SCHEMBL7954492

SCHEMBL7954492

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]cnc12

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.44
BRD4 O60885 1/20 0.44
HDAC4 P56524 1/20 0.44
HDAC1 Q13547 1/20 0.44
HDAC7 Q8WUI4 1/20 0.44
HDAC2 Q92769 1/20 0.44
HDAC10 Q969S8 1/20 0.44
HDAC11 Q96DB2 1/20 0.44
HDAC8 Q9BY41 1/20 0.44
HDAC6 Q9UBN7 1/20 0.44
HDAC9 Q9UKV0 1/20 0.44
HDAC5 Q9UQL6 1/20 0.44
MAP3K7 O43318 7/20 0.40
PTK2 Q05397 1/20 0.37
AVPR2 P30518 3/20 0.36
AVPR1A P37288 3/20 0.36
AVPR1B P47901 2/20 0.36
ALK Q9UM73 1/20 0.34
CYP1A2 P05177 1/20 0.34
CYP3A4 P08684 1/20 0.34

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 SCHEMBL7965761 0.99 HDAC3 (0.44) HDAC3BRD4HDAC4HDAC1HDAC7
SCHEMBL7962290 0.93 MAP3K7 (0.44) HDAC3BRD4HDAC4HDAC1HDAC7
Hydrochloric Acid SCHEMBL7480961 0.92 MAP3K7 (0.44) HDAC3BRD4HDAC4HDAC1HDAC7
SCHEMBL7480849 0.91 AVPR2 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7
Hydrochloric Acid SCHEMBL7481449 0.91 AVPR2 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7
SCHEMBL7964672 0.90 HDAC3 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7
SCHEMBL7964762 0.90 AVPR2 (0.37) HDAC3BRD4HDAC4HDAC1HDAC7
Dimethylamine SCHEMBL7972125 0.90 AVPR2 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7
Hydrochloric Acid SCHEMBL7963053 0.90 HDAC3 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7
SCHEMBL7483624 0.90 HDAC3 (0.35) HDAC3BRD4HDAC4HDAC1HDAC7

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