SCHEMBL4201031

SCHEMBL4201031

COc1cccc(N(C)C)c1CN1CCC(Nc2nc(NCCNC(=O)O)nc3ccccc23)CC1

nearest known ligand 0.55

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
EHMT2 Q96KQ7 19/20 0.55
HDAC1 Q13547 6/20 0.55
HDAC6 Q9UBN7 6/20 0.55
HDAC3 O15379 5/20 0.55
HDAC4 P56524 5/20 0.55
HDAC7 Q8WUI4 5/20 0.55
HDAC2 Q92769 5/20 0.55
HDAC10 Q969S8 5/20 0.55
HDAC11 Q96DB2 5/20 0.55
HDAC8 Q9BY41 5/20 0.55
HDAC9 Q9UKV0 5/20 0.55
HDAC5 Q9UQL6 5/20 0.55
KDM1A O60341 14/20 0.53
RCOR1 Q9UKL0 13/20 0.53
EHMT1 Q9H9B1 2/20 0.52
EZH2 Q15910 1/20 0.48
PRMT1 Q99873 1/20 0.48
KMT5A Q9NQR1 1/20 0.48

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
SCHEMBL4198089 0.95 EHMT2 (0.54) EHMT2HDAC1HDAC6HDAC3HDAC4
SCHEMBL9911788 0.91 EHMT2 (0.51) EHMT2HDAC1HDAC6HDAC3HDAC4
SCHEMBL4198913 0.91 EHMT2 (0.51) EHMT2HDAC1HDAC6HDAC3HDAC4
SCHEMBL1428112 0.89 EHMT2 (0.55) EHMT2KDM1ARCOR1EZH2PRMT1
SCHEMBL9911778 0.89 EHMT2 (0.59) EHMT2KDM1ARCOR1EZH2PRMT1
SCHEMBL4205091 0.89 EHMT2 (0.61) EHMT2KDM1ARCOR1EZH2PRMT1
SCHEMBL9911777 0.89 EHMT2 (0.67) EHMT2KDM1ARCOR1EZH2PRMT1
SCHEMBL1427871 0.89 EHMT2 (0.56) EHMT2KDM1ARCOR1EZH2PRMT1
SCHEMBL1427783 0.88 EHMT2 (0.60) EHMT2KDM1ARCOR1EHMT1EZH2
SCHEMBL4204774 0.88 EHMT2 (0.58) EHMT2HDAC1HDAC6HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8193203-B2 Bicyclic compounds having activity at the CXCR4 receptor ALLERGAN, INC. (US) 2012-06-05 US disclosed
US-20090312305-A1 BICYCLIC COMPOUNDS HAVING ACTIVITY AT THE CXCR4 RECEPTOR ALLERGAN, INC. (US) 2009-12-17 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 (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-20090312305-A1 BICYCLIC COMPOUNDS HAVING ACTIVITY AT THE CXCR4 RECEPTOR CXCR4, CXCR2, CXCL12 EHMT2 4669/4885HDAC1 614/4885HDAC6 688/4885

“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.