SCHEMBL22053390

SCHEMBL22053390

CNC(=O)c1ccc(NC2(C#N)CC[C@@H](C)[C@@H](C)CC2)cc1F

nearest known ligand 0.37

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GAA P10253 1/20 0.37
AR P10275 10/20 0.36
USP30 Q70CQ3 2/20 0.36
ALDH1A1 P00352 2/20 0.35
SMN1; SMN2 Q16637 2/20 0.35
NPC1 O15118 1/20 0.35
LMNA P02545 1/20 0.35
TP53 P04637 1/20 0.35
NFKB1 P19838 1/20 0.35
RAB9A P51151 1/20 0.35
NFKB2 Q00653 1/20 0.35
RELA Q04206 1/20 0.35
CYP1A2 P05177 1/20 0.35
CRBN Q96SW2 1/20 0.35
GABRP O00591 2/20 0.35
GABRD O14764 2/20 0.35
GABRA1 P14867 2/20 0.35
GABRB1 P18505 2/20 0.35
GABRG2 P18507 2/20 0.35
GABRB3 P28472 2/20 0.35

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
SCHEMBL547345 0.88 CYP1A2 (0.48) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL547834 0.88 CYP1A2 (0.44) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL17117380 0.87 GAA (0.47) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL17791499 0.83 CYP1A2 (0.39) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL19129032 0.81 GAA (0.38) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL16868371 0.81 AR (0.42) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL16174758 0.81 CYP1A2 (0.42) GAAARUSP30ALDH1A1SMN1; SMN2
SCHEMBL17744910 0.77 CYP1A2 (0.43) GAAARALDH1A1SMN1; SMN2NPC1
SCHEMBL16182384 0.76 CYP1A2 (0.47) GAAALDH1A1SMN1; SMN2NPC1LMNA
SCHEMBL13267369 0.75 CYP1A2 (0.46) GAAALDH1A1SMN1; SMN2NPC1LMNA

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11739069-B2 Modulators of resistant androgen receptor MEMORIAL SLOAN-KETTERING CANCER CENTER (US) 2023-08-29 US disclosed
US-20200172504-A1 MODULATORS OF RESISTANT ANDROGEN RECEPTOR MEMORIAL SLOAN-KETTERING CANCER CENTER 2020-06-04 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-11739069-B2 Modulators of resistant androgen receptor AR, NR5A1, ESRRA GAA 4761/4885AR 1/4885USP30 1860/4885
US-20200172504-A1 MODULATORS OF RESISTANT ANDROGEN RECEPTOR AR, NR5A1, ESRRA GAA 4761/4885AR 1/4885USP30 1860/4885

“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.