SCHEMBL22347378

SCHEMBL22347378

CC(C)(C)C(=O)CC(=O)c1cccc([N+](=O)[O-])c1

nearest known ligand 0.61

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.58
CES2 O00748 1/20 0.57
CES1 P23141 1/20 0.57
LMNA P02545 1/20 0.56
HPGD P15428 1/20 0.56
L3MBTL1 Q9Y468 1/20 0.56
TP53 P04637 1/20 0.55
MAPT P10636 1/20 0.54
MAPK1 P28482 1/20 0.54
KMT2A Q03164 3/20 0.54
MEN1 O00255 2/20 0.54
TSHR P16473 2/20 0.54
KMO O15229 1/20 0.53
SMN1; SMN2 Q16637 1/20 0.51
KCNH2 Q12809 1/20 0.51

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
SCHEMBL11508685 0.85 CES2 (0.57) ALDH1A1CES2CES1LMNAHPGD
SCHEMBL18302432 0.83 TP53 (0.65) ALDH1A1CES2CES1HPGDTP53
SCHEMBL18302433 0.83 TP53 (0.65) ALDH1A1CES2CES1HPGDTP53
SCHEMBL27570821 0.83 ALDH1A1 (0.68) ALDH1A1CES2CES1LMNAHPGD
SCHEMBL38656427 0.83 ALDH1A1 (0.68) ALDH1A1CES2CES1LMNAHPGD
SCHEMBL8921654 0.83 ALDH1A1 (0.68) ALDH1A1CES2CES1LMNAHPGD
SCHEMBL9481732 0.82 ERCC5 (0.47) CES1HPGDMAPTMAPK1KMT2A
SCHEMBL5869531 0.82 MAPT (0.62) ALDH1A1CES2CES1LMNAHPGD
SCHEMBL1420764 0.81 TP53 (0.67) ALDH1A1CES2CES1HPGDTP53
SCHEMBL1420765 0.81 TP53 (0.67) ALDH1A1CES2CES1HPGDTP53

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11713312-B2 Substituted bicyclic compounds as farnesoid X receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2023-08-01 US disclosed
US-11713312-B2 Substituted bicyclic compounds as farnesoid X receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2023-08-01 US disclosed
US-11713312-B2 Substituted bicyclic compounds as farnesoid X receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2023-08-01 US disclosed
US-20220135550-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS BRISTOL MYERS SQUIBB CO (US) 2022-05-05 US disclosed
US-20220135550-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS BRISTOL MYERS SQUIBB CO (US) 2022-05-05 US disclosed
US-11254663-B2 Substituted bicyclic compounds as farnesoid X receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2022-02-22 US disclosed
US-11254663-B2 Substituted bicyclic compounds as farnesoid X receptor modulators BRISTOL-MYERS SQUIBB COMPANY (US) 2022-02-22 US disclosed
EP-3924336-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS Bristol-Myers Squibb Company (US) 2021-12-22 EP disclosed
CN-113710656-A Substituted bicyclic compounds as farnesoid X receptor modulators 百时美施贵宝公司 2021-11-26 CN disclosed
WO-2020168143-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2020-08-20 WO disclosed
WO-2020168143-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS BRISTOL-MYERS SQUIBB COMPANY (US) 2020-08-20 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 (3 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-20220135550-A1 SUBSTITUTED BICYCLIC COMPOUNDS AS FARNESOID X RECEPTOR MODULATORS FXR1, NR1H4, FXR2 ALDH1A1 2862/4885CES2 3448/4885CES1 424/4885
US-11254663-B2 Substituted bicyclic compounds as farnesoid X receptor modulators FXR1, NR1H4, FXR2 ALDH1A1 2862/4885CES2 3448/4885CES1 424/4885
US-11713312-B2 Substituted bicyclic compounds as farnesoid X receptor modulators FXR1, NR1H4, FXR2 ALDH1A1 2862/4885CES2 3448/4885CES1 424/4885

“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.