SCHEMBL3494002

SCHEMBL3494002

NNC(=O)c1ccnc(NCc2cccnc2)c1

nearest known ligand 0.54

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC3 O15379 1/20 0.54
HDAC1 Q13547 1/20 0.54
HDAC2 Q92769 1/20 0.54
HDAC6 Q9UBN7 1/20 0.54
L3MBTL1 Q9Y468 2/20 0.54
CYP1A2 P05177 5/20 0.51
CYP3A4 P08684 5/20 0.51
ALOX15 P16050 3/20 0.51
CLK4 Q9HAZ1 3/20 0.51
CYP2D6 P10635 1/20 0.51
CYP2C19 P33261 1/20 0.51
KDM5A P29375 1/20 0.51
KDM4C Q9H3R0 1/20 0.51
KDM5B Q9UGL1 1/20 0.51
VNN1 O95497 5/20 0.50
ALDH1A1 P00352 3/20 0.50
HSD17B10 Q99714 1/20 0.50
POLB P06746 1/20 0.50
HPGD P15428 1/20 0.49
MMP13 P45452 1/20 0.49

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
SCHEMBL3491530 0.84 L3MBTL1 (0.52) HDAC3HDAC1HDAC2HDAC6L3MBTL1
SCHEMBL3492011 0.78 HDAC3 (0.57) HDAC3HDAC1HDAC2HDAC6CYP1A2
SCHEMBL3492934 0.76 HDAC3 (0.51) HDAC3HDAC1HDAC2HDAC6CYP1A2
SCHEMBL16220824 0.75 NOS2 (0.72) L3MBTL1CYP1A2CYP3A4ALOX15CLK4
SCHEMBL11155559 0.75 KDM4E (0.49) L3MBTL1CYP1A2CYP3A4CYP2D6CYP2C19
SCHEMBL5209577 0.74 MMP13 (0.73) L3MBTL1CYP1A2CYP3A4CYP2C19ALDH1A1
SCHEMBL5471374 0.74 KDM5B (0.75) CYP1A2CYP3A4CYP2D6KDM5AKDM4C
SCHEMBL3948160 0.73 ALDH1A1 (0.77) HDAC3HDAC1HDAC2HDAC6L3MBTL1
SCHEMBL18466143 0.72 L3MBTL1 (0.53) L3MBTL1CYP1A2CYP3A4ALOX15CLK4
SCHEMBL22084564 0.72 VNN1 (0.60) HDAC3HDAC1HDAC2HDAC6CYP1A2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8492378-B2 GSK-3β inhibitor TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2013-07-23 US disclosed
US-20100069381-A1 GSK-3BETAINHIBITOR TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-03-18 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-20100069381-A1 GSK-3BETAINHIBITOR GSK3B, GSK3A, GSKIP HDAC3 96/4885HDAC1 102/4885HDAC2 182/4885

“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.