Sugi Predict

Sugi Predict / Compounds / SCHEMBL3572185

SCHEMBL3572185

SCHEMBL3572185

O=S(=O)(c1ccc(Nc2nccc(N3CCc4cc(F)ccc43)n2)cc1)N(CCN1CCCC1)C1CCN(CC(F)(F)F)CC1

nearest known ligand 0.39

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
▸ ROCK1 Q13464 3/20 0.39
▸ IDO1 P14902 1/20 0.34
▸ CDK2 P24941 4/20 0.34
▸ CCNA2 P20248 2/20 0.34
▸ CCNA1 P78396 2/20 0.34
▸ SRC P12931 4/20 0.34
▸ DRD2 P14416 3/20 0.34
▸ HTR2A P28223 3/20 0.34
▸ BACE1 P56817 1/20 0.34
▸ SYK P43405 1/20 0.33
▸ ADRB2 P07550 1/20 0.33
▸ ADRB1 P08588 1/20 0.33
▸ ADRB3 P13945 1/20 0.33
▸ HTR1A P08908 1/20 0.33
▸ HTR7 P34969 1/20 0.33
▸ IDH1 O75874 1/20 0.33
▸ JAK2 O60674 1/20 0.32
▸ JAK3 P52333 1/20 0.32
▸ PDGFRB P09619 1/20 0.32

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
SCHEMBL3583021 0.95 ROCK1 (0.39) ROCK1IDO1CDK2CCNA2CCNA1
SCHEMBL3575855 0.93 ROCK1 (0.38) ROCK1IDO1CDK2CCNA2CCNA1
SCHEMBL3575981 0.91 ROCK1 (0.40) ROCK1IDO1CDK2CCNA2CCNA1
SCHEMBL3576857 0.90 ROCK1 (0.40) ROCK1IDO1SRCDRD2HTR2A
SCHEMBL3579510 0.90 ROCK1 (0.40) ROCK1IDO1SRCDRD2HTR2A
SCHEMBL3574636 0.87 ROCK1 (0.36) ROCK1IDO1SRCDRD2HTR2A
SCHEMBL3576858 0.87 ROCK1 (0.36) ROCK1IDO1SYKJAK2JAK3
SCHEMBL3574639 0.84 ROCK1 (0.35) ROCK1IDO1CDK2CCNA2CCNA1
SCHEMBL3582473 0.82 ROCK1 (0.40) ROCK1SRCJAK2JAK3PDGFRB
SCHEMBL3579699 0.79 HTR2A (0.51) ROCK1HTR2A

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100099694-A1 2-ANILINO-4-HETEROARYL PYRIMIDINE DERIVATIVES, AND PREPARATION THEREOF AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS, AND IN PARTICULAR IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-04-22 — — US disclosed
US-20100099694-A1 2-ANILINO-4-HETEROARYL PYRIMIDINE DERIVATIVES, AND PREPARATION THEREOF AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS, AND IN PARTICULAR IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-04-22 — — US disclosed
US-20100099694-A1 2-ANILINO-4-HETEROARYL PYRIMIDINE DERIVATIVES, AND PREPARATION THEREOF AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS, AND IN PARTICULAR IKK INHIBITORS SANOFI-AVENTIS (FR) 2010-04-22 — — US disclosed
WO-2008099075-A1 2-ANILINO-4-HETEROARYL PYRIMIDINE DERIVATIVES, AND PREPARATION THEREOF AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS, AND IN PARTICULAR IKK INHIBITORS SANOFI-AVENTIS (FR) 2008-08-21 — — 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-20100099694-A1 2-ANILINO-4-HETEROARYL PYRIMIDINE DERIVATIVES, AND PREPARATION THEREOF AS MEDICAMENTS, PHARMACEUTICAL COMPOSITIONS, AND IN PARTICULAR IKK INHIBITORS CHUK, IKBKB, IKBKE ROCK1 1537/4885IDO1 882/4885CDK2 4/4885

“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.