SCHEMBL14454

SCHEMBL14454

N=C(N)NCCCNCc1ccc(-n2cc3cc(C4CCCN(Cc5ncc[nH]5)C4)[nH]c3nc2=O)cc1

nearest known ligand 0.35

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.35
KAT2B Q92831 1/20 0.33
ROCK2 O75116 2/20 0.32
KDM4E B2RXH2 1/20 0.32
LMNA P02545 1/20 0.32
OPRM1 P35372 1/20 0.31
ENPP2 Q13822 1/20 0.31
CCNT1 O60563 2/20 0.31
CDK9 P50750 2/20 0.31

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
SCHEMBL14202 0.86 CYP1A2 (0.33) CCNT1CDK9
SCHEMBL14559 0.86 CCNT1 (0.35) ALDH1A1ROCK2KDM4ECCNT1CDK9
SCHEMBL14476 0.86 KDM4E (0.34) ALDH1A1ROCK2KDM4ELMNACCNT1
SCHEMBL12062309 0.86 CCNT1 (0.34) ALDH1A1ROCK2KDM4ELMNACCNT1
SCHEMBL14375 0.86 CCNT1 (0.34) ALDH1A1ROCK2KDM4ECCNT1CDK9
SCHEMBL13913 0.85 CCNT1 (0.36) ALDH1A1KDM4ECCNT1CDK9
SCHEMBL14377 0.85 CCNT1 (0.34) ALDH1A1ROCK2KDM4ELMNACCNT1
SCHEMBL14231 0.84 KIT (0.32)
SCHEMBL14502 0.81 CCNT1 (0.37) CCNT1CDK9
SCHEMBL17947097 0.81 CASP3 (0.33) CDK9

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 ALDH1A1 1117/4885KAT2B 3343/4885ROCK2 3307/4885
US-20160031893-A1 ANTIMICROBIAL COMPOUNDS AND METHODS OF MAKING AND USING THE SAME MPO, LPO, CAT ALDH1A1 1117/4885KAT2B 3343/4885ROCK2 3307/4885

“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.