SCHEMBL831749

SCHEMBL831749

CC(C)(C)OC(=O)C1CN=C2Nc3ccc(NC(=O)c4cc5nc(C(F)(F)F)ccc5n4Cc4ccccc4)cc3N21

nearest known ligand 0.37

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ECE1 P42892 7/20 0.36
ROCK1 Q13464 1/20 0.35
GNRHR P30968 2/20 0.35
KLKB1 P03952 1/20 0.34
ACKR3 P25106 4/20 0.34
KDM4E B2RXH2 1/20 0.34
MEN1 O00255 1/20 0.34
ALDH1A1 P00352 1/20 0.34
MAPT P10636 1/20 0.34
KMT2A Q03164 1/20 0.34
PTGDR2 Q9Y5Y4 1/20 0.33
F2 P00734 1/20 0.33
F10 P00742 1/20 0.33
STING1 Q86WV6 1/20 0.33

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
SCHEMBL832946 0.82 ROCK1 (0.38) ECE1ROCK1ACKR3KDM4EMEN1
SCHEMBL831748 0.80 ECE1 (0.38) ECE1ROCK1GNRHRACKR3
SCHEMBL832947 0.71 ALDH1A1 (0.41) ECE1ROCK1ACKR3KDM4EMEN1
SCHEMBL833860 0.70 ALDH1A1 (0.47) KDM4EMEN1ALDH1A1MAPTKMT2A
SCHEMBL832945 0.70 ROCK1 (0.38) ECE1ROCK1ACKR3KDM4EMEN1
SCHEMBL833602 0.70 ECE1 (0.41) ECE1ROCK1PTGDR2F10
SCHEMBL1100386 0.69 TRPV1 (0.43) ECE1
SCHEMBL1100072 0.69 DGAT1 (0.46) KDM4EMAPT
SCHEMBL3114090 0.68 CCR2 (0.56)
Trifluoroacetic Acid SCHEMBL1100840 0.67 DGAT1 (0.45) KDM4EMAPT

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 4 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
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

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 ECE1 2537/4885ROCK1 2541/4885GNRHR 1408/4885
US-20090042873-A1 TRICYCLIC N-HETEROARYL-CARBOXAMIDE DERIVATIVES CONTAINING A BENZIMIDAZOLE UNIT, METHOD FOR PREPARING SAME AND THEIR THERAPEUTIC USE CYP3A5, CYP2C8, PAICS ECE1 2453/4885ROCK1 2675/4885GNRHR 1457/4885

“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.