Sugi Predict

Sugi Predict / Compounds / SCHEMBL4312957

SCHEMBL4312957

SCHEMBL4312957

CCCN(CCO)CCc1ccc2c(c1)COC2=C1C(=O)Nc2ccccc21

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ NTRK1 P04629 1/20 0.37
▸ CCNA2 P20248 1/20 0.37
▸ CDK2 P24941 1/20 0.37
▸ CCNA1 P78396 1/20 0.37
▸ DRD2 P14416 5/20 0.34
▸ DRD3 P35462 4/20 0.34
▸ DRD1 P21728 3/20 0.34
▸ DRD4 P21917 3/20 0.34
▸ DRD5 P21918 3/20 0.34
▸ CYP3A4 P08684 2/20 0.34
▸ CYP2D6 P10635 2/20 0.34
▸ ADRA1A P35348 2/20 0.34
▸ OPRM1 P35372 2/20 0.34
▸ OPRK1 P41145 2/20 0.34
▸ TSHR P16473 1/20 0.34
▸ NFKB1 P19838 1/20 0.34
▸ ADRA1D P25100 1/20 0.34
▸ ADRA1B P35368 1/20 0.34
▸ HIF1A Q16665 1/20 0.34
▸ HSD17B10 Q99714 1/20 0.34

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
SCHEMBL4312954 1.00 NTRK1 (0.37) NTRK1CCNA2CDK2CCNA1DRD2
SCHEMBL4303526 0.94 KDR (0.37) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL4303529 0.94 KDR (0.37) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL4316845 0.94 NTRK1 (0.38) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL4316843 0.94 NTRK1 (0.38) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL4302873 0.92 NTRK1 (0.40) NTRK1CCNA2CDK2CCNA1DRD2
SCHEMBL4310948 0.92 NTRK1 (0.40) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL4302871 0.92 NTRK1 (0.40) NTRK1CCNA2CDK2CCNA1DRD2
SCHEMBL4310951 0.92 NTRK1 (0.40) NTRK1CCNA2CDK2CCNA1KCNH2
SCHEMBL13185747 0.91 NTRK1 (0.35) NTRK1CCNA2CDK2CCNA1HSD17B10

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-20130267497-A1 KINASE INHIBITORS ALLERGAN INC (US) 2013-10-10 — — US disclosed
US-8455656-B2 Kinase inhibitors ALLERGAN, INC. (US) 2013-06-04 — — US disclosed
US-20120238558-A9 Kinase inhibitors ALLERGAN, INC. 2012-09-20 — — US disclosed
US-20090286773-A1 Kinase inhibitors ALLERGAN, INC. 2009-11-19 — — US disclosed
US-20060004084-A1 (3Z)-3-(2,3-dihydro-1H-inden-1-ylidene)-1,3-dihydro-2H-indol-2-ones as kinase inhibitors ALLERGAN, INC. 2006-01-05 — — 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 (4 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-20130267497-A1 KINASE INHIBITORS PTK2, MAP3K6, MAP3K20 NTRK1 307/4885CCNA2 695/4885CDK2 78/4885
US-20090286773-A1 Kinase inhibitors PTK2, MAP3K6, MAP3K20 NTRK1 307/4885CCNA2 695/4885CDK2 78/4885
US-20060004084-A1 (3Z)-3-(2,3-dihydro-1H-inden-1-ylidene)-1,3-dihydro-2H-indol-2-ones as kinase inhibitors CDK2, ERBB2, MAP3K3 NTRK1 408/4885CCNA2 406/4885CDK2 1/4885
US-20120238558-A9 Kinase inhibitors PTK2, MAP3K6, MAP3K20 NTRK1 307/4885CCNA2 695/4885CDK2 78/4885

“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.