SCHEMBL4743313

SCHEMBL4743313

COc1ccc2cc(CNCCc3ccc(Br)cc3)c(-c3ccco3)nc2c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
GPBAR1 Q8TDU6 19/20 1.00
KDM4E B2RXH2 1/20 0.49
MEN1 O00255 1/20 0.49
ALDH1A1 P00352 1/20 0.49
POLB P06746 1/20 0.49
MAPT P10636 1/20 0.49
THRB P10828 1/20 0.49
HPGD P15428 1/20 0.49
ALOX12 P18054 1/20 0.49
PTPN7 P35236 1/20 0.49
HTT P42858 1/20 0.49
RECQL P46063 1/20 0.49
RAB9A P51151 1/20 0.49
BLM P54132 1/20 0.49
KMT2A Q03164 1/20 0.49
MCL1 Q07820 1/20 0.49
TDP1 Q9NUW8 1/20 0.49

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
SCHEMBL14106141 0.91 GPBAR1 (0.83) GPBAR1KDM4EMEN1ALDH1A1POLB
SCHEMBL4740438 0.85 GPBAR1 (0.75) GPBAR1PTPN7
SCHEMBL4878786 0.84 GPBAR1 (1.00) GPBAR1
SCHEMBL4882348 0.83 GPBAR1 (1.00) GPBAR1
SCHEMBL4871700 0.82 GPBAR1 (1.00) GPBAR1
SCHEMBL4785457 0.81 GPBAR1 (1.00) GPBAR1
SCHEMBL4739147 0.81 GPBAR1 (0.72) GPBAR1
SCHEMBL14065465 0.81 GPBAR1 (0.72) GPBAR1
SCHEMBL4741378 0.80 GPBAR1 (1.00) GPBAR1
Hydrochloric Acid SCHEMBL4742070 0.80 GPBAR1 (0.71) GPBAR1

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-20080221161-A1 HETEROCYCLIC MODULATORS OF TGR5 FOR TREATMENT OF DISEASE KALYPSYS, INC. (US) 2008-09-11 US disclosed
US-20080221161-A1 HETEROCYCLIC MODULATORS OF TGR5 FOR TREATMENT OF DISEASE KALYPSYS, INC. (US) 2008-09-11 US disclosed
US-20080221161-A1 HETEROCYCLIC MODULATORS OF TGR5 FOR TREATMENT OF DISEASE KALYPSYS, INC. (US) 2008-09-11 US disclosed
WO-2008097976-A1 HETEROCYCLIC MODULATORS OF TGR5 FOR TREATMENT OF DISEASE KALYPSYS, INC. (US) 2008-08-14 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080221161-A1 HETEROCYCLIC MODULATORS OF TGR5 FOR TREATMENT OF DISEASE GPR119, GPBAR1, LDLR GPBAR1 2/4885KDM4E 3744/4885MEN1 4772/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.