SCHEMBL426540

SCHEMBL426540

NC(c1[nH]c2c(c1C(=O)O)CCc1cnc(-c3cccc(N4CCOCC4)c3)cc1-2)C1CC1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ATR Q13535 1/20 0.41
KDM1A O60341 1/20 0.38
HDAC1 Q13547 1/20 0.38
KMO O15229 1/20 0.38
MAPKAPK2 P49137 4/20 0.38
F10 P00742 1/20 0.37
PRKCA P17252 1/20 0.37
PRKCQ Q04759 1/20 0.37
CDK4 P11802 1/20 0.36
CCNA2 P20248 1/20 0.36
CDK2 P24941 1/20 0.36
CCND3 P30281 1/20 0.36
CDK6 Q00534 1/20 0.36
KDM5B Q9UGL1 1/20 0.35
CAMK2D Q13557 1/20 0.35
PIK3CD O00329 1/20 0.35
ALKBH1 Q13686 1/20 0.34
KIT P10721 1/20 0.34
PHGDH O43175 1/20 0.34
STK4 Q13043 1/20 0.34

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
SCHEMBL431374 0.93 MAPKAPK2 (0.38) ATRKDM1AHDAC1MAPKAPK2TBK1
SCHEMBL429080 0.88 CNR2 (0.39) ATRMAPKAPK2
SCHEMBL430291 0.85 MAPKAPK2 (0.38) ATRHDAC1MAPKAPK2CDK4CCNA2
SCHEMBL430920 0.84 MAPKAPK2 (0.54) ATRKMOMAPKAPK2
SCHEMBL424603 0.83 MAPKAPK2 (0.42) ATRKDM1AMAPKAPK2
SCHEMBL426539 0.83 ATR (0.40) ATRKDM1AHDAC1KMOMAPKAPK2
SCHEMBL431382 0.83 MAPKAPK2 (0.41) KMOMAPKAPK2PRKCAPRKCQ
SCHEMBL428903 0.82 ALOX5AP (0.40) MAPKAPK2PIK3CDLRRK2
SCHEMBL428757 0.81 MAPKAPK2 (0.38) MAPKAPK2
SCHEMBL428237 0.81 MAPKAPK2 (0.55) KDM1AHDAC1MAPKAPK2TBK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120022030-A1 Tetracyclic Lactame Derivatives NOVARTIS AG 2012-01-26 US disclosed
US-7838674-B2 2-(1-amino-cyclobutylmethyl)-8-(4-methoxy-phenyl)-4,5-dihydro-1 H-1,7,9-triazacyclopenta[a]naph-thalene-3-carboxylic acid lactame; useful especially as inhibitors of mitogen-activated protein kinase-activated protein kinase-2 (MK2 or MAPKAP kinase-2 NOVARTIS AG (CH) 2010-11-23 US disclosed
US-20090098218-A1 Tetracyclic Lactame Derivatives NOVARTIS AG 2009-04-16 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 (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-20120022030-A1 Tetracyclic Lactame Derivatives TNF, RPS6KB2, RPS6KA2 ATR 820/4885KDM1A 3020/4885HDAC1 503/4885
US-20090098218-A1 Tetracyclic Lactame Derivatives TNF, RPS6KB2, RPS6KA2 ATR 820/4885KDM1A 3020/4885HDAC1 503/4885

“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.