SCHEMBL8739389

SCHEMBL8739389

Nc1nc(N)c(-c2cccc(C(F)(F)F)c2)c(Cc2cccc(C(F)(F)F)c2)n1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 2/20 1.00
CYP3A4 P08684 2/20 1.00
CYP2D6 P10635 2/20 1.00
CYP2C9 P11712 2/20 1.00
CYP2C19 P33261 2/20 1.00
HEXA P06865 2/20 0.50
HEXB P07686 2/20 0.50
LTA4H P09960 1/20 0.47
DHFR P00374 2/20 0.46
IKBKB O14920 1/20 0.46
IDO1 P14902 2/20 0.44
ADORA2A P29274 2/20 0.44
ADORA1 P30542 1/20 0.43
BRD4 O60885 1/20 0.43
APP P05067 1/20 0.43
GHSR Q92847 1/20 0.43

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
SCHEMBL29913249 0.84 CYP1A2 (0.73) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL4218637 0.83 CYP1A2 (0.70) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL29913110 0.81 CYP1A2 (0.68) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL29913337 0.79 CYP1A2 (0.65) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL12137475 0.73 ADORA2A (0.64) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL12138067 0.72 CYP1A2 (0.56) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL12137690 0.72 CYP1A2 (0.56) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL12137904 0.72 CYP1A2 (0.56) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3237564 0.70 TAAR1 (0.64) LTA4HIDO1
SCHEMBL1065562 0.70 RAB9A (0.56) CYP1A2CYP3A4CYP2D6CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9504729-B2 Antiangiogenic small molecules and methods of use THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2016-11-29 US disclosed
US-9504729-B2 Antiangiogenic small molecules and methods of use THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2016-11-29 US disclosed
US-20160030508-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES (US) 2016-02-04 US disclosed
US-20160030508-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPT. OF HEALTH AND HUMAN SERVICES (US) 2016-02-04 US disclosed
US-9186365-B2 Antiangiogenic small molecules and methods of use THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-11-17 US disclosed
US-9186365-B2 Antiangiogenic small molecules and methods of use THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2015-11-17 US disclosed
US-20120129775-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2012-05-24 US disclosed
US-20120129775-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES 2012-05-24 US disclosed
WO-2011014825-A2 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE THE UNITED STATES OF AMERICA, AS REPRESENTED BY THE SECRETARY, DEPARTMENT OF HEALTH AND HUMAN SERVICES (US) 2011-02-03 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-20160030508-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE VEGFA, FLT4, KDR CYP1A2 4831/4885CYP3A4 4860/4885CYP2D6 4837/4885
US-20120129775-A1 ANTIANGIOGENIC SMALL MOLECULES AND METHODS OF USE VEGFA, FLT4, KDR CYP1A2 4831/4885CYP3A4 4860/4885CYP2D6 4837/4885

“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.