SCHEMBL498322

SCHEMBL498322

COC(=O)c1ccc(-c2ccc(O)cc2Br)cc1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CA12 O43570 6/20 0.58
CA1 P00915 6/20 0.58
CA2 P00918 6/20 0.58
CA9 Q16790 6/20 0.58
CA14 Q9ULX7 6/20 0.58
CA7 P43166 5/20 0.58
EGFR P00533 2/20 0.56
ALDH1A1 P00352 2/20 0.47
TP53 P04637 2/20 0.47
CYP1A2 P05177 1/20 0.47
CYP3A4 P08684 1/20 0.47
CYP2C9 P11712 1/20 0.47
HPGD P15428 1/20 0.47
ALOX15 P16050 1/20 0.47
ALOX12 P18054 1/20 0.47
CYP2C19 P33261 1/20 0.47
CKS1B P61024 1/20 0.47
SKP2 Q13309 1/20 0.47
HIF1A Q16665 1/20 0.47
HSD17B10 Q99714 1/20 0.47

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
SCHEMBL29471988 0.84 EGFR (0.56) CA12CA1CA2CA9CA14
SCHEMBL22532474 0.84 EGFR (0.56) CA12CA1CA2CA9CA14
SCHEMBL497642 0.84 CA1 (0.61) CA12CA1CA2CA9CA14
SCHEMBL497983 0.83 HSD17B1 (0.69) CA12CA1CA2CA9CA14
SCHEMBL22532196 0.81 EGFR (0.52) CA12CA1CA2CA9CA14
SCHEMBL29471965 0.81 EGFR (0.52) CA12CA1CA2CA9CA14
SCHEMBL497922 0.81 CA12 (0.58) CA12CA1CA2CA9CA14
SCHEMBL497995 0.81 HSD17B1 (0.58) CA12CA1CA2CA9CA14
SCHEMBL23226530 0.80 NOTUM (0.54) CA12CA1CA2CA9CA14
SCHEMBL22531730 0.80 NOTUM (0.50) CA12CA1CA2CA9CA14

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8106077-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-01-31 US disclosed
US-7846960-B2 FXR agonists ELI LILLY AND COMPANY (US) 2010-12-07 US disclosed
EP-2029547-B1 FXR AGONISTS LILLY CO ELI (US) 2010-04-28 EP disclosed
EP-2029558-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2010-03-10 EP disclosed
US-20090270460-A1 FXR AGONISTS JPMORGAN CHASE BANK, N.A., AS SUCCESSOR COLLATERAL AGENT 2009-10-29 US 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-2029547-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
EP-2029558-A2 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2009-03-04 EP disclosed
WO-2007140183-A1 FXR AGONISTS ELI LILLY AND COMPANY (US) 2007-12-06 WO 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-20090270460-A1 FXR AGONISTS NR1H4, SLC10A1, GPBAR1 CA12 4483/4885CA1 4489/4885CA2 4145/4885
US-20090093524-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, SLC10A1, FXR1 CA12 4104/4885CA1 3660/4885CA2 3228/4885

“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.