SCHEMBL2898995

SCHEMBL2898995

Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MERTK Q12866 2/20 0.59
▸ CYP3A4 P08684 2/20 0.43
▸ CYP2D6 P10635 2/20 0.43
▸ CYP2C9 P11712 2/20 0.43
▸ CYP2C19 P33261 2/20 0.43
▸ KCNH2 Q12809 2/20 0.43
▸ ABCC3 O15438 1/20 0.43
▸ ESR1 P03372 1/20 0.43
▸ CYP1A2 P05177 1/20 0.43
▸ PGR P06401 1/20 0.43
▸ CHRM2 P08172 1/20 0.43
▸ ABCB1 P08183 1/20 0.43
▸ ADRA2A P08913 1/20 0.43
▸ CHRM1 P11229 1/20 0.43
▸ DRD1 P21728 1/20 0.43
▸ PTGS1 P23219 1/20 0.43
▸ SLC6A2 P23975 1/20 0.43
▸ ADORA1 P30542 1/20 0.43
▸ ABCC1 P33527 1/20 0.43
▸ OPRM1 P35372 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
SCHEMBL2896050 0.94 MERTK (0.58) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2902504 0.93 MERTK (0.56) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2902627 0.92 MERTK (0.58) MERTKMAPTKMT2AMEN1POLB
SCHEMBL2896915 0.90 MERTK (0.47) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16969423 0.88 MERTK (0.51) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16969534 0.88 MERTK (0.50) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL16969474 0.88 MERTK (0.53) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2902186 0.84 MERTK (0.53) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL3750731 0.83 MERTK (0.45) MERTKCYP3A4CYP2D6CYP2C9CYP2C19
SCHEMBL2899080 0.83 MERTK (0.48) MERTKCYP3A4CYP2D6CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2213650-B1 SUBSTITUTED DIPHENYLAMINES AS INHIBITORS OF REVERSE TRANSCRIPTASE, PROCESS OF PREPARING THEM AND USE THEREOF INST PHARM & TOXICOLOGY AMMS (CN) 2015-08-12 — — EP claimed
US-20100292324-A1 Multi-Substituted Diarylanilines as Non-Nucleoside HIV Reverse Transcriptase Inhibitors, and Preparation and Use Thereof INSTITUTE OF PHARMACOLOGY AND TOXICOLOGY ACADEMY OF MILITARY MEDICAL SCIENCES P.L.A. CHINA (CN) 2010-11-18 — — US claimed
EP-2213650-A1 SUBSTITUTED DIPHENYLAMINES AS INHIBITORS OF REVERSE TRANSCRIPTASE, PROCESS OF PREPARING THEM AND USE THEREOF Institute Of Pharmacology And Toxicology Academy Of Military Medical Sciences P.L.A. China (CN) 2010-08-04 — — EP claimed
EP-2213650-B1 SUBSTITUTED DIPHENYLAMINES AS INHIBITORS OF REVERSE TRANSCRIPTASE, PROCESS OF PREPARING THEM AND USE THEREOF INST PHARM & TOXICOLOGY AMMS (CN) 2015-08-12 — — EP disclosed
US-8309602-B2 Multi-substituted diarylanilines as non-nucleoside HIV reverse transcriptase inhibitors, and preparation and use thereof INSTITUTE OF PHARMACOLOGY AND TOXICOLOGY (CN) 2012-11-13 — — US disclosed
US-20100292324-A1 Multi-Substituted Diarylanilines as Non-Nucleoside HIV Reverse Transcriptase Inhibitors, and Preparation and Use Thereof INSTITUTE OF PHARMACOLOGY AND TOXICOLOGY ACADEMY OF MILITARY MEDICAL SCIENCES P.L.A. CHINA (CN) 2010-11-18 — — US disclosed
EP-2213650-A1 SUBSTITUTED DIPHENYLAMINES AS INHIBITORS OF REVERSE TRANSCRIPTASE, PROCESS OF PREPARING THEM AND USE THEREOF Institute Of Pharmacology And Toxicology Academy Of Military Medical Sciences P.L.A. China (CN) 2010-08-04 — — EP 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 (1 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-20100292324-A1 Multi-Substituted Diarylanilines as Non-Nucleoside HIV Reverse Transcriptase Inhibitors, and Preparation and Use Thereof PNP, POLRMT, QTRT1 MERTK 3429/4885CYP3A4 200/4885CYP2D6 69/4885

“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.

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