SCHEMBL498685

SCHEMBL498685

CC(C)n1nc(C(=O)O)c2ccc(Br)cc21

nearest known ligand 0.46

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 3/20 0.46
PDGFRA P16234 1/20 0.43
CDK5 Q00535 1/20 0.43
TYRO3 Q06418 1/20 0.43
HTR4 Q13639 8/20 0.38
HPGD P15428 1/20 0.38
HCAR3 P49019 1/20 0.38
HCAR2 Q8TDS4 1/20 0.38
ELANE P08246 2/20 0.37
MCL1 Q07820 1/20 0.37
RBP4 P02753 1/20 0.37
DHODH Q02127 1/20 0.35
EGLN1 Q9GZT9 1/20 0.34
MYC P01106 1/20 0.34
NR4A1 P22736 1/20 0.34

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
SCHEMBL23218912 0.88 ELANE (0.45) NLRP3PDGFRACDK5TYRO3HTR4
SCHEMBL492267 0.85 PDGFRA (0.40) NLRP3PDGFRACDK5TYRO3ELANE
SCHEMBL498197 0.85 ELANE (0.51) NLRP3PDGFRACDK5TYRO3HTR4
SCHEMBL14817010 0.84 KDM4E (0.42) HTR4HPGDHCAR3HCAR2ELANE
SCHEMBL492125 0.80 PDGFRA (0.47) PDGFRACDK5TYRO3ELANEMCL1
SCHEMBL26980324 0.79 RBP4 (0.44) HTR4HPGDRBP4
SCHEMBL24247729 0.79 PDGFRA (0.41) NLRP3PDGFRACDK5TYRO3ELANE
SCHEMBL29805676 0.78 HTR4 (0.55) HTR4
SCHEMBL1832626 0.78 HTR4 (0.55) HTR4
Hydrochloric Acid SCHEMBL1405875 0.77 HTR4 (0.54) HTR4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180148418-A1 AMIDO-SUBSTITUTED CYCLOHEXANE DERIVATIVES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2018-05-31 US disclosed
EP-3292107-A1 AMIDO-SUBSTITUTED CYCLOHEXANE DERIVATIVES Bayer Pharma Aktiengesellschaft (DE) 2018-03-14 EP disclosed
WO-2016177658-A1 AMIDO-SUBSTITUTED CYCLOHEXANE DERIVATIVES BAYER PHARMA AKTIENGESELLSCHAFT (DE) 2016-11-10 WO disclosed
US-8106077-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-01-31 US disclosed
EP-2029558-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2010-03-10 EP disclosed
CN-101448798-A Compounds and methods for modulating FXR LILLY CO ELI (US) 2009-06-03 CN disclosed
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-04-09 US disclosed
EP-2029558-A2 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2007140174-A2 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2007-12-06 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 (2 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-20180148418-A1 AMIDO-SUBSTITUTED CYCLOHEXANE DERIVATIVES C1R, C9, C1S NLRP3 972/4885PDGFRA 2707/4885CDK5 1900/4885
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 NLRP3 2977/4885PDGFRA 3161/4885CDK5 1566/4885

“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.