SCHEMBL3533166

SCHEMBL3533166

c1cnc(-c2ccc(NC3CCNCC3)cc2)nc1

nearest known ligand 0.45

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
IKBKB O14920 1/20 0.45
CYP1A2 P05177 7/20 0.44
TDP1 Q9NUW8 1/20 0.44
HRH3 Q9Y5N1 1/20 0.44
CYP2C19 P33261 2/20 0.43
HSD17B10 Q99714 2/20 0.43
USP2 O75604 2/20 0.43
ALDH1A1 P00352 1/20 0.43
ALOX15 P16050 1/20 0.43
HIF1A Q16665 1/20 0.43
PLK4 O00444 1/20 0.43
PIM1 P11309 2/20 0.42
HTR6 P50406 4/20 0.41
CYP3A4 P08684 2/20 0.41
CYP2D6 P10635 2/20 0.41
KDM4E B2RXH2 1/20 0.41
LMNA P02545 1/20 0.41
TP53 P04637 1/20 0.41
MAPT P10636 1/20 0.41
RECQL P46063 1/20 0.41

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
Hydrochloric Acid SCHEMBL2872466 0.98 IKBKB (0.44) IKBKBCYP1A2TDP1HRH3CYP2C19
SCHEMBL12634160 0.79 HPGDS (0.51) CYP1A2TDP1CYP2C19HSD17B10USP2
Hydrochloric Acid SCHEMBL1879003 0.78 HPGDS (0.50) CYP1A2TDP1CYP2C19HSD17B10USP2
SCHEMBL19500899 0.78 TDO2 (0.47) IKBKBCYP1A2HRH3CYP2C19HSD17B10
SCHEMBL27729619 0.77 NISCH (0.46) IKBKBCYP1A2HRH3CYP2C19HSD17B10
SCHEMBL3960929 0.75 HRH3 (0.47) IKBKBCYP1A2HRH3HSD17B10USP2
SCHEMBL918020 0.75 HTR6 (0.49) CYP1A2HSD17B10ALDH1A1ALOX15HTR6
SCHEMBL1200615 0.75 SLC18A3 (0.55)
Hydrochloric Acid SCHEMBL30958672 0.74 HRH3 (0.46) IKBKBCYP1A2HRH3HSD17B10USP2
SCHEMBL12041552 0.74 CYP1A2 (0.42) IKBKBCYP1A2HSD17B10USP2HTR6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1984331-B1 PYRROLIDINE DERIVATIVES AS ERK INHIBITORS SCHERING CORP (US) 2010-10-20 EP disclosed
US-7807672-B2 Compounds that are ERK inhibitors SCHERING CORPORATION (US) 2010-10-05 US disclosed
US-7807672-B2 Compounds that are ERK inhibitors SCHERING CORPORATION (US) 2010-10-05 US disclosed
US-7807672-B2 Compounds that are ERK inhibitors SCHERING CORPORATION (US) 2010-10-05 US disclosed
US-20070232610-A1 Novel compounds that are ERK inhibitors SCHERING CORPORATION 2007-10-04 US disclosed
US-20070232610-A1 Novel compounds that are ERK inhibitors SCHERING CORPORATION 2007-10-04 US disclosed
US-20070232610-A1 Novel compounds that are ERK inhibitors SCHERING CORPORATION 2007-10-04 US disclosed
WO-2007097937-A1 PYRROLIDINE DERIVATIVES AS ERK INHIBITORS SCHERING CORPORATION (US) 2007-08-30 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-20070232610-A1 Novel compounds that are ERK inhibitors MAPK1, MAPK4, MAPKAPK2 IKBKB 336/4885CYP1A2 1725/4885TDP1 2679/4885

“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.