SCHEMBL17839887

SCHEMBL17839887

CC(C)n1nc(C#N)c2ccc(Br)cc21

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ NLRP3 Q96P20 2/20 0.39
▸ PDGFRA P16234 1/20 0.35
▸ CDK5 Q00535 1/20 0.35
▸ TYRO3 Q06418 1/20 0.35
▸ ELANE P08246 2/20 0.33
▸ SMN1; SMN2 Q16637 2/20 0.33
▸ F2 P00734 1/20 0.33
▸ PLAU P00749 1/20 0.33
▸ CTRB1 P17538 1/20 0.33
▸ PRKDC P78527 1/20 0.33
▸ RET P07949 1/20 0.32
▸ PDE10A Q9Y233 1/20 0.31
▸ ALDH1A1 P00352 2/20 0.30
▸ LMNA P02545 1/20 0.30
▸ HTT P42858 1/20 0.30
▸ ERBB2 P04626 1/20 0.30
▸ KDM4E B2RXH2 1/20 0.30
▸ HPGD P15428 1/20 0.30
▸ MTOR P42345 1/20 0.30

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
SCHEMBL26619479 0.88 SMN1; SMN2 (0.41) NLRP3ELANESMN1; SMN2PRKDCALDH1A1
SCHEMBL29985546 0.80 PDGFRA (0.38) PDGFRACDK5TYRO3ELANESMN1; SMN2
SCHEMBL17802138 0.80 PDGFRA (0.38) PDGFRACDK5TYRO3ELANESMN1; SMN2
SCHEMBL31262017 0.78 SMN1; SMN2 (0.33) NLRP3PDGFRACDK5TYRO3ELANE
SCHEMBL16596067 0.78 GRM4 (0.43) NLRP3PDGFRACDK5TYRO3SMN1; SMN2
SCHEMBL25036653 0.76 NLRP3 (0.44) NLRP3PDGFRACDK5TYRO3SMN1; SMN2
SCHEMBL13322761 0.76 PDGFRA (0.55) NLRP3PDGFRACDK5TYRO3PRKDC
SCHEMBL705011 0.74 NLRP3 (0.47) NLRP3PDGFRACDK5TYRO3RET
SCHEMBL25357358 0.72 NLRP3 (0.48) NLRP3PDGFRACDK5TYRO3RET
SCHEMBL498685 0.72 NLRP3 (0.46) NLRP3PDGFRACDK5TYRO3ELANE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-108064223-B FXR (NR1H4) MODULATING COMPOUNDS CONTAINING HYDROXY GROUPS 吉利德科学公司 2021-06-01 — — CN disclosed
EP-3233850-B1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES INC (US) 2019-04-03 — — EP disclosed
EP-3233850-B1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES INC (US) 2019-04-03 — — EP disclosed
EP-3233850-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS Gilead Sciences, Inc. (US) 2017-10-25 — — EP disclosed
US-9751874-B2 Hydroxy containing FXR (NR1H4) modulating compounds GILEAD SCIENCES, INC. (US) 2017-09-05 — — US disclosed
US-9751874-B2 Hydroxy containing FXR (NR1H4) modulating compounds GILEAD SCIENCES, INC. (US) 2017-09-05 — — US disclosed
US-9751874-B2 Hydroxy containing FXR (NR1H4) modulating compounds GILEAD SCIENCES, INC. (US) 2017-09-05 — — US disclosed
US-20160176861-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES, INC. 2016-06-23 — — US disclosed
WO-2016096115-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES, INC. (US) 2016-06-23 — — WO disclosed
US-20160176861-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES, INC. 2016-06-23 — — US disclosed
WO-2016096115-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES, INC. (US) 2016-06-23 — — WO disclosed
US-20160176861-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS GILEAD SCIENCES, INC. 2016-06-23 — — 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 (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-20160176861-A1 HYDROXY CONTAINING FXR (NR1H4) MODULATING COMPOUNDS NR1H4, NR1H3, NR1H2 NLRP3 1902/4885PDGFRA 2460/4885CDK5 2895/4885

“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.

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