SCHEMBL2368653

SCHEMBL2368653

CNCc1ccc(-c2ccccc2)s1

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PRKCI P41743 1/20 0.69
CYP2A6 P11509 4/20 0.68
CYP2C9 P11712 3/20 0.68
CYP2C19 P33261 3/20 0.68
CYP2D6 P10635 2/20 0.68
CYP2E1 P05181 2/20 0.58
CYP2B6 P20813 2/20 0.58
CYP3A4 P08684 2/20 0.58
PRMT6 Q96LA8 1/20 0.52
NR3C2 P08235 1/20 0.48
HDAC1 Q13547 2/20 0.47
HDAC3 O15379 1/20 0.47
HDAC2 Q92769 1/20 0.47
HDAC8 Q9BY41 1/20 0.47
KDM4E B2RXH2 2/20 0.46
NPC1 O15118 1/20 0.46
ALDH1A1 P00352 1/20 0.46
HPGD P15428 1/20 0.46
RAB9A P51151 1/20 0.46
HTR6 P50406 1/20 0.46

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
SCHEMBL4414111 0.81 PRKCI (0.65) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL12903062 0.81 CYP2A6 (0.55) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL4415545 0.81 PRKCI (0.65) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL3607664 0.81 CYP2A6 (1.00) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL20881276 0.81 PRKCI (0.55) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL10084289 0.78 CYP2A6 (0.64) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL25078434 0.77 LTA4H (0.58) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL13078022 0.76 HTT (0.55) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL5972875 0.76 CYP2A6 (0.62) PRKCICYP2A6CYP2C9CYP2C19CYP2D6
SCHEMBL24040189 0.74 CYP2A6 (0.60) PRKCICYP2A6CYP2C9CYP2C19CYP2D6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9486497-B2 Treatment of immunocompromised conditions THE UNIVERSITY OF QUEENSLAND (AU) 2016-11-08 US disclosed
US-9486497-B2 Treatment of immunocompromised conditions THE UNIVERSITY OF QUEENSLAND (AU) 2016-11-08 US disclosed
US-20160193294-A1 COMPOSITIONS COMPRISING E-SELECTIN ANTAGONISTS AND USES THEREFOR THE UNIVERSITY OF QUEENSLAND (AU) 2016-07-07 US disclosed
US-20160193294-A1 COMPOSITIONS COMPRISING E-SELECTIN ANTAGONISTS AND USES THEREFOR THE UNIVERSITY OF QUEENSLAND (AU) 2016-07-07 US disclosed
US-9254322-B2 Compositions comprising E-selectin antagonists and uses therefor THE UNIVERSITY OF QUEENSLAND (AU) 2016-02-09 US disclosed
EP-2915539-A1 Treatment of immunocompromised conditions with E-Selectin antagonist and G-CSF Mater Medical Research Institute (AU) 2015-09-09 EP disclosed
US-8022076-B2 Thieno[2,3-d]pyrimidine derivatives as potassium channel modulators; antiarrhythmia agents XENTION LIMITED (GB) 2011-09-20 US disclosed
US-20110020270-A1 TREATMENT AND PROPHYLAXIS MATER MEDICAL RESEARCH INSTITUTE 2011-01-27 US disclosed
US-20110002881-A1 TREATMENT AND PROPHYLAXIS MATER MEDICAL RESEARCH INSTITUTE (AU) 2011-01-06 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 (3 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-20110020270-A1 TREATMENT AND PROPHYLAXIS SELP, SELE, SELL PRKCI 1443/4885CYP2A6 4239/4885CYP2C9 4512/4885
US-20110002881-A1 TREATMENT AND PROPHYLAXIS SELP, SELE, SELPLG PRKCI 2602/4885CYP2A6 3976/4885CYP2C9 3820/4885
US-20160193294-A1 COMPOSITIONS COMPRISING E-SELECTIN ANTAGONISTS AND USES THEREFOR SELL, SELP, SELE PRKCI 2379/4885CYP2A6 4138/4885CYP2C9 4523/4885

“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.