SCHEMBL12913680

SCHEMBL12913680

CCCNC(=S)NCCCNCCCNCCCNC(=S)NCCC

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
PAOX Q6QHF9 1/20 0.48
QPCT Q16769 1/20 0.46
KDM1A O60341 7/20 0.44
HRH4 Q9H3N8 1/20 0.44
MAOB P27338 4/20 0.43
HRH2 P25021 1/20 0.42
KMT2A Q03164 3/20 0.42
ALDH1A1 P00352 2/20 0.42
MEN1 O00255 2/20 0.42
TSHR P16473 1/20 0.42
GLA P06280 1/20 0.42
CYP2C19 P33261 1/20 0.42
CYP3A4 P08684 1/20 0.42

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
SCHEMBL12914916 0.98 PAOX (0.52) PAOXQPCTKDM1AHRH4MAOB
SCHEMBL16372492 0.93 QPCT (0.50) QPCTHRH4HRH2KMT2AALDH1A1
SCHEMBL12913670 0.86 ALDH1A1 (0.62) PAOXKDM1AHRH4MAOBHRH2
SCHEMBL14860830 0.85 KMT2A (0.53) QPCTHRH4HRH2KMT2AALDH1A1
SCHEMBL1276262 0.84 ALDH1A1 (0.56) QPCTHRH4HRH2KMT2AALDH1A1
SCHEMBL12914925 0.84 ALDH1A1 (0.59) PAOXKDM1AHRH4MAOBHRH2
SCHEMBL20052940 0.84 QPCT (0.45) PAOXQPCTHRH4HRH2KMT2A
SCHEMBL11593207 0.81 EPHX1 (0.61) QPCTHRH4HRH2KMT2AMEN1
SCHEMBL11595839 0.81 EPHX1 (0.61) QPCTHRH4HRH2KMT2AMEN1
SCHEMBL11595115 0.81 EPHX1 (0.61) QPCTHRH4HRH2KMT2AMEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9708255-B2 (bis)urea and (bis)thiourea compounds as epigenic modulators of lysine-specific demethylase 1 and methods of treating disorders Casero, Robert A. (US) 2017-07-18 US disclosed
US-9708255-B2 (bis)urea and (bis)thiourea compounds as epigenic modulators of lysine-specific demethylase 1 and methods of treating disorders Casero, Robert A. (US) 2017-07-18 US disclosed
US-20120322877-A1 (BIS)UREA AND (BIS)THIOREA COMPOUNDS AS EIPGENIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2012-12-20 US disclosed
US-20120322877-A1 (BIS)UREA AND (BIS)THIOREA COMPOUNDS AS EIPGENIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS NATIONAL INSTITUTES OF HEALTH - DIRECTOR DEITR 2012-12-20 US disclosed
WO-2011022489-A2 (BIS) UREA AND (BIS) THIOUREA COMPOUNDS AS EPIGENIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS THE JOHNS HOPKINS UNIVERSITY (US) 2011-02-24 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 (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-20120322877-A1 (BIS)UREA AND (BIS)THIOREA COMPOUNDS AS EIPGENIC MODULATORS OF LYSINE-SPECIFIC DEMETHYLASE 1 AND METHODS OF TREATING DISORDERS KDM4A, KDM1A, EHMT1 PAOX 2689/4885QPCT 2681/4885KDM1A 2/4885

“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.