SCHEMBL8968206

SCHEMBL8968206

CC(C)(C)c1ccc(C#N)cc1NC(=Nc1cccnc1)NC#N

nearest known ligand 0.42

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ABCC9 O60706 9/20 0.42
KCNJ11 Q14654 9/20 0.42
ABCC8 Q09428 4/20 0.42
KCNJ8 Q15842 4/20 0.42
CYP3A4 P08684 2/20 0.42
MEN1 O00255 1/20 0.42
CYP1A2 P05177 1/20 0.42
CYP2D6 P10635 1/20 0.42
KMT2A Q03164 1/20 0.42
IMPDH2 P12268 2/20 0.39
CYP11B2 P19099 2/20 0.36
CYP17A1 P05093 1/20 0.36
CYP11B1 P15538 1/20 0.36
CYP3A5 P20815 1/20 0.36
ADRB2 P07550 4/20 0.35
ADRB1 P08588 4/20 0.35
ADRB3 P13945 4/20 0.35
P2RX7 Q99572 1/20 0.35

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
SCHEMBL8968832 0.87 ABCC9 (0.42) ABCC9KCNJ11KMT2AIMPDH2ADRB2
SCHEMBL8968199 0.78 ABCC9 (0.45) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL8968203 0.78 ABCC9 (0.45) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL8968218 0.75 CYP11B1 (0.54) MEN1KMT2ACYP11B2CYP11B1
SCHEMBL9463613 0.75 ABCC9 (0.49) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL4685508 0.73 HTR3E (0.47) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL11156370 0.72 ABCC9 (0.52) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL11153500 0.72 ABCC9 (0.52) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL8747731 0.72 ABCC9 (0.58) ABCC9KCNJ11ABCC8KCNJ8CYP3A4
SCHEMBL3633060 0.72 ABCC9 (0.58) ABCC9KCNJ11ABCC8KCNJ8CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5547966-A Aryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1996-08-20 US claimed
EP-0656350-A1 Biaryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1995-06-07 EP claimed
US-5547966-A Aryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1996-08-20 US disclosed
EP-0656350-A1 Biaryl urea and related compounds BRISTOL-MYERS SQUIBB COMPANY (US) 1995-06-07 EP disclosed