AVPR2AVPR1AAVPR1BMAP3K7IRAK4
SCHEMBL7596841 0.92 AVPR2 (0.37) AVPR2AVPR1AAVPR1BMAP3K7IRAK4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6316482-B1 FOR THERAPY AND PROPHYLAXIS OF HYPERTENSION, HEART FAILURE, RENAL INSUFFICIENCY, EDEMA, ASCITES, VASOPRESSIN PARASECRETION SYNDROME, HEPATOCIRRHOSIS, HYPONATREMIA, HYPOKALEMIA, DIABETIC, CIRCULATION DISORDER, CEREBROVASCULAR DISEASE FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-11-13 US disclosed
US-6207693-B1 Benzamide derivatives having a vasopressin antagonistic activity FUJISAWA PHARMACEUTICAL CO., LTD. (JP) 2001-03-27 US disclosed