SCHEMBL439922

SCHEMBL439922

CCOC(=O)Nc1ccc(C(F)(F)F)cc1C#N

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
NLRP3 Q96P20 1/20 0.52
KCNQ2 O43526 3/20 0.50
KCNQ3 O43525 2/20 0.50
CYP1A2 P05177 2/20 0.50
CYP2C9 P11712 2/20 0.50
CYP2C19 P33261 2/20 0.50
SMN1; SMN2 Q16637 1/20 0.49
KCNQ4 P56696 1/20 0.47
KCNQ5 Q9NR82 1/20 0.47
PTGS2 P35354 1/20 0.46
GAA P10253 3/20 0.46
ALDH1A1 P00352 2/20 0.46
L3MBTL1 Q9Y468 2/20 0.46
NPSR1 Q6W5P4 1/20 0.45
POLB P06746 1/20 0.43
GPR35 Q9HC97 1/20 0.42
PTPN1 P18031 1/20 0.42
PTPN6 P29350 1/20 0.42
PTPN11 Q06124 1/20 0.42
THRB P10828 1/20 0.42

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
SCHEMBL29646429 1.00 NLRP3 (0.52) NLRP3KCNQ2KCNQ3CYP1A2CYP2C9
SCHEMBL7507035 0.90 NLRP3 (0.52) NLRP3KCNQ2KCNQ3CYP1A2CYP2C9
SCHEMBL463513 0.87 PTGS2 (0.49) CYP1A2CYP2C9CYP2C19SMN1; SMN2PTGS2
SCHEMBL404869 0.84 CYP1A2 (0.67) NLRP3CYP1A2CYP2C9CYP2C19SMN1; SMN2
SCHEMBL440690 0.83 KCNQ2 (0.47) NLRP3KCNQ2KCNQ3CYP1A2CYP2C9
SCHEMBL22988070 0.83 NLRP3 (0.55) NLRP3KCNQ2KCNQ3CYP1A2CYP2C9
SCHEMBL3567835 0.82 NLRP3 (0.50) NLRP3KCNQ2KCNQ3CYP1A2CYP2C9
SCHEMBL5972201 0.81 NLRP3 (0.56) NLRP3CYP1A2CYP2C9CYP2C19SMN1; SMN2
SCHEMBL10711662 0.81 NLRP3 (0.56) NLRP3CYP1A2CYP2C9CYP2C19SMN1; SMN2
SCHEMBL9225077 0.81 CYP1A2 (0.51) CYP1A2CYP2C9CYP2C19PTGS2ALDH1A1

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-20230113037-A1 [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES BAYER AKTIENGESELLSCHAFT (DE) 2023-04-13 US disclosed
WO-2021028382-A1 [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES BAYER AKTIENGESELLSCHAFT (DE) 2021-02-18 WO disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE ALCON RESEARCH, LTD (US) 2012-03-15 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-10-20 US disclosed
WO-2011112731-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2011-09-15 WO disclosed
EP-2324029-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE Kalypsys, Inc. (US) 2011-05-25 EP disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
US-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS, INC. (US) 2010-05-13 US disclosed
WO-2010030785-A2 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE KALYPSYS INC. (US) 2010-03-18 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 (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-20100120741-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 NLRP3 666/4885KCNQ2 1134/4885KCNQ3 1511/4885
US-20120065187-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 NLRP3 666/4885KCNQ2 1134/4885KCNQ3 1511/4885
US-20110257137-A1 HETEROCYCLIC INHIBITORS OF HISTAMINE RECEPTORS FOR THE TREATMENT OF DISEASE HRH4, HRH3, HRH2 NLRP3 666/4885KCNQ2 1134/4885KCNQ3 1511/4885
US-20230113037-A1 [1,2,4]TRIAZOLO[1,5-C]QUINAZOLIN-5-AMINES AHR, HRH4, HRH1 NLRP3 98/4885KCNQ2 1620/4885KCNQ3 1246/4885

“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.