SCHEMBL2083458

SCHEMBL2083458

CC(C)(C)Cc1cccnc1Br

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 1/20 0.45
CYP11B2 P19099 1/20 0.45
TRIM24 O15164 1/20 0.38
TRIM33 Q9UPN9 1/20 0.38
NPC1 O15118 1/20 0.38
HTT P42858 1/20 0.38
RAB9A P51151 1/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
RIPK1 Q13546 2/20 0.38
PARP1 P09874 1/20 0.36
ALOX5AP P20292 1/20 0.33
FEN1 P39748 1/20 0.33
S1PR4 O95977 1/20 0.32
MMP2 P08253 2/20 0.32
MMP9 P14780 2/20 0.32
MMP8 P22894 2/20 0.32
MMP13 P45452 2/20 0.32
GABRA1 P14867 1/20 0.31
GABRB2 P47870 1/20 0.31
KDM4E B2RXH2 1/20 0.31

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
SCHEMBL4036062 0.82 CYP11B1 (0.41) CYP11B1CYP11B2TRIM24TRIM33NPC1
SCHEMBL12732660 0.78 NPC1 (0.39) NPC1HTTRAB9ASMN1; SMN2RIPK1
SCHEMBL1912683 0.78 NPC1 (0.39) NPC1HTTRAB9ASMN1; SMN2RIPK1
SCHEMBL18213831 0.77 CYP11B1 (0.42) CYP11B1CYP11B2TRIM24TRIM33NPC1
SCHEMBL31288450 0.77
SCHEMBL9383289 0.77
SCHEMBL13094128 0.76 NPC1 (0.38) NPC1HTTRAB9ASMN1; SMN2RIPK1
SCHEMBL9969425 0.76 NPC1 (0.38) NPC1HTTRAB9ASMN1; SMN2RIPK1
SCHEMBL4573261 0.75 GABRA1 (0.48) CYP11B1CYP11B2TRIM24TRIM33SMN1; SMN2
SCHEMBL31231835 0.75 GABRA1 (0.48) CYP11B1CYP11B2TRIM24TRIM33SMN1; SMN2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2023171783-A1 PYRAZOLE COMPOUND, AND NOXIOUS ORGANISM CONTROL AGENT CONTAINING SAME AS ACTIVE INGREDIENT 三井化学アグロ株式会社 2023-09-14 WO disclosed
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-9682998-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2017-06-20 US disclosed
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2016-12-15 US disclosed
US-9403782-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2016-08-02 US disclosed
US-20150329558-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2015-11-19 US disclosed
US-9115096-B2 Fused heterocyclic compounds as ion channel modulators GILEAD SCIENCES, INC. (US) 2015-08-25 US disclosed
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2012-11-15 US disclosed
US-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS GILEAD SCIENCES, INC. 2012-11-15 US disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 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 (5 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-20120289493-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 CYP11B1 1273/4885CYP11B2 1156/4885TRIM24 4371/4885
US-20160362421-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 CYP11B1 1273/4885CYP11B2 1156/4885TRIM24 4371/4885
US-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 CYP11B1 1511/4885CYP11B2 1974/4885TRIM24 3247/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CYP11B1 2280/4885CYP11B2 2696/4885TRIM24 2478/4885
US-20150329558-A1 FUSED HETEROCYCLIC COMPOUNDS AS ION CHANNEL MODULATORS KCNJ2, CACNA1A, KCNH2 CYP11B1 1273/4885CYP11B2 1156/4885TRIM24 4371/4885

“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.