SCHEMBL283668

SCHEMBL283668

Cc1ccc([N+](=O)[O-])c(S(=O)(=O)C(C)C)c1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.55
CYP3A4 P08684 1/20 0.55
TXNRD1 Q16881 1/20 0.47
MCOLN3 Q8TDD5 1/20 0.42
KAT2B Q92831 3/20 0.41
VCAM1 P19320 1/20 0.41
MEN1 O00255 2/20 0.41
KMT2A Q03164 2/20 0.41
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 2/20 0.39
GPR35 Q9HC97 1/20 0.38
L3MBTL1 Q9Y468 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
SCHEMBL819721 0.87 TSHR (0.55) TSHRCYP3A4TXNRD1MCOLN3KAT2B
SCHEMBL2825941 0.82 TSHR (0.51) TSHRTXNRD1VCAM1SMN1; SMN2
SCHEMBL2060749 0.82 ATM (0.56) TSHRCYP3A4TXNRD1VCAM1MEN1
SCHEMBL1491788 0.82 TXNRD1 (0.46) TSHRCYP3A4TXNRD1VCAM1MEN1
SCHEMBL15703077 0.81 TSHR (0.60) TSHRCYP3A4MCOLN3KAT2BVCAM1
SCHEMBL30908542 0.81 TSHR (0.60) TSHRCYP3A4MCOLN3KAT2BVCAM1
SCHEMBL3891593 0.80 TXNRD1 (0.43) TSHRCYP3A4TXNRD1VCAM1MEN1
SCHEMBL3891584 0.80 TXNRD1 (0.43) TSHRCYP3A4TXNRD1VCAM1MEN1
SCHEMBL14866258 0.80 TXNRD1 (0.54) TXNRD1MCOLN3MEN1KMT2ARAB9A
SCHEMBL2061146 0.80 MAPT (0.55) TSHRCYP3A4TXNRD1VCAM1MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9487491-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2016-11-08 US disclosed
US-9487491-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2016-11-08 US disclosed
EP-2428508-B9 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC (JP) 2016-04-20 EP disclosed
EP-3009428-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND Astellas Pharma Inc. (JP) 2016-04-20 EP disclosed
EP-2428508-B1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC (JP) 2015-12-16 EP disclosed
US-8969336-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2015-03-03 US disclosed
US-8969336-B2 Diamino heterocyclic carboxamide compound ASTELLAS PHARMA INC. (JP) 2015-03-03 US disclosed
US-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC. (JP) 2014-12-18 US disclosed
US-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND ASTELLAS PHARMA INC. (JP) 2014-12-18 US disclosed
EP-2428508-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND Astellas Pharma Inc. (JP) 2012-03-14 EP disclosed
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND WATERS TECHNOLOGIES CORPORATION (US) 2012-02-16 US disclosed
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND WATERS TECHNOLOGIES CORPORATION (US) 2012-02-16 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-20140371196-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND EML4, ALK, ERBB4 TSHR 3964/4885CYP3A4 3570/4885TXNRD1 3976/4885
US-20120040968-A1 DIAMINO HETEROCYCLIC CARBOXAMIDE COMPOUND EML4, ALK, ERBB4 TSHR 3964/4885CYP3A4 3570/4885TXNRD1 3976/4885

“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.