SCHEMBL3778411

SCHEMBL3778411

O=C1N(c2ccc3ncsc3c2)CCN1c1cnccc1OCCN1CCOCC1

nearest known ligand 0.47

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HTR2C P28335 10/20 0.47
HTR2B P41595 7/20 0.47
HTR2A P28223 6/20 0.44
CYP17A1 P05093 6/20 0.40
CYP1A2 P05177 1/20 0.39
CYP3A4 P08684 1/20 0.39
CYP2D6 P10635 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
MAPT P10636 1/20 0.38
GSK3B P49841 1/20 0.38
ATR Q13535 1/20 0.36
MAOB P27338 1/20 0.36

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
SCHEMBL3780307 0.84 CYP17A1 (0.42) CYP17A1
SCHEMBL3783841 0.81 CYP17A1 (0.47) CYP17A1
SCHEMBL3782528 0.79 CYP17A1 (0.44) CYP17A1
SCHEMBL12315393 0.78 CHRNB4 (0.48) CYP17A1
SCHEMBL3778176 0.78 CHRNB4 (0.48) CYP17A1
SCHEMBL3785583 0.77 CYP17A1 (0.48) CYP17A1
SCHEMBL3781846 0.77 CYP17A1 (0.52) CYP17A1
Hydrochloric Acid SCHEMBL3782015 0.76 CYP17A1 (0.48) CYP17A1
SCHEMBL3781598 0.76 CYP17A1 (0.46) CYP17A1
SCHEMBL3777825 0.76 CYP17A1 (0.46) CYP17A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-RE45173-E1 Inhibitors of CYP 17 NOVARTIS AG (CH) 2014-09-30 US claimed
US-8263635-B2 Inhibitors of CYP 17 NOVARTIS AG (CH) 2012-09-11 US claimed
US-20100331326-A1 Inhibitors of CYP 17 NOVARTIS AG 2010-12-30 US claimed
US-RE45173-E1 Inhibitors of CYP 17 NOVARTIS AG (CH) 2014-09-30 US disclosed
US-RE45173-E1 Inhibitors of CYP 17 NOVARTIS AG (CH) 2014-09-30 US disclosed
US-RE45173-E1 Inhibitors of CYP 17 NOVARTIS AG (CH) 2014-09-30 US disclosed
US-20140228394-A1 INHIBITORS OF CYP 17 NOVARTIS AG (CH) 2014-08-14 US disclosed
US-20140228394-A1 INHIBITORS OF CYP 17 NOVARTIS AG (CH) 2014-08-14 US disclosed
US-20140228394-A1 INHIBITORS OF CYP 17 NOVARTIS AG (CH) 2014-08-14 US disclosed
EP-2445903-B1 1,3-DISUBSTITUTED IMIDAZOLIDIN-2-ONE DERIVATIVES AS INHIBITORS OF CYP 17 NOVARTIS AG (CH) 2014-03-26 EP disclosed
EP-2445903-B1 1,3-DISUBSTITUTED IMIDAZOLIDIN-2-ONE DERIVATIVES AS INHIBITORS OF CYP 17 NOVARTIS AG (CH) 2014-03-26 EP disclosed
US-8263635-B2 Inhibitors of CYP 17 NOVARTIS AG (CH) 2012-09-11 US disclosed
US-8263635-B2 Inhibitors of CYP 17 NOVARTIS AG (CH) 2012-09-11 US disclosed
US-8263635-B2 Inhibitors of CYP 17 NOVARTIS AG (CH) 2012-09-11 US disclosed
US-20100331326-A1 Inhibitors of CYP 17 NOVARTIS AG 2010-12-30 US disclosed
US-20100331326-A1 Inhibitors of CYP 17 NOVARTIS AG 2010-12-30 US disclosed
US-20100331326-A1 Inhibitors of CYP 17 NOVARTIS AG 2010-12-30 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-20100331326-A1 Inhibitors of CYP 17 CYP17A1, CYP21A2, CYP4A22 HTR2C 1382/4885HTR2B 1585/4885HTR2A 3119/4885
US-20140228394-A1 INHIBITORS OF CYP 17 CYP17A1, CYP21A2, CYP4A22 HTR2C 1382/4885HTR2B 1585/4885HTR2A 3119/4885

“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.