SCHEMBL21393213

SCHEMBL21393213

NC[C@@H]1CC[C@H](n2nnc3cncnc32)C1

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ADA P00813 1/20 0.41
CYP1A2 P05177 9/20 0.36
CYP3A4 P08684 7/20 0.36
ALDH1A1 P00352 5/20 0.36
CYP2C9 P11712 4/20 0.36
CYP2C19 P33261 3/20 0.36
MAPK6 Q16659 1/20 0.35
HRH4 Q9H3N8 2/20 0.34
TSHR P16473 3/20 0.33
HPGD P15428 2/20 0.33
ALOX15 P16050 2/20 0.33
CYP2D6 P10635 1/20 0.33
MAPK1 P28482 1/20 0.32
ADCY5 O95622 5/20 0.32
CASP1 P29466 1/20 0.31
CASP7 P55210 1/20 0.31
HSD17B10 Q99714 1/20 0.31
RPS6KB1 P23443 1/20 0.31

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
SCHEMBL21392994 0.78 ADA (0.38) ADACYP1A2CYP3A4ALDH1A1CYP2C9
SCHEMBL21393219 0.78 ADCY5 (0.44) CYP1A2CYP3A4ALDH1A1CYP2C9CYP2C19
SCHEMBL10475412 0.66 AHCY (0.58) ADCY5
SCHEMBL21392942 0.65 ADCY5 (0.44) ADACYP1A2CYP3A4ALDH1A1CYP2C9
SCHEMBL10475401 0.64 AHCY (0.42) ADCY5
SCHEMBL7474436 0.62 ADA (0.42) ADACYP1A2CYP3A4ALDH1A1CYP2C9
SCHEMBL25047848 0.61 ADK (0.50) ADCY5
SCHEMBL25049187 0.60 PIP4K2A (0.39) ADCY5
SCHEMBL19553770 0.60 ADORA2A (0.49) CYP1A2CYP3A4ALDH1A1CYP2C9CYP2C19
SCHEMBL21138474 0.59 AHCY (0.48) MAPK1ADCY5RPS6KB1

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
WO-2019180683-A1 STING MODULATOR COMPOUNDS WITH SULFAMATE LINKAGES, AND METHODS OF MAKING AND USING TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2019-09-26 WO disclosed