SCHEMBL14502

SCHEMBL14502

N=C(N)NCCCNCc1ccc(-n2cc3cc(C4CCCNC4)[nH]c3nc2=O)cc1

nearest known ligand 0.38

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CCNT1 O60563 13/20 0.37
CDK9 P50750 13/20 0.37
ULK1 O75385 1/20 0.32
CXCR4 P61073 1/20 0.32
PARP1 P09874 2/20 0.32
PARP2 Q9UGN5 2/20 0.32
PARP3 Q9Y6F1 2/20 0.32
TNKS O95271 1/20 0.32
CHRM2 P08172 1/20 0.32
CHRM1 P11229 1/20 0.32
SLC6A2 P23975 1/20 0.32
SLC6A4 P31645 1/20 0.32
ADRA1A P35348 1/20 0.32
SLC6A3 Q01959 1/20 0.32
KCNH2 Q12809 1/20 0.32
DYRK1A Q13627 1/20 0.32
PARP15 Q460N3 1/20 0.32
PARP14 Q460N5 1/20 0.32
PARP10 Q53GL7 1/20 0.32
PARP12 Q9H0J9 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
SCHEMBL14073 0.95 CCNT1 (0.33) CCNT1CDK9
SCHEMBL14461 0.88 ACP1 (0.36) CCNT1CDK9ULK1CXCR4PARP1
SCHEMBL14202 0.87 CYP1A2 (0.33) CCNT1CDK9CXCR4
SCHEMBL14231 0.86 KIT (0.32) CXCR4
SCHEMBL14358 0.86 CCNT1 (0.35) CCNT1CDK9KCNH2
SCHEMBL14255 0.85 CXCR4 (0.30) CXCR4
SCHEMBL14530 0.84 CXCR4 (0.35) CXCR4
SCHEMBL14460 0.84 CXCR4 (0.35) CXCR4
SCHEMBL14559 0.84 CCNT1 (0.35) CCNT1CDK9
SCHEMBL14476 0.84 KDM4E (0.34) CCNT1CDK9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2488525-B1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MELINTA THERAPEUTICS INC (US) 2018-04-25 EP disclosed
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME BioVersys AG (CH) 2016-02-04 US disclosed
US-9193731-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-11-24 US disclosed
US-9193731-B2 Antimicrobial compounds and methods of making and using the same MELINTA THERAPEUTICS, INC. (US) 2015-11-24 US disclosed
US-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2012-08-30 US disclosed
US-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same RIB-X PHARMACEUTICALS, INC. (US) 2012-08-30 US disclosed
WO-2011047319-A2 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME RIB-X PHARMACEUTICALS, INC. (US) 2011-04-21 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-20120220566-A1 Antimicrobial Compounds and Methods of Making and Using the Same MPO, LPO, CAT CCNT1 4284/4885CDK9 4762/4885ULK1 1474/4885
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT CCNT1 4284/4885CDK9 4762/4885ULK1 1474/4885

“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.