SCHEMBL2970548

SCHEMBL2970548

C[C@@H]1CCCN1c1ccc(NC(=O)c2c[nH]c3cccc(C(F)(F)F)c3c2=O)c(C(F)(F)F)c1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AR P10275 1/20 0.45
CFTR P13569 3/20 0.43
TP53 P04637 1/20 0.40
KDM4E B2RXH2 1/20 0.40
ALDH1A1 P00352 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
NPSR1 Q6W5P4 1/20 0.40
RCE1 Q9Y256 1/20 0.40
WDR5 P61964 10/20 0.39
THRB P10828 1/20 0.38
RXFP1 Q9HBX9 1/20 0.38
TDP1 Q9NUW8 1/20 0.38
BRD4 O60885 2/20 0.37
BRPF1 P55201 2/20 0.37
ADORA3 P0DMS8 1/20 0.36
ADRB3 P13945 1/20 0.36
TBXA2R P21731 1/20 0.36
SLC6A2 P23975 1/20 0.36
AGTR1 P30556 1/20 0.36
MC4R P32245 1/20 0.36

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
SCHEMBL2970553 1.00 AR (0.45) ARCFTRTP53KDM4EALDH1A1
SCHEMBL2978964 1.00 AR (0.45) ARCFTRTP53KDM4EALDH1A1
SCHEMBL2966598 0.94 AR (0.44) ARCFTRTP53KDM4EALDH1A1
SCHEMBL2974518 0.94 AR (0.44) ARCFTRTP53KDM4EALDH1A1
SCHEMBL2966601 0.94 AR (0.44) ARCFTRTP53KDM4EALDH1A1
SCHEMBL2974566 0.89 CFTR (0.56) ARCFTRADORA3ADRB3TBXA2R
SCHEMBL2975150 0.89 CFTR (0.56) ARCFTRADORA3ADRB3TBXA2R
SCHEMBL2974570 0.89 CFTR (0.56) ARCFTRADORA3ADRB3TBXA2R
SCHEMBL12186416 0.88 CFTR (0.46) ARCFTRTP53WDR5THRB
SCHEMBL12134089 0.87 FFAR1 (0.41) CFTR

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 AR 3016/4885CFTR 1/4885TP53 3141/4885
US-20100184739-A1 Modulators of ATP-Binding Cassette Transporters CFTR, ABCB1, ABCC2 AR 3016/4885CFTR 1/4885TP53 3141/4885
US-20140343098-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 AR 3016/4885CFTR 1/4885TP53 3141/4885
US-20120309758-A1 MODULATORS OF ATP-BINDING CASSETTE TRANSPORTERS CFTR, ABCB1, ABCC2 AR 3016/4885CFTR 1/4885TP53 3141/4885

“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.