SCHEMBL1096716

SCHEMBL1096716

Cn1cc(C(=O)OC(C)(C)C)c2ccc(I)cc21

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NR4A2 P43354 8/20 0.44
GABRG2 P18507 4/20 0.44
GABRB3 P28472 4/20 0.44
GABRA5 P31644 4/20 0.44
GABRA1 P14867 3/20 0.41
GABRA3 P34903 2/20 0.41
GABRA2 P47869 2/20 0.41
HTT P42858 1/20 0.38
GABRA6 Q16445 1/20 0.37
POLB P06746 1/20 0.35
L3MBTL1 Q9Y468 1/20 0.35
BRD4 O60885 1/20 0.35
MITF O75030 1/20 0.35
ALDH1A1 P00352 1/20 0.35
LMNA P02545 1/20 0.35
MAPT P10636 1/20 0.35
KMT2A Q03164 1/20 0.35
NPSR1 Q6W5P4 1/20 0.35
MAP2K2 P36507 1/20 0.34
MAP2K1 Q02750 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
SCHEMBL19202569 0.84 NR4A2 (0.63) NR4A2BRD4ALDH1A1LMNAMAPT
SCHEMBL1096698 0.83 NR4A2 (0.44) NR4A2GABRG2GABRB3GABRA5GABRA1
SCHEMBL30525813 0.83 NR4A2 (0.44) NR4A2GABRG2GABRB3GABRA5GABRA1
SCHEMBL17995258 0.80 NR4A2 (0.69) NR4A2HTTPOLBL3MBTL1BRD4
SCHEMBL1097177 0.79 KMT2A (0.47) NR4A2HTTPOLBMITFALDH1A1
SCHEMBL7501910 0.75 ALDH1A1 (0.40) NR4A2HTTPOLBMITFALDH1A1
SCHEMBL25742160 0.74 LMNA (0.46) NR4A2HTTPOLBMITFALDH1A1
SCHEMBL25742178 0.73 ALDH1A1 (0.38) NR4A2HTTPOLBL3MBTL1MITF
SCHEMBL25742163 0.72 LMNA (0.43) NR4A2HTTPOLBMITFALDH1A1
SCHEMBL22790288 0.72 SCN9A (0.41) NR4A2LMNAMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-114008040-B Compounds for modulating FXR 南京瑞捷医药科技有限公司 2024-09-10 CN disclosed
US-20220227745-A1 Compounds For Modulating FXR NANJING RUIJIE PHARMA TECH CO., LTD. (CN) 2022-07-21 US disclosed
CN-114008040-A Compounds for modulating FXR 南京瑞捷医药科技有限公司 2022-02-01 CN disclosed
WO-2020249064-A1 COMPOUNDS FOR MODULATING FXR NANJING RUIJIE PHARMA CO., LTD. (CN) 2020-12-17 WO disclosed
WO-2020249064-A1 COMPOUNDS FOR MODULATING FXR NANJING RUIJIE PHARMA CO., LTD. (CN) 2020-12-17 WO disclosed
US-8153624-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-04-10 US disclosed
US-8153624-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-04-10 US disclosed
US-8153624-B2 Compounds and methods for modulating FXR ELI LILLY AND COMPANY (US) 2012-04-10 US disclosed
EP-2178851-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2011-12-28 EP disclosed
EP-2178851-B1 COMPOUNDS AND METHODS FOR MODULATING FXR LILLY CO ELI (US) 2011-12-28 EP disclosed
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2010-06-17 US disclosed
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2010-06-17 US disclosed
US-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR ELI LILLY AND COMPANY (US) 2010-06-17 US 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-20100152166-A1 COMPOUNDS AND METHODS FOR MODULATING FXR NR1H4, FXR1, SLC10A1 NR4A2 570/4885GABRG2 1095/4885GABRB3 554/4885
US-20220227745-A1 Compounds For Modulating FXR NR1H4, FXR1, FXR2 NR4A2 126/4885GABRG2 454/4885GABRB3 305/4885

“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.