SCHEMBL18545709

SCHEMBL18545709

CS(C)(C)c1ccc([N+](=O)[O-])cc1C#N

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
VCAM1 P19320 3/20 0.58
ALDH1A1 P00352 9/20 0.51
LMNA P02545 6/20 0.51
GAA P10253 3/20 0.48
SMN1; SMN2 Q16637 2/20 0.48
RECQL P46063 1/20 0.46
XDH P47989 1/20 0.44
MAPT P10636 2/20 0.44
MEN1 O00255 1/20 0.44
KMT2A Q03164 1/20 0.44
TSHR P16473 2/20 0.42
TDP1 Q9NUW8 2/20 0.42
RAD51 Q06609 1/20 0.42
BCL6 P41182 1/20 0.41
BCOR Q6W2J9 1/20 0.41
CYP3A4 P08684 2/20 0.40
PDE2A O00408 1/20 0.40
PDE5A O76074 1/20 0.40
ALOX15 P16050 1/20 0.40
NFKB1 P19838 1/20 0.40

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
SCHEMBL2543816 0.83 VCAM1 (0.54) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL3860770 0.83 VCAM1 (0.54) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL19071888 0.82 VCAM1 (0.57) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL1816083 0.82 VCAM1 (0.61) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL2539773 0.81 VCAM1 (0.53) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL73860 0.78 VCAM1 (0.70) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL29557322 0.77 VCAM1 (0.64) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL1343971 0.77 VCAM1 (0.64) VCAM1ALDH1A1LMNAGAASMN1; SMN2
Fluoride SCHEMBL28259583 0.77 VCAM1 (0.68) VCAM1ALDH1A1LMNAGAASMN1; SMN2
SCHEMBL3522985 0.77 VCAM1 (0.54) VCAM1ALDH1A1LMNAGAASMN1; SMN2

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-20210277030-A1 AMIDE COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-09-09 US disclosed
US-11053262-B2 Heterocyclic amide compounds having RORyT inhibitory action TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2021-07-06 US disclosed
US-10472376-B2 Amide compound TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2019-11-12 US disclosed
US-20170107240-A1 AMIDE COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-04-20 US disclosed
US-20170050974-A1 HETEROCYCLIC COMPOUND TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2017-02-23 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 (5 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-20170050974-A1 HETEROCYCLIC COMPOUND RORC, RORB, RORA VCAM1 1575/4885ALDH1A1 210/4885LMNA 4363/4885
US-20170107240-A1 AMIDE COMPOUND RORB, RORC, RORA VCAM1 2641/4885ALDH1A1 380/4885LMNA 4759/4885
US-20210277030-A1 AMIDE COMPOUND RORB, RORC, RORA VCAM1 2641/4885ALDH1A1 380/4885LMNA 4759/4885
US-11053262-B2 Heterocyclic amide compounds having RORyT inhibitory action RORC, RORB, RORA VCAM1 4263/4885ALDH1A1 336/4885LMNA 4308/4885
US-10472376-B2 Amide compound RORB, RORC, RORA VCAM1 2641/4885ALDH1A1 380/4885LMNA 4759/4885

“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.