SCHEMBL3838720

SCHEMBL3838720

Cc1cc(Br)cc(C)c1Sc1nc(Nc2ccc(C#N)cc2)nc(/C=C/N(C)C)c1[N+](=O)[O-]

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ABCG2 Q9UNQ0 4/20 0.35
CYP2C9 P11712 3/20 0.35
CYP2C19 P33261 3/20 0.35
CYP1A2 P05177 2/20 0.35
CYP3A4 P08684 2/20 0.35
CYP2D6 P10635 2/20 0.35
KCNH2 Q12809 2/20 0.35
ABCC3 O15438 1/20 0.35
ESR1 P03372 1/20 0.35
PGR P06401 1/20 0.35
CHRM2 P08172 1/20 0.35
ABCB1 P08183 1/20 0.35
ADRA2A P08913 1/20 0.35
CHRM1 P11229 1/20 0.35
DRD1 P21728 1/20 0.35
PTGS1 P23219 1/20 0.35
SLC6A2 P23975 1/20 0.35
ADORA1 P30542 1/20 0.35
ABCC1 P33527 1/20 0.35
OPRM1 P35372 1/20 0.35

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
SCHEMBL3838724 1.00 ABCG2 (0.35) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL4106690 0.85 L3MBTL1 (0.43) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL3822058 0.85 MAPT (0.39) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL3822064 0.85 MAPT (0.39) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL4111714 0.83 CYP2C9 (0.51) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL4111710 0.83 CYP2C9 (0.51) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL4100796 0.77 ALDH1A1 (0.31) MAPTALDH1A1
SCHEMBL4100792 0.77 ALDH1A1 (0.31) MAPTALDH1A1
SCHEMBL13798731 0.76 CYP2C9 (0.38) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4
SCHEMBL13798702 0.76 L3MBTL1 (0.43) ABCG2CYP2C9CYP2C19CYP1A2CYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8372852-B2 Purines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-02-12 US disclosed
US-8372852-B2 Purines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-02-12 US disclosed
US-8372852-B2 Purines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2013-02-12 US disclosed
US-20120277206-A1 REVERSE TRANSCRIPTASE INHIBITORS Andrea Boesciences, Inc. (US) 2012-11-01 US disclosed
US-20120277206-A1 REVERSE TRANSCRIPTASE INHIBITORS Andrea Boesciences, Inc. (US) 2012-11-01 US disclosed
US-20120277206-A1 REVERSE TRANSCRIPTASE INHIBITORS Andrea Boesciences, Inc. (US) 2012-11-01 US disclosed
EP-2220091-B1 REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES INC (US) 2012-07-25 EP disclosed
US-8207178-B2 Fused pyrimidines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-06-26 US disclosed
US-8207178-B2 Fused pyrimidines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-06-26 US disclosed
US-8207178-B2 Fused pyrimidines as reverse transcriptase inhibitors ARDEA BIOSCIENCES, INC. (US) 2012-06-26 US disclosed
EP-2220091-A2 REVERSE TRANSCRIPTASE INHIBITORS Ardea Biosciences, Inc. (US) 2010-08-25 EP disclosed
WO-2009079412-A2 REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES INC. (US) 2009-06-25 WO disclosed
US-20090162319-A1 REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES (US) 2009-06-25 US disclosed
US-20090162319-A1 REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES (US) 2009-06-25 US disclosed
US-20090162319-A1 REVERSE TRANSCRIPTASE INHIBITORS ARDEA BIOSCIENCES (US) 2009-06-25 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-20120277206-A1 REVERSE TRANSCRIPTASE INHIBITORS POLRMT, POLR1E, TYMP ABCG2 2848/4885CYP2C9 2156/4885CYP2C19 1979/4885
US-20090162319-A1 REVERSE TRANSCRIPTASE INHIBITORS POLRMT, POLR1E, TYMP ABCG2 2848/4885CYP2C9 2156/4885CYP2C19 1979/4885

“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.