SCHEMBL7961971

SCHEMBL7961971

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1cccc2[nH]c(CNC(=O)OC(C)(C)C)nc12

nearest known ligand 0.49

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
AVPR2 P30518 4/20 0.37
AVPR1A P37288 4/20 0.37
AVPR1B P47901 4/20 0.37
BRD4 O60885 1/20 0.36
PARP1 P09874 1/20 0.36
JAK2 O60674 1/20 0.36
MAP3K7 O43318 4/20 0.35
ABL1 P00519 1/20 0.33
SRC P12931 1/20 0.33
PDE3B Q13370 2/20 0.33
PDE3A Q14432 2/20 0.33
IRAK4 Q9NWZ3 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
SCHEMBL7967361 0.98 BRD4 (0.36) AVPR2AVPR1AAVPR1BBRD4PARP1
SCHEMBL7964818 0.94 PDE3B (0.35) BRD4PARP1PDE3BPDE3A
SCHEMBL7955465 0.92 BRD4 (0.36) AVPR2AVPR1AAVPR1BBRD4PARP1
SCHEMBL7969942 0.92 JAK2 (0.35) BRD4PARP1JAK2MAP3K7ABL1
SCHEMBL7962108 0.92 PARP1 (0.36) AVPR2AVPR1AAVPR1BBRD4PARP1
SCHEMBL7954718 0.90 AVPR2 (0.39) AVPR2AVPR1AAVPR1BBRD4PARP1
SCHEMBL7969777 0.90 JAK2 (0.39) AVPR2AVPR1ABRD4PARP1JAK2
Hydrochloric Acid SCHEMBL7966658 0.89 AVPR2 (0.39) AVPR2AVPR1AAVPR1BBRD4PARP1
SCHEMBL7482373 0.89 BRD4 (0.34) BRD4PARP1IRAK4
SCHEMBL7483103 0.88 BRD4 (0.36) BRD4PARP1IRAK4

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