SCHEMBL2116517

SCHEMBL2116517

NC(=O)c1ccc2c(c1)CNC=N2

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 1/20 0.40
KDM1A O60341 2/20 0.39
LCK P06239 1/20 0.39
SIRT2 Q8IXJ6 1/20 0.37
CDC7 O00311 1/20 0.36
PARP1 P09874 2/20 0.36
NNMT P40261 2/20 0.36
TRPA1 O75762 1/20 0.35
KDM4E B2RXH2 2/20 0.35
ALDH1A1 P00352 2/20 0.35
HSD17B10 Q99714 2/20 0.35
BRD4 O60885 1/20 0.35
BRPF1 P55201 1/20 0.35
SMN1; SMN2 Q16637 1/20 0.35
PKN1 Q16512 1/20 0.35
PKN2 Q16513 1/20 0.35
MKNK1 Q9BUB5 1/20 0.34
MKNK2 Q9HBH9 1/20 0.34
HSD17B3 P37058 1/20 0.33
CSNK2A1 P68400 1/20 0.33

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
SCHEMBL28413209 0.87 LCK (0.39) TSHRKDM1ALCKSIRT2CDC7
SCHEMBL29809502 0.74 CYP2D6 (0.33) KDM4EALDH1A1HSD17B10SMN1; SMN2
SCHEMBL4024917 0.72 ALDH1A1 (0.43) TSHRKDM1AKDM4EALDH1A1HSD17B10
SCHEMBL28039596 0.72 KDM1A (0.43) TSHRKDM1ALCKSIRT2CDC7
SCHEMBL11022720 0.70 MEN1 (0.39) TSHRLCKCDC7PARP1KDM4E
SCHEMBL28411096 0.70 NNMT (0.41) SIRT2CDC7NNMTSMN1; SMN2
SCHEMBL2115451 0.69 PARP1 (0.44) TSHRKDM1ALCKSIRT2PARP1
SCHEMBL14333786 0.68 KDM1A (0.45) TSHRKDM1ALCKSIRT2PARP1
SCHEMBL6611306 0.68 SIRT2 (0.43) TSHRKDM1ALCKSIRT2NNMT
SCHEMBL11025580 0.68 LCK (0.39) TSHRLCKCDC7PARP1NNMT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
WO-2012054332-A1 SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-04-26 WO disclosed
US-20120094997-A1 SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF MILLENNIUM PHARMACEUTICALS, INC. (US) 2012-04-19 US disclosed
CN-101010303-A Quinazolinone derivatives and their use as B-RAF inhibitors ASTRAZENECA AB (SE) 2007-08-01 CN 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-20120094997-A1 SUBSTITUTED HYDROXAMIC ACIDS AND USES THEREOF HDAC6, HDAC1, HDAC5 TSHR 972/4885KDM1A 45/4885LCK 1686/4885

“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.