SCHEMBL795478

SCHEMBL795478

COC(=O)c1cc(N2CCc3cc([N+](=O)[O-])ccc32)ccn1

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KMT2A Q03164 2/20 0.46
MEN1 O00255 1/20 0.46
HTR2C P28335 1/20 0.44
ROCK1 Q13464 2/20 0.43
ALDH1A1 P00352 8/20 0.43
SIRT2 Q8IXJ6 1/20 0.41
MAPT P10636 5/20 0.41
MAPK1 P28482 2/20 0.41
NPC1 O15118 2/20 0.41
RAB9A P51151 2/20 0.41
LMNA P02545 3/20 0.40
CYP3A4 P08684 1/20 0.39
CYP2C9 P11712 1/20 0.39
CYP2C19 P33261 1/20 0.39
HTT P42858 3/20 0.39
SMN1; SMN2 Q16637 2/20 0.39
KDM4E B2RXH2 1/20 0.38
PKM P14618 1/20 0.38
HPGD P15428 1/20 0.38
STAT3 P40763 1/20 0.38

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
SCHEMBL795482 0.84 SRD5A1 (0.40) KMT2AMEN1ROCK1ALDH1A1NPC1
SCHEMBL795310 0.77 HTR2C (0.48) KMT2AMEN1HTR2CROCK1ALDH1A1
SCHEMBL4037805 0.75 ALDH1A1 (0.49) KMT2AMEN1ALDH1A1MAPTCYP2C19
SCHEMBL10018239 0.74 KMT2A (0.49) KMT2AMEN1HTR2CROCK1ALDH1A1
SCHEMBL3016231 0.72 ROCK1 (0.54) KMT2AHTR2CROCK1ALDH1A1SIRT2
SCHEMBL15712664 0.72 MEN1 (0.47) KMT2AMEN1HTR2CROCK1ALDH1A1
SCHEMBL28405908 0.71 SMN1; SMN2 (0.43) KMT2AMEN1ALDH1A1MAPTCYP2C19
SCHEMBL25321827 0.71 HTR2C (0.56) HTR2CALDH1A1SIRT2MAPTMAPK1
SCHEMBL30475931 0.71 HTR2C (0.56) HTR2CALDH1A1SIRT2MAPTMAPK1
SCHEMBL20775025 0.70 ROCK1 (0.43) KMT2AMEN1HTR2CROCK1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8377961-B2 Cyclic-alkylamine derivatives as inhibitors of the interaction between MDM2 and P53 JANSSEN PHARMACEUTICA N.V. (BE) 2013-02-19 US disclosed
US-20120071508-A1 CYCLIC-ALKYLAMINE DERIVATIVES AS INHIBITORS OF THE INTERACTION BETWEEN MDM2 AND P53 LACRAMPE JEAN FERNAND ARMAND (FR) 2012-03-22 US disclosed
US-8088795-B2 Cyclic-alkylamine derivatives as inhibitors of the interaction between MDM2 and p53 JANSSEN PHARMACEUTICA N.V. (BE) 2012-01-03 US disclosed
US-20100168163-A1 CYCLIC-ALKYLAMINE DERIVATIVES AS INHIBITORS OF THE INTERACTION BETWEEN MDM2 AND P53 JANSSEN PHARMACEUTICAL N.V. (BE) 2010-07-01 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-20120071508-A1 CYCLIC-ALKYLAMINE DERIVATIVES AS INHIBITORS OF THE INTERACTION BETWEEN MDM2 AND P53 TP53, MDM2, TP53BP1 KMT2A 1433/4885MEN1 1255/4885HTR2C 3108/4885
US-20100168163-A1 CYCLIC-ALKYLAMINE DERIVATIVES AS INHIBITORS OF THE INTERACTION BETWEEN MDM2 AND P53 TP53, MDM2, TP53BP1 KMT2A 1433/4885MEN1 1255/4885HTR2C 3108/4885

“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.