SCHEMBL6981995

SCHEMBL6981995

S=c1nc(-c2ccccc2Cl)[nH][nH]1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
DCUN1D1 Q96GG9 10/20 1.00
ALDH1A1 P00352 7/20 1.00
KDM4E B2RXH2 6/20 1.00
APOBEC3G Q9HC16 3/20 1.00
TDP1 Q9NUW8 2/20 1.00
RXFP1 Q9HBX9 2/20 0.64
GAA P10253 3/20 0.62
HPGD P15428 3/20 0.62
MPI P34949 2/20 0.62
MAPT P10636 1/20 0.62
MAPK1 P28482 1/20 0.62
GFER P55789 2/20 0.50
NPC1 O15118 2/20 0.47
RAB9A P51151 2/20 0.47
GPR55 Q9Y2T6 1/20 0.47
CXCR2 P25025 1/20 0.46
TP53 P04637 1/20 0.45
CYP1A2 P05177 1/20 0.45
ALPL P05186 1/20 0.45
CYP3A4 P08684 1/20 0.45

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
SCHEMBL28371630 0.73 DCUN1D1 (1.00) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL7688464 0.71 DCUN1D1 (1.00) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL10944351 0.65 NR1H2 (0.77) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL416830 0.65 MGAM (0.49) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL29802156 0.65 CYP2A6 (0.67) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL671133 0.65 CYP2A6 (0.67) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL29883244 0.65 CYP2A6 (0.67) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL18015441 0.65 LDHA (0.54) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL15798384 0.65 ALDH1A1 (0.47) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1
SCHEMBL23758280 0.64 MGAM (0.55) DCUN1D1ALDH1A1KDM4EAPOBEC3GTDP1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1109790-B1 1, 2, 4-TRIAZOLE-3-THIONE COMPOUNDS ASTRAZENECA AB (SE) 2003-05-14 EP disclosed
EP-1109790-A1 1, 2, 4-TRIAZOLE-3-THIONE COMPOUNDS AstraZeneca AB (SE) 2001-06-27 EP disclosed
WO-2000012489-A1 1, 2, 4-TRIAZOLE-3-THIONE COMPOUNDS ASTRAZENECA AB (SE) 2000-03-09 WO disclosed