SCHEMBL2968088

SCHEMBL2968088

O=C(Nc1cc(O)cc(C(F)(F)F)c1)c1c[nH]c2ccc(F)cc2c1=O

nearest known ligand 0.53

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
KDM4E B2RXH2 1/20 0.53
P2RX1 P51575 4/20 0.53
TMPRSS4 Q9NRS4 1/20 0.53
ALDH1A1 P00352 2/20 0.52
KMT2A Q03164 2/20 0.52
BACE1 P56817 1/20 0.46
HPGD P15428 1/20 0.46
CFTR P13569 7/20 0.46
POLB P06746 2/20 0.44
MAPT P10636 2/20 0.44
MEN1 O00255 1/20 0.44
NR2E1 Q9Y466 1/20 0.44
P2RX7 Q99572 2/20 0.44
P2RX4 Q99571 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.43
TDP1 Q9NUW8 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
SCHEMBL2979515 0.87 CFTR (0.62) CFTRNR2E1
SCHEMBL2979135 0.87 TMPRSS4 (0.53) KDM4EP2RX1TMPRSS4ALDH1A1KMT2A
SCHEMBL2032438 0.81 CFTR (0.61) KDM4EALDH1A1KMT2AHPGDCFTR
SCHEMBL394455 0.80 CFTR (0.68) CFTRNR2E1
SCHEMBL2969007 0.80 P2RX1 (0.53) P2RX1TMPRSS4KMT2ACFTRMEN1
SCHEMBL2964861 0.79 CFTR (0.58) KDM4EALDH1A1KMT2ACFTR
SCHEMBL2971760 0.78 CFTR (0.53) KDM4EALDH1A1KMT2AHPGDCFTR
SCHEMBL2978615 0.78 ALDH1A1 (0.53) KDM4EALDH1A1KMT2ABACE1HPGD
SCHEMBL2978231 0.78 KDM4E (0.52) KDM4EALDH1A1KMT2ABACE1HPGD
SCHEMBL2977892 0.76 CFTR (0.57) KDM4EALDH1A1KMT2ABACE1HPGD

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8802700-B2 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-12 US claimed
US-8614327-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-24 US claimed
US-20130165442-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-27 US claimed
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US claimed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 US claimed
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-11-20 US disclosed
US-8802700-B2 Modulators of ATP-Binding Cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2014-08-12 US disclosed
US-8614327-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-24 US disclosed
US-20130165442-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-06-27 US disclosed
US-8354427-B2 Modulators of ATP-binding cassette transporters VERTEX PHARMACEUTICAL INCORPORATED (US) 2013-01-15 US disclosed
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-06 US disclosed
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-07-22 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 (4 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-20130165442-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 KDM4E 4262/4885P2RX1 271/4885TMPRSS4 567/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 KDM4E 4262/4885P2RX1 271/4885TMPRSS4 567/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 KDM4E 4262/4885P2RX1 271/4885TMPRSS4 567/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 KDM4E 4262/4885P2RX1 271/4885TMPRSS4 567/4885

“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.