SCHEMBL7954419

SCHEMBL7954419

COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1C(=O)Nc1cccc2[nH]c(CN3CCCCC3)nc12

nearest known ligand 0.55

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AVPR2 P30518 3/20 0.35
AVPR1A P37288 3/20 0.35
AVPR1B P47901 2/20 0.35
MLLT1 Q03111 4/20 0.35
CACNA1G O43497 1/20 0.34
MEN1 O00255 1/20 0.33
ALDH1A1 P00352 1/20 0.33
LMNA P02545 1/20 0.33
KMT2A Q03164 1/20 0.33
KDR P35968 1/20 0.33
HDAC3 O15379 1/20 0.32
BRD4 O60885 1/20 0.32
HDAC4 P56524 1/20 0.32
HDAC1 Q13547 1/20 0.32
HDAC7 Q8WUI4 1/20 0.32
HDAC2 Q92769 1/20 0.32
HDAC10 Q969S8 1/20 0.32
HDAC11 Q96DB2 1/20 0.32
HDAC8 Q9BY41 1/20 0.32
HDAC6 Q9UBN7 1/20 0.32

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 SCHEMBL7962024 0.99 AVPR2 (0.35) AVPR2AVPR1AAVPR1BMLLT1CACNA1G
SCHEMBL7967134 0.99 AVPR2 (0.35) AVPR2AVPR1AAVPR1BMLLT1CACNA1G
Hydrochloric Acid SCHEMBL7970772 0.99 AVPR2 (0.35) AVPR2AVPR1AAVPR1BMLLT1CACNA1G
SCHEMBL7430655 0.97 MAP3K7 (0.34) AVPR2AVPR1AAVPR1BCACNA1GKDR
Hydrochloric Acid SCHEMBL7964462 0.97 MAP3K7 (0.34) AVPR2AVPR1AAVPR1BCACNA1GKDR
SCHEMBL7966975 0.94 KDM4E (0.35) ALDH1A1LMNAKDRHDAC1
Hydrochloric Acid SCHEMBL7978179 0.94 KDM4E (0.35) ALDH1A1LMNAKDRHDAC1
SCHEMBL7954417 0.93 MLLT1 (0.34) MLLT1CACNA1GMEN1ALDH1A1LMNA
SCHEMBL7962166 0.93 AVPR2 (0.35) AVPR2AVPR1AAVPR1BLMNAHDAC3
SCHEMBL7964672 0.93 HDAC3 (0.35) AVPR2AVPR1AAVPR1BLMNAHDAC3

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