SCHEMBL20150216

SCHEMBL20150216

CC(=O)c1ccc([N+](=O)[O-])c(S(C)(=O)=O)c1

nearest known ligand 0.55

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 1/20 0.55
KMT2A Q03164 3/20 0.51
ATM Q13315 1/20 0.51
THRB P10828 5/20 0.49
MAPT P10636 3/20 0.49
VDR P11473 2/20 0.49
MEN1 O00255 2/20 0.49
HTT P42858 1/20 0.49
PPARG P37231 1/20 0.48
PDE7A Q13946 1/20 0.48
MAPK1 P28482 1/20 0.47
ALDH1A1 P00352 1/20 0.46
TSHR P16473 1/20 0.45
CASP6 P55212 1/20 0.45
L3MBTL1 Q9Y468 2/20 0.44
POLB P06746 2/20 0.44
AKR1C3 P42330 1/20 0.43
AKR1C2 P52895 1/20 0.43
NPC1 O15118 1/20 0.43

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
SCHEMBL18113472 0.87 CASP6 (0.62) VCAM1KMT2AMEN1TSHRCASP6
SCHEMBL11690925 0.79 CASP6 (0.69) VCAM1KMT2AATMMAPTMEN1
SCHEMBL11879430 0.78 VCAM1 (0.48) VCAM1KMT2ATHRBMAPTMEN1
SCHEMBL11248434 0.78 ATM (0.56) KMT2AATMMAPTMEN1PDE7A
SCHEMBL20150203 0.78 NPC1 (0.50) VCAM1ATMTHRBMAPTVDR
SCHEMBL12473428 0.76 VCAM1 (0.54) VCAM1KMT2AATMTHRBMAPT
SCHEMBL4305881 0.76 GPR35 (0.56) KMT2AATMMAPTMEN1PDE7A
SCHEMBL15703077 0.76 TSHR (0.60) VCAM1KMT2ATHRBMEN1TSHR
SCHEMBL30908542 0.76 TSHR (0.60) VCAM1KMT2ATHRBMEN1TSHR
SCHEMBL1026131 0.76 TSHR (0.74) KMT2AMAPTMEN1MAPK1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20180134700-A1 TYK2 INHIBITORS AND USES THEREOF TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2018-05-17 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 (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-20180134700-A1 TYK2 INHIBITORS AND USES THEREOF TYK2, JAK2, JAK1 VCAM1 3287/4885KMT2A 206/4885ATM 759/4885

“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.