SCHEMBL522605

SCHEMBL522605

C[C@H](Nc1ncc2c(n1)N(C1CCCC1)CC(C)(C)C(=O)N2C)c1ccccc1

nearest known ligand 0.45

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
IDH1 O75874 8/20 0.45
PLK1 P53350 8/20 0.44
MARK3 P27448 2/20 0.42
MARK4 Q96L34 1/20 0.41
BRD4 O60885 1/20 0.40
BRDT Q58F21 1/20 0.40
PDE9A O76083 2/20 0.40
TTK P33981 1/20 0.40

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
SCHEMBL522384 1.00 IDH1 (0.45) IDH1PLK1MARK3MARK4BRD4
SCHEMBL522256 0.95 PLK1 (0.42) IDH1PLK1MARK3MARK4BRD4
SCHEMBL12694742 0.95 PLK1 (0.42) IDH1PLK1MARK3MARK4BRD4
SCHEMBL12694747 0.92 PLK1 (0.43) IDH1PLK1MARK3MARK4BRD4
SCHEMBL522613 0.92 PLK1 (0.43) IDH1PLK1MARK3MARK4BRD4
SCHEMBL523872 0.92 PLK1 (0.43) IDH1PLK1BRD4BRDTTTK
SCHEMBL523542 0.92 PLK1 (0.43) IDH1PLK1BRD4BRDTTTK
SCHEMBL523907 0.91 PLK1 (0.43) IDH1PLK1MARK3MARK4BRD4
SCHEMBL12694685 0.91 PLK1 (0.43) IDH1PLK1MARK3MARK4BRD4
SCHEMBL522540 0.91 PLK1 (0.43) IDH1PLK1BRD4BRDTTTK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120322793-A1 PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-20 US claimed
US-8278297-B2 Protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-02 US claimed
US-20120028966-A1 PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-02 US claimed
EP-2356122-B1 PROTEIN KINASE INHIBITORS VERTEX PHARMA (US) 2019-03-20 EP disclosed
US-8618106-B2 Protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2013-12-31 US disclosed
US-20120322793-A1 PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-12-20 US disclosed
US-8278297-B2 Protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-02 US disclosed
US-20120028966-A1 PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-02-02 US disclosed
EP-2356122-A1 PROTEIN KINASE INHIBITORS Vertex Pharmceuticals Incorporated (US) 2011-08-17 EP disclosed
WO-2010008454-A1 PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2010-01-21 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 (2 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-20120322793-A1 PROTEIN KINASE INHIBITORS MAP3K20, MAP3K1, MAP3K6 IDH1 1107/4885PLK1 86/4885MARK3 267/4885
US-20120028966-A1 PROTEIN KINASE INHIBITORS MAP3K20, MAP3K1, MAP3K6 IDH1 1107/4885PLK1 86/4885MARK3 267/4885

“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.