SCHEMBL11238593

SCHEMBL11238593

N=C(N)Nc1nc(-c2cc(N)ccc2Br)cs1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AMY1A P0DUB6 2/20 0.43
PLAU P00749 3/20 0.40
HSD17B10 Q99714 1/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
HTT P42858 2/20 0.39
NPSR1 Q6W5P4 2/20 0.39
HSPD1 P10809 1/20 0.39
HSPE1 P61604 1/20 0.39
ALOX5 P09917 1/20 0.39
HDAC3 O15379 3/20 0.38
HDAC1 Q13547 3/20 0.38
HDAC2 Q92769 3/20 0.38
HDAC10 Q969S8 3/20 0.38
HDAC8 Q9BY41 3/20 0.38
HDAC6 Q9UBN7 3/20 0.38
HDAC4 P56524 2/20 0.38
HDAC7 Q8WUI4 2/20 0.38
HDAC11 Q96DB2 2/20 0.38

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
SCHEMBL11248482 0.84 MEN1 (0.47) AMY1APLAUMEN1KMT2ASMN1; SMN2
SCHEMBL11243699 0.81 SIRT5 (0.41) AMY1APLAUMEN1KMT2A
SCHEMBL3613054 0.81 RAB9A (0.47) MEN1KMT2AHTTHDAC3HDAC1
Bromide SCHEMBL11240412 0.80 RAB9A (0.46) MEN1KMT2AHTTHDAC3HDAC1
SCHEMBL3612676 0.79 CSNK2A1 (0.45) AMY1APLAUMEN1KMT2ASMN1; SMN2
SCHEMBL3604799 0.77 ALOX5 (0.61) AMY1AHSD17B10MEN1KMT2ASMN1; SMN2
SCHEMBL2393684 0.76 HDAC3 (0.59) HSD17B10MEN1KMT2ASMN1; SMN2HTT
SCHEMBL3612827 0.75 ATP4A (0.47) PLAUMEN1KMT2ASMN1; SMN2TYR
Bromide SCHEMBL7141567 0.75 HDAC3 (0.58) HSD17B10MEN1KMT2ASMN1; SMN2HTT
Hydrochloric Acid SCHEMBL11254127 0.75 HDAC3 (0.60) HSD17B10MEN1KMT2ASMN1; SMN2HTT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-0003640-B1 ANTISECRETORY GUANIDINE DERIVATIVES, PROCESSES FOR THEIR MANUFACTURE AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM IMPERIAL CHEMICAL INDUSTRIES PLC (GB) 1982-01-27 EP disclosed