SCHEMBL7966903

SCHEMBL7966903

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCC(=C=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1N

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAPT P10636 4/20 0.36
ALDH1A1 P00352 3/20 0.36
KMT2A Q03164 2/20 0.35
LMNA P02545 1/20 0.35
MAPK1 P28482 1/20 0.35
KDM4E B2RXH2 2/20 0.34
CYP1A2 P05177 2/20 0.34
CYP2C9 P11712 2/20 0.34
MAP3K7 O43318 2/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
CYP2C19 P33261 1/20 0.34
EGFR P00533 1/20 0.34
MEN1 O00255 1/20 0.34
ABCB1 P08183 1/20 0.34
NPC1 O15118 1/20 0.33
RAB9A P51151 1/20 0.33
AVPR2 P30518 1/20 0.33
AVPR1A P37288 1/20 0.33
AVPR1B P47901 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 SCHEMBL7482761 0.99 MAPT (0.35) MAPTALDH1A1KMT2ALMNAMAPK1
SCHEMBL7966890 0.92 AVPR2 (0.39) MAPTALDH1A1KDM4ECYP1A2CYP2C9
Hydrochloric Acid SCHEMBL7964351 0.92 AVPR2 (0.38) MAPTALDH1A1KDM4ECYP1A2CYP2C9
SCHEMBL7478471 0.91 MAP3K7 (0.36) KMT2AMAP3K7CYP3A4MEN1ABCB1
SCHEMBL7342762 0.86 AVPR2 (0.41) MAPTALDH1A1CYP1A2CYP3A4EGFR
SCHEMBL7966897 0.85 ALDH1A1 (0.34) MAPTALDH1A1KMT2ALMNAMAPK1
SCHEMBL7968552 0.85 HDAC8 (0.41) MAPTKMT2ALMNAMAP3K7MEN1
SCHEMBL7597522 0.85 MAP3K7 (0.36) MAP3K7ABCB1AVPR2AVPR1AAVPR1B
SCHEMBL7975461 0.84 MAP3K7 (0.37) MAPTMAP3K7ABCB1AVPR2AVPR1A
Hydrochloric Acid SCHEMBL7971982 0.84 MAP3K7 (0.37) MAPTLMNAMAP3K7EGFRAVPR2

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