SCHEMBL830827

SCHEMBL830827

O=[N+]([O-])c1ccc2nc3n(c2c1)CCN3

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.46
HTR3E A5X5Y0 1/20 0.46
HTR3B O95264 1/20 0.46
CYP1A2 P05177 1/20 0.46
CYP3A4 P08684 1/20 0.46
SLC6A4 P31645 1/20 0.46
CYP2C19 P33261 1/20 0.46
THPO P40225 1/20 0.46
HTR3A P46098 1/20 0.46
HTR3D Q70Z44 1/20 0.46
HTR3C Q8WXA8 1/20 0.46
KDM4E B2RXH2 1/20 0.43
HPGD P15428 1/20 0.43
HSD17B10 Q99714 1/20 0.43
MAPT P10636 1/20 0.42
HRH4 Q9H3N8 1/20 0.41
HRH3 Q9Y5N1 1/20 0.41
NPC1 O15118 1/20 0.41
APOBEC3A P31941 1/20 0.41
RAB9A P51151 1/20 0.41

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
SCHEMBL832452 0.89 MAPT (0.54) ALDH1A1HTR3EHTR3BCYP1A2CYP3A4
SCHEMBL830582 0.78 ALDH1A1 (0.50) ALDH1A1HTR3EHTR3BCYP1A2CYP3A4
SCHEMBL10465773 0.76 ALDH1A1 (0.43) ALDH1A1HTR3EHTR3BCYP1A2CYP3A4
SCHEMBL831803 0.75 KDM4E (0.44) ALDH1A1KDM4EHPGDHSD17B10MAPT
SCHEMBL10375808 0.73 NOD1 (0.50) ALDH1A1MAPT
SCHEMBL4459931 0.72 MAPT (0.51) ALDH1A1HPGDMAPTNPC1APOBEC3A
SCHEMBL832244 0.72 FGFR1 (0.40) ALDH1A1HTR3EHTR3BCYP1A2CYP3A4
SCHEMBL839645 0.71 KDM4E (0.61) ALDH1A1CYP1A2CYP2C19KDM4EHPGD
SCHEMBL10466647 0.69 HRH4 (0.48) ALDH1A1HTR3EHTR3BCYP1A2CYP3A4
SCHEMBL833058 0.68 PNMT (0.46) ALDH1A1MAPTHRH4HRH3NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8288376-B2 Tricyclic N-heteroaryl-carboxamide derivatives containing a benzimidazole unit, method for preparing same and their therapeutic use SANOFI (FR) 2012-10-16 US disclosed
US-20120122852-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE SANOFI-AVENTIS (FR) 2012-05-17 US disclosed
US-8143248-B2 Tricyclic N-heteroaryl-carboxamide derivatives containing a benzimidazole unit, method for preparing same and their therapeutic use SANOFI-AVENTIS (FR) 2012-03-27 US disclosed
EP-1987010-B1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE SANOFI AVENTIS (FR) 2010-04-07 EP disclosed
US-20090042873-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE SANOFI-AVENTIS (FR) 2009-02-12 US disclosed
EP-1987010-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE Sanofi-Aventis (FR) 2008-11-05 EP disclosed
WO-2007088277-A1 TRICYCLIC Ν-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE SANOFI-AVENTIS (FR) 2007-08-09 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-20120122852-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE CYP3A5, CYP2C8, CYP3A43 ALDH1A1 453/4885HTR3E 1416/4885HTR3B 1085/4885
US-20090042873-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE CYP3A5, CYP2C8, PAICS ALDH1A1 484/4885HTR3E 1572/4885HTR3B 1370/4885

“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.