SCHEMBL18545802

SCHEMBL18545802

CS(C)(C)c1ccc([N+](=O)[O-])cc1F

nearest known ligand 0.52

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 7/20 0.52
HIF1A Q16665 1/20 0.52
LMNA P02545 2/20 0.49
TSHR P16473 4/20 0.46
TDP1 Q9NUW8 3/20 0.46
CYP3A4 P08684 3/20 0.43
KMT2A Q03164 2/20 0.43
PDE2A O00408 1/20 0.42
PDE5A O76074 1/20 0.42
ALOX15 P16050 1/20 0.42
NFKB1 P19838 1/20 0.42
APEX1 P27695 1/20 0.42
PDE4A P27815 1/20 0.42
BLM P54132 1/20 0.42
PDE1B Q01064 1/20 0.42
PMP22 Q01453 1/20 0.42
PDE4B Q07343 1/20 0.42
PDE4D Q08499 1/20 0.42
PDE7A Q13946 1/20 0.42
PDE1C Q14123 1/20 0.42

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
SCHEMBL31219896 0.87 ALDH1A1 (0.51) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL1115149 0.87 ALDH1A1 (0.51) ALDH1A1HIF1ALMNATSHRTDP1
Fluoride SCHEMBL27941182 0.86 ALDH1A1 (0.50) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL3940150 0.84 ALDH1A1 (0.52) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL28778210 0.80 ALDH1A1 (0.50) ALDH1A1HIF1ALMNATSHRCYP3A4
SCHEMBL1818153 0.80 ALDH1A1 (0.50) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL2121746 0.80 CA2 (0.53) ALDH1A1HIF1ALMNATDP1GAA
SCHEMBL31195189 0.80 ALDH1A1 (0.65) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL31195212 0.80 CA1 (0.57) ALDH1A1HIF1ALMNATSHRTDP1
SCHEMBL18767856 0.78 HSD17B10 (0.60) ALDH1A1LMNATSHRTDP1CYP3A4

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 ALDH1A1 210/4885HIF1A 1899/4885LMNA 4363/4885
US-20170107240-A1 AMIDE COMPOUND RORB, RORC, RORA ALDH1A1 380/4885HIF1A 1720/4885LMNA 4759/4885
US-20210277030-A1 AMIDE COMPOUND RORB, RORC, RORA ALDH1A1 380/4885HIF1A 1720/4885LMNA 4759/4885
US-11053262-B2 Heterocyclic amide compounds having RORyT inhibitory action RORC, RORB, RORA ALDH1A1 336/4885HIF1A 2605/4885LMNA 4308/4885
US-10472376-B2 Amide compound RORB, RORC, RORA ALDH1A1 380/4885HIF1A 1720/4885LMNA 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.