SCHEMBL2497531

SCHEMBL2497531

COc1ccc2cncc(CCCC(F)(F)F)c2c1

nearest known ligand 0.46

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PDE10A Q9Y233 4/20 0.46
MTNR1A P48039 4/20 0.41
CYP11B1 P15538 8/20 0.41
CYP11B2 P19099 8/20 0.41
CYP1A2 P05177 2/20 0.41
CYP3A4 P08684 2/20 0.41
CYP2C9 P11712 2/20 0.41
CYP2D6 P10635 1/20 0.41
CYP2B6 P20813 1/20 0.41
CYP2C19 P33261 1/20 0.41
CYP17A1 P05093 3/20 0.41
MTNR1B P49286 1/20 0.40
HTR2A P28223 1/20 0.39
EGFR P00533 1/20 0.38
PDE5A O76074 1/20 0.38
ADORA1 P30542 1/20 0.38
PDE3B Q13370 1/20 0.38
PDE3A Q14432 1/20 0.38
PDE2A O00408 1/20 0.37

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
SCHEMBL2500489 0.81 CYP17A1 (0.38) PDE10AMTNR1ACYP11B1CYP11B2CYP3A4
SCHEMBL5182731 0.78 MTNR1A (0.55) PDE10AMTNR1ACYP11B1CYP11B2CYP1A2
SCHEMBL1705752 0.77 PDE10A (0.55) PDE10AMTNR1ACYP11B1CYP11B2CYP1A2
SCHEMBL5180027 0.76 PDE10A (0.53) PDE10AMTNR1ACYP11B1CYP11B2CYP1A2
SCHEMBL5180781 0.76 PDE10A (0.53) PDE10ACYP11B1CYP11B2CYP1A2CYP3A4
SCHEMBL5181002 0.75 MTNR1A (0.60) PDE10AMTNR1AMTNR1B
Hydrochloric Acid SCHEMBL5433183 0.75 PDE10A (0.52) PDE10AMTNR1ACYP11B1CYP11B2CYP1A2
Hydrochloric Acid SCHEMBL5424364 0.73 MTNR1A (0.50) PDE10AMTNR1ACYP1A2CYP3A4CYP2C9
SCHEMBL2502112 0.72 GPR119 (0.49)
SCHEMBL5179342 0.72 PDE10A (0.50) PDE10ACYP11B1CYP11B2CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8722671-B2 Isoquinoline derivatives SANOFI (FR) 2014-05-13 US disclosed
US-8722671-B2 Isoquinoline derivatives SANOFI (FR) 2014-05-13 US disclosed
US-8722671-B2 Isoquinoline derivatives SANOFI (FR) 2014-05-13 US disclosed
US-8501736-B2 Isoquinoline derivatives SANOFI (FR) 2013-08-06 US disclosed
US-8501736-B2 Isoquinoline derivatives SANOFI (FR) 2013-08-06 US disclosed
US-8501736-B2 Isoquinoline derivatives SANOFI (FR) 2013-08-06 US disclosed
US-20110245248-A1 ISOQUINOLINE DERIVATIVES SANOFI-AVENTIS (FR) 2011-10-06 US disclosed
US-20110245248-A1 ISOQUINOLINE DERIVATIVES SANOFI-AVENTIS (FR) 2011-10-06 US disclosed
US-20110245248-A1 ISOQUINOLINE DERIVATIVES SANOFI-AVENTIS (FR) 2011-10-06 US disclosed
EP-1899322-B1 ISOQUINOLINE DERIVATIVES AS INHIBITORS OF RHO-KINASE SANOFI AVENTIS (FR) 2009-09-02 EP disclosed
EP-1899322-B1 ISOQUINOLINE DERIVATIVES AS INHIBITORS OF RHO-KINASE SANOFI AVENTIS (FR) 2009-09-02 EP disclosed
US-20090088429-A1 Isoquinoline Derivatives SANOFI-AVENTIS (FR) 2009-04-02 US disclosed
US-20090088429-A1 Isoquinoline Derivatives SANOFI-AVENTIS (FR) 2009-04-02 US disclosed
US-20090088429-A1 Isoquinoline Derivatives SANOFI-AVENTIS (FR) 2009-04-02 US disclosed
EP-1899322-A1 ISOQUINOLINE DERIVATIVES AS INHIBITORS OF RHO-KINASE Sanofi-Aventis (FR) 2008-03-19 EP disclosed
WO-2007000240-A1 ISOQUINOLINE DERIVATIVES AS INHIBITORS OF RHO-KINASE SANOFI-AVENTIS (DE) 2007-01-04 WO disclosed
WO-2007000240-A1 ISOQUINOLINE DERIVATIVES AS INHIBITORS OF RHO-KINASE SANOFI-AVENTIS (DE) 2007-01-04 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-20110245248-A1 ISOQUINOLINE DERIVATIVES MYLK2, MYLK, RHOT2 PDE10A 1081/4885MTNR1A 1366/4885CYP11B1 716/4885
US-20090088429-A1 Isoquinoline Derivatives MYLK2, MYLK, RHOT2 PDE10A 1081/4885MTNR1A 1366/4885CYP11B1 716/4885

“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.