SCHEMBL29385458

SCHEMBL29385458

O=[N+]([O-])c1cc(-c2cscn2)c2nc[nH]c2c1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
METAP1 P53582 1/20 0.48
CYP3A4 P08684 1/20 0.44
NAMPT P43490 1/20 0.44
XDH P47989 1/20 0.44
MEN1 O00255 3/20 0.41
KMT2A Q03164 3/20 0.41
KDM4A O75164 1/20 0.38
KDM4B O94953 1/20 0.38
KDM5C P41229 1/20 0.38
KDM5B Q9UGL1 1/20 0.38
PARP1 P09874 1/20 0.33
TXNRD1 Q16881 1/20 0.32
TXNRD3 Q86VQ6 1/20 0.32
TXNRD2 Q9NNW7 1/20 0.32
CNR1 P21554 1/20 0.32
CLK1 P49759 1/20 0.32
PNP P00491 1/20 0.31
CA12 O43570 1/20 0.30
CA1 P00915 1/20 0.30
CA2 P00918 1/20 0.30

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
SCHEMBL23579937 1.00 METAP1 (0.48) METAP1CYP3A4NAMPTXDHMEN1
SCHEMBL15022727 0.74 CYP3A4 (0.54) CYP3A4NAMPTXDHMEN1KMT2A
SCHEMBL4287528 0.74 CYP3A4 (0.51) CYP3A4NAMPTXDHMEN1KMT2A
SCHEMBL23579647 0.72 ALDH1A1 (0.49) METAP1CYP3A4MEN1KMT2ATXNRD1
SCHEMBL23580035 0.72 METAP1 (0.43) METAP1CYP3A4XDHALDH1A1MAPT
SCHEMBL27476007 0.71 MEN1 (0.60) CYP3A4NAMPTXDHMEN1KMT2A
SCHEMBL7033550 0.71 CYP3A4 (0.54) CYP3A4NAMPTXDHMEN1KMT2A
SCHEMBL23579742 0.70 METAP1 (0.35) METAP1MEN1KMT2AALDH1A1MAPT
SCHEMBL29382300 0.70 METAP1 (0.35) METAP1MEN1KMT2AALDH1A1MAPT
SCHEMBL9191742 0.70 BRD4 (0.43) METAP1CYP3A4MEN1KMT2AKDM4A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20220041584-A1 BENZIMIDAZOLE COMPOUNDS AS HDAC6 INHIBITORS ONKURE, INC. (US) 2022-02-10 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 (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-20220041584-A1 BENZIMIDAZOLE COMPOUNDS AS HDAC6 INHIBITORS HDAC6, HDAC1, HDAC11 METAP1 3344/4885CYP3A4 2771/4885NAMPT 1664/4885

“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.