SCHEMBL9744163

SCHEMBL9744163

CCn1cc(C(=O)OCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)/C=N\OCc4csc(N)n4)[C@H]3SC2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DRD3 P35462 1/20 0.44
KDM4E B2RXH2 11/20 0.43
ALDH1A1 P00352 9/20 0.43
HPGD P15428 4/20 0.43
MEN1 O00255 4/20 0.43
KMT2A Q03164 4/20 0.43
NPC1 O15118 1/20 0.43
GAA P10253 1/20 0.43
RAD52 P43351 1/20 0.43
HSD17B10 Q99714 2/20 0.42
NR1I2 O75469 2/20 0.41
ALB P02768 1/20 0.41
MAPT P10636 1/20 0.41
PPARG P37231 1/20 0.41
SLC22A6 Q4U2R8 1/20 0.41
SLC22A8 Q8TCC7 1/20 0.41
SLC22A11 Q9NSA0 1/20 0.41
GLA P06280 1/20 0.41
HTR2C P28335 1/20 0.40
LMNA P02545 1/20 0.39

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
SCHEMBL10378457 0.87 KDM4E (0.44) KDM4EALDH1A1HPGDHSD17B10NR1I2
Trifluoroacetic Acid SCHEMBL9844206 0.87 KDM4E (0.42) KDM4EALDH1A1HPGDHSD17B10NR1I2
SCHEMBL9744180 0.83 DRD3 (0.55) DRD3KDM4EALDH1A1HPGDMEN1
SCHEMBL9744109 0.83 NR1I2 (0.53) ALDH1A1KMT2AHSD17B10NR1I2ALB
SCHEMBL9744095 0.83 TUBB4A (0.47) KDM4EALDH1A1HPGDHSD17B10NR1I2
SCHEMBL9551564 0.81 NR1I2 (0.62) ALDH1A1KMT2AHSD17B10NR1I2ALB
SCHEMBL9551553 0.81 NR1I2 (0.62) KDM4EALDH1A1HPGDKMT2AHSD17B10
SCHEMBL9744151 0.80 NR1I2 (0.41) ALDH1A1HPGDHSD17B10NR1I2ALB
SCHEMBL9744011 0.80 NR1I2 (0.54) ALDH1A1KMT2AHSD17B10NR1I2ALB
SCHEMBL9745731 0.80 ALDH1A1 (0.57) DRD3KDM4EALDH1A1HPGDMEN1

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
US-5147871-A Anti-bacterial cephalosporin compounds HOFFMANN LA-ROCHE, INC. (US) 1992-09-15 US disclosed