SCHEMBL26033137

SCHEMBL26033137

CC(C)c1ccc(C(C#N)C#N)cc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TYR P14679 2/20 0.41
ERBB2 P04626 1/20 0.40
MGLL Q99685 1/20 0.40
ESR1 P03372 2/20 0.39
ESR2 Q92731 2/20 0.39
HTT P42858 1/20 0.38
IDO1 P14902 2/20 0.37
NPC1 O15118 2/20 0.36
HPGD P15428 2/20 0.36
RAB9A P51151 2/20 0.36
SMN1; SMN2 Q16637 2/20 0.36
ALDH1A1 P00352 2/20 0.36
POLB P06746 1/20 0.36
KDM4E B2RXH2 2/20 0.35
LMNA P02545 2/20 0.35
CYP2C9 P11712 2/20 0.34
CYP2D6 P10635 1/20 0.34
HIF1A Q16665 1/20 0.34
PYCR1 P32322 1/20 0.34
MCL1 Q07820 1/20 0.34

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
SCHEMBL26033157 0.86 TYR (0.40) TYRERBB2MGLLESR1ESR2
SCHEMBL3151966 0.86 ESR1 (0.43) ESR1ESR2SMN1; SMN2ALDH1A1LMNA
Water SCHEMBL29278796 0.80 TYR (0.55) TYRMGLLHTTIDO1NPC1
Water SCHEMBL11726962 0.80 TYR (0.55) TYRMGLLHTTIDO1NPC1
SCHEMBL955060 0.79 TYR (0.41) TYRERBB2MGLLESR1ESR2
SCHEMBL5071435 0.79 ALDH1A1 (0.46) ESR1ESR2HTTIDO1HPGD
SCHEMBL3278040 0.79 ALDH1A1 (0.46) ESR1ESR2HTTNPC1RAB9A
SCHEMBL11675959 0.78 ESR1 (0.39) ERBB2ESR1ESR2ALDH1A1CYP2C9
SCHEMBL104124 0.76 TYR (0.58) TYRMGLLHTTIDO1NPC1
SCHEMBL15775533 0.75 HTT (0.40) TYRERBB2MGLLESR1ESR2

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-11708346-B2 Treatment and prevention of neuropathic pain with P2Y14 antagonists SAINT LOUIS UNIVERSITY (US) 2023-07-25 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-11708346-B2 Treatment and prevention of neuropathic pain with P2Y14 antagonists P2RY14, P2RY4, P2RY13 TYR 2817/4885ERBB2 3346/4885MGLL 1076/4885

“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.