SCHEMBL398960

SCHEMBL398960

COc1cc(OC)cc(C(=O)Nc2sc3c(c2-c2nc4ccccc4s2)CCN(C(C)C)C3)c1

nearest known ligand 0.74

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APEX1 P27695 11/20 0.74
MEN1 O00255 3/20 0.73
KMT2A Q03164 3/20 0.73
USP2 O75604 2/20 0.73
KDM4E B2RXH2 2/20 0.73
HTT P42858 2/20 0.73
NPC1 O15118 1/20 0.73
POLB P06746 1/20 0.73
RECQL P46063 1/20 0.73
RAB9A P51151 1/20 0.73
BLM P54132 1/20 0.73
ATM Q13315 1/20 0.64
MYC P01106 1/20 0.59
UHRF1 Q96T88 2/20 0.59
MAPT P10636 4/20 0.55
ALDH1A1 P00352 2/20 0.55
RAD52 P43351 1/20 0.55
RXFP1 Q9HBX9 1/20 0.54
TP53 P04637 2/20 0.53
HPGD P15428 1/20 0.53

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
Hydrochloric Acid SCHEMBL396290 0.99 APEX1 (0.74) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL13735656 0.89 APEX1 (0.83) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL13058121 0.88 APEX1 (0.76) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL1495163 0.86 APEX1 (0.77) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL1494905 0.85 APEX1 (1.00) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL3751792 0.84 APEX1 (0.75) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL13734656 0.83 APEX1 (0.81) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL13832373 0.83 APEX1 (1.00) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL1494752 0.82 APEX1 (0.77) APEX1MEN1KMT2AUSP2KDM4E
SCHEMBL23528082 0.82 APEX1 (0.80) APEX1MEN1KMT2AUSP2KDM4E

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8101580-B2 Therapeutic agent for irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2012-01-24 US claimed
US-20090093415-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME ASTELLAS PHARMA INC. (JP) 2009-04-09 US claimed
EP-1872795-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME Astellas Pharma Inc. (JP) 2008-01-02 EP claimed
US-8101580-B2 Therapeutic agent for irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2012-01-24 US disclosed
US-8101580-B2 Therapeutic agent for irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2012-01-24 US disclosed
US-8101580-B2 Therapeutic agent for irritable bowel syndrome ASTELLAS PHARMA INC. (JP) 2012-01-24 US disclosed
US-20090093415-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME ASTELLAS PHARMA INC. (JP) 2009-04-09 US disclosed
US-20090093415-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME ASTELLAS PHARMA INC. (JP) 2009-04-09 US disclosed
US-20090093415-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME ASTELLAS PHARMA INC. (JP) 2009-04-09 US disclosed
EP-1872795-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME Astellas Pharma Inc. (JP) 2008-01-02 EP disclosed
EP-1872795-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME Astellas Pharma Inc. (JP) 2008-01-02 EP 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-20090093415-A1 THERAPEUTIC AGENT FOR IRRITABLE BOWEL SYNDROME BRS3, VIPR2, BDKRB2 APEX1 4874/4885MEN1 2918/4885KMT2A 4173/4885

“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.