SCHEMBL3587966

SCHEMBL3587966

O=C(Nc1cn(C2CCCCO2)nc1CO)c1c(Cl)cccc1Cl

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TYK2 P29597 6/20 0.40
JAK2 O60674 5/20 0.40
P2RX7 Q99572 4/20 0.37
IL1B P01584 2/20 0.37
CD274 Q9NZQ7 1/20 0.37
PTGES O14684 1/20 0.37
TAS1R3 Q7RTX0 1/20 0.36
TAS1R1 Q7RTX1 1/20 0.36
TAS1R2 Q8TE23 1/20 0.36
DGAT2 Q96PD7 1/20 0.36
JAK1 P23458 3/20 0.36
GHSR Q92847 2/20 0.36
CDK9 P50750 3/20 0.36
CCNT1 O60563 2/20 0.36
CDK5 Q00535 2/20 0.36
CDK5R1 Q15078 2/20 0.36
CASK O14936 1/20 0.36
CDKL5 O76039 1/20 0.36
CDK14 O94921 1/20 0.36
CCNB2 O95067 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
SCHEMBL3589567 0.88 CDK2 (0.40) TYK2JAK2CD274JAK1CDK1
SCHEMBL3583397 0.84 POLB (0.42) TYK2JAK2PTGESTAS1R3TAS1R1
SCHEMBL3588629 0.84 JAK2 (0.40) TYK2JAK2P2RX7IL1BCD274
SCHEMBL5380195 0.79 JAK2 (0.37) TYK2JAK2P2RX7CD274PTGES
SCHEMBL13314727 0.78 TAS1R3 (0.39) TYK2JAK2P2RX7CD274PTGES
SCHEMBL5578485 0.77 NPC1 (0.41) MEN1KMT2ASMN1; SMN2POLB
SCHEMBL5812270 0.76 ABL1 (0.34) CD274
SCHEMBL8273357 0.73 CCNA2 (0.39) CDK1CCNB1CCNA2CDK2CCNA1
SCHEMBL1645038 0.72 CDK2 (0.40) TYK2JAK2CD274JAK1CDK1
SCHEMBL3579675 0.72 CDK2 (0.40) CD274CDK1CCNB1CCNA2CDK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2010-06-24 US disclosed
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2010-06-24 US disclosed
US-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2010-06-24 US disclosed
EP-1836188-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES Astex Therapeutics Limited (GB) 2007-09-26 EP disclosed
WO-2006070198-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES ASTEX THERAPEUTICS LIMITED (GB) 2006-07-06 WO 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-20100160324-A1 PYRAZOLE DERIVATIVES AS THAT MODULATE THE ACTIVITY OF CDK, GSK AND AURORA KINASES CDK1, CDK3, CDK13 TYK2 331/4885JAK2 734/4885P2RX7 3479/4885

“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.