SCHEMBL3306451

SCHEMBL3306451

CN1CCC(N(C)S(=O)(=O)c2ccc(Nc3nccc(Nc4ccc(F)cc4)n3)cc2)CC1

nearest known ligand 0.64

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
HTR2A P28223 15/20 0.64
HTR2C P28335 14/20 0.64
L3MBTL1 Q9Y468 4/20 0.55
APOBEC3A P31941 2/20 0.55
APOBEC3G Q9HC16 2/20 0.55
MEN1 O00255 1/20 0.52
NPC1 O15118 1/20 0.52
LMNA P02545 1/20 0.52
MAPT P10636 1/20 0.52
ALOX12 P18054 1/20 0.52
MAPK1 P28482 1/20 0.52
RAB9A P51151 1/20 0.52
KMT2A Q03164 1/20 0.52
ALDH1A1 P00352 1/20 0.47
GAA P10253 1/20 0.47

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
SCHEMBL4623988 0.96 HTR2A (0.59) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4623472 0.94 HTR2A (0.55) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4877632 0.91 HTR2A (0.51) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4876612 0.91 HTR2A (0.51) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4885411 0.91 HTR2A (0.50) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4623498 0.90 MEN1 (0.52) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4622291 0.90 ACVR1 (0.55) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4884847 0.90 HTR2A (0.49) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL4621383 0.89 HTR2A (0.49) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G
SCHEMBL14020253 0.89 MEN1 (0.55) HTR2AHTR2CL3MBTL1APOBEC3AAPOBEC3G

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100098641-A1 Monophosphates as Mutual Prodrugs of Anti-Inflammatory Signal Transduction Modulators (AISTM's) and Beta-Agonists for the Treatment of Pulmonary Inflammation and Bronchoconstriction GILEAD SCIENCES, INC. 2010-04-22 US disclosed
EP-2125841-A1 MONOPHOSPHATES AS MUTUAL PRODRUGS OF ANTI-INFLAMMATORY SIGNAL TRANSDUCTION MODULATORS (AISTM'S) AND BETA-AGONISTS FOR THE TREATMENT OF PULMONARY INFLAMMATION AND BRONCHOCONSTRICTION Gilead Sciences, Inc. (US) 2009-12-02 EP disclosed
US-20080269170-A1 Novel 2,4-Dianilinopyrimidine Derivatives, the Preparation Thereof, Their Use as Medicaments, Pharmaceutical Compositions and, in Particular, as IKK Inhibitors SANOFI-AVENTIS (FR) 2008-10-30 US disclosed
WO-2008076265-A1 MONOPHOSPHATES AS MUTUAL PRODRUGS OF ANTI-INFLAMMATORY SIGNAL TRANSDUCTION MODULATORS (AISTM'S) AND β-AGONISTS FOR THE TREATMENT OF PULMONARY INFLAMMATION AND BRONCHOCONSTRICTION GILEAD SCIENCES, INC. (US) 2008-06-26 WO disclosed
EP-1904479-A2 NOVEL 2,4-DIANILINOPYRIMIDINE DERIVATIVES, THE PREPARATION THEREOF, THEIR USE AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND, IN PARTICULAR, AS IKK INHIBITORS Sanofi-Aventis (FR) 2008-04-02 EP disclosed
WO-2007006926-A2 NOVEL 2,4-DIANILINOPYRIMIDINE DERIVATIVES, THE PREPARATION THEREOF, THEIR USE AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS AND, IN PARTICULAR, AS IKK INHIBITORS SANOFI-AVENTIS (FR) 2007-01-18 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-20080269170-A1 Novel 2,4-Dianilinopyrimidine Derivatives, the Preparation Thereof, Their Use as Medicaments, Pharmaceutical Compositions and, in Particular, as IKK Inhibitors NFKBIA, IKBKB, IKBKE HTR2A 3453/4885HTR2C 3934/4885L3MBTL1 4039/4885
US-20100098641-A1 Monophosphates as Mutual Prodrugs of Anti-Inflammatory Signal Transduction Modulators (AISTM's) and Beta-Agonists for the Treatment of Pulmonary Inflammation and Bronchoconstriction ADRB1, ADRB2, PDE11A HTR2A 952/4885HTR2C 1265/4885L3MBTL1 3746/4885

“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.