SCHEMBL5503694

SCHEMBL5503694

O=C(NOC1CCCCO1)c1cnc(N2CCN(C(=O)N(c3ccccc3)c3ccccc3)CC2)nc1

nearest known ligand 0.42

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.40
KMT2A Q03164 2/20 0.40
KDM4E B2RXH2 2/20 0.40
TSHR P16473 1/20 0.40
HSD17B10 Q99714 1/20 0.40
POLB P06746 1/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
TGFBR1 P36897 1/20 0.39
AGTR2 P50052 1/20 0.38
PTPN11 Q06124 1/20 0.37
HDAC3 O15379 5/20 0.37
HDAC4 P56524 5/20 0.37
HDAC1 Q13547 5/20 0.37
HDAC7 Q8WUI4 5/20 0.37
HDAC2 Q92769 5/20 0.37
HDAC10 Q969S8 5/20 0.37
HDAC11 Q96DB2 5/20 0.37
HDAC8 Q9BY41 5/20 0.37
HDAC6 Q9UBN7 5/20 0.37
HDAC9 Q9UKV0 5/20 0.37

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
SCHEMBL13535015 0.85 KDM4E (0.42) ALDH1A1KDM4ETSHRHSD17B10TGFBR1
SCHEMBL15341328 0.84 KDM4E (0.42) ALDH1A1KDM4ETSHRHSD17B10POLB
SCHEMBL15344312 0.83 HDAC1 (0.48) KMT2ASMN1; SMN2PTPN11HDAC3HDAC1
SCHEMBL15341327 0.82 ALDH1A1 (0.42) ALDH1A1KDM4ETSHRHSD17B10POLB
SCHEMBL8237785 0.80 HDAC6 (0.43) ALDH1A1KDM4ETSHRHSD17B10POLB
SCHEMBL12295649 0.79 HDAC3 (0.66) TGFBR1HDAC3HDAC4HDAC1HDAC7
SCHEMBL12295654 0.79 MAPT (0.39) ALDH1A1KDM4ETSHRHSD17B10POLB
SCHEMBL1617319 0.79 HDAC3 (0.48) ALDH1A1KMT2AKDM4ETSHRPOLB
SCHEMBL15341330 0.79 HDAC6 (0.38) ALDH1A1KDM4ETSHRHSD17B10POLB
SCHEMBL5508931 0.78 HDAC6 (0.56) ALDH1A1POLBSMN1; SMN2HDAC3HDAC4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20120108603-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE JANSSEN PHARMACEUTICA N.V. (BE) 2012-05-03 US disclosed
US-20120108603-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE JANSSEN PHARMACEUTICA N.V. (BE) 2012-05-03 US disclosed
US-8114999-B2 Aminocarbonyl-derivatives as novel inhibitors of histone deacetylase JANSSEN PHARMACEUTICA N.V. (BE) 2012-02-14 US disclosed
US-8114999-B2 Aminocarbonyl-derivatives as novel inhibitors of histone deacetylase JANSSEN PHARMACEUTICA N.V. (BE) 2012-02-14 US disclosed
US-20100048588-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE VAN EMELEN KRISTOF 2010-02-25 US disclosed
US-20100048588-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE VAN EMELEN KRISTOF 2010-02-25 US disclosed
US-7501417-B2 N-(4-methylphenyl)-4-[4-[[(phenylmethoxy)amino]carbonyl]phenyl]-1-piperazinecarboxamide; anticarcinogenic, antiproliferative agent; ovarian carcinoma, psoriasis; gene transcription control JANSSEN PHARMACEUTICA, N.V. (BE) 2009-03-10 US disclosed
US-7501417-B2 N-(4-methylphenyl)-4-[4-[[(phenylmethoxy)amino]carbonyl]phenyl]-1-piperazinecarboxamide; anticarcinogenic, antiproliferative agent; ovarian carcinoma, psoriasis; gene transcription control JANSSEN PHARMACEUTICA, N.V. (BE) 2009-03-10 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-20100048588-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE HDAC1, HDAC3, HDAC11 ALDH1A1 1173/4885KMT2A 57/4885KDM4E 67/4885
US-20120108603-A1 AMINOCARBONYL-DERIVATIVES AS NOVEL INHIBITORS OF HISTONE DEACETYLASE HDAC1, HDAC3, HDAC11 ALDH1A1 1173/4885KMT2A 57/4885KDM4E 67/4885

“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.