SCHEMBL21715686

SCHEMBL21715686

Cc1cc(C=O)cc(C(C)C)n1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
NOS3 P29474 1/20 0.38
NOS1 P29475 1/20 0.38
NOS2 P35228 1/20 0.38
TYR P14679 1/20 0.38
SRC P12931 1/20 0.34
CYP2A6 P11509 1/20 0.32
ALDH1A1 P00352 2/20 0.32
KDM5B Q9UGL1 1/20 0.31
KDM4E B2RXH2 1/20 0.31
LMNA P02545 1/20 0.31
ALDH1A3 P47895 1/20 0.31
MEN1 O00255 1/20 0.30
KMT2A Q03164 1/20 0.30
CYP3A4 P08684 1/20 0.30
CYP2D6 P10635 1/20 0.30
TSHR P16473 1/20 0.30
CRHBP P24387 1/20 0.30
CYP2C19 P33261 1/20 0.30
CRHR2 Q13324 1/20 0.30

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
SCHEMBL378339 0.80 SRC (0.42) NOS3NOS1NOS2TYRSRC
SCHEMBL13883321 0.76 TYR (0.34) NOS3NOS1NOS2TYR
SCHEMBL4547885 0.72 NOS2 (0.61) NOS3NOS1NOS2ALDH1A1KDM5B
SCHEMBL29953912 0.71 SRC (0.36) SRCCYP2A6ALDH1A1LMNA
SCHEMBL31039285 0.71 ALDH1A1 (0.38) SRCCYP2A6ALDH1A1KDM4ELMNA
SCHEMBL1043931 0.71 ALDH1A1 (0.38) SRCCYP2A6ALDH1A1KDM4ELMNA
SCHEMBL29951624 0.71 SRC (0.40) SRCCYP2A6ALDH1A1KDM4ELMNA
SCHEMBL12990369 0.71 SRC (0.36) SRCCYP2A6ALDH1A1LMNAALDH1A3
SCHEMBL31039438 0.71 SRC (0.36) SRCCYP2A6ALDH1A1LMNAALDH1A3
SCHEMBL18266291 0.71 NOS2 (0.52) NOS3NOS1NOS2SRCCYP2A6

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-11345676-B2 Apoptosis signal-regulating kinase 1 (ASK 1) inhibitor compounds PHARMAKEA, INC. (US) 2022-05-31 US disclosed
US-20200048218-A1 APOPTOSIS SIGNAL-REGULATING KINASE 1 (ASK 1) INHIBITOR COMPOUNDS PHARMAKEA, INC. 2020-02-13 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-20200048218-A1 APOPTOSIS SIGNAL-REGULATING KINASE 1 (ASK 1) INHIBITOR COMPOUNDS BAX, BAD, BCL2 NOS3 2175/4885NOS1 1370/4885NOS2 2346/4885
US-11345676-B2 Apoptosis signal-regulating kinase 1 (ASK 1) inhibitor compounds BAX, BAD, BCL2 NOS3 2175/4885NOS1 1370/4885NOS2 2346/4885

“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.