SCHEMBL4297609

SCHEMBL4297609

CON=C(C)C(C)=Cc1ccncc1

nearest known ligand 0.43

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TRPA1 O75762 2/20 0.43
CYP19A1 P11511 1/20 0.42
CYP11B2 P19099 1/20 0.42
HPGD P15428 3/20 0.38
SMN1; SMN2 Q16637 3/20 0.38
KDM4E B2RXH2 3/20 0.38
CYP1A2 P05177 2/20 0.38
NPC1 O15118 2/20 0.38
RAB9A P51151 2/20 0.38
CYP3A4 P08684 1/20 0.38
CYP2D6 P10635 1/20 0.38
CYP2C9 P11712 1/20 0.38
CYP2C19 P33261 1/20 0.38
CYP1A1 P04798 2/20 0.36
CYP1B1 Q16678 2/20 0.36
MAPT P10636 3/20 0.34
ALDH1A1 P00352 2/20 0.34
ROCK2 O75116 1/20 0.33
MAP4K4 O95819 1/20 0.33
PRKACA P17612 1/20 0.33

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
SCHEMBL4297603 1.00 TRPA1 (0.43) TRPA1CYP19A1CYP11B2HPGDSMN1; SMN2
SCHEMBL31059316 0.81 AKR1C3 (0.52) TRPA1SMN1; SMN2CYP1A2NPC1RAB9A
SCHEMBL4289163 0.80 TRPA1 (0.68) TRPA1CYP19A1CYP11B2HPGDSMN1; SMN2
SCHEMBL4289159 0.80 TRPA1 (0.68) TRPA1CYP19A1CYP11B2HPGDSMN1; SMN2
SCHEMBL3668618 0.79 TRPA1 (0.61) TRPA1CYP19A1CYP11B2SMN1; SMN2KDM4E
SCHEMBL3668616 0.79 TRPA1 (0.61) TRPA1CYP19A1CYP11B2SMN1; SMN2KDM4E
SCHEMBL31059333 0.79 ALDH1A1 (0.55) TRPA1HPGDKDM4ECYP1A2RAB9A
SCHEMBL28287608 0.73 SMN1; SMN2 (0.44) CYP19A1CYP11B2HPGDSMN1; SMN2KDM4E
SCHEMBL30930817 0.73 SMN1; SMN2 (0.44) CYP19A1CYP11B2HPGDSMN1; SMN2KDM4E
SCHEMBL31059321 0.72 FBP1 (0.47) TRPA1CYP19A1SMN1; SMN2KDM4EMAPT

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9751850-B2 TRPA1 antagonists ABBVIE INC. (US) 2017-09-05 US disclosed
US-20150065538-A1 TRPA1 ANTAGONISTS ABBVIE INC (US) 2015-03-05 US disclosed
US-8877784-B2 TRPA1 antagonists ABBVIE INC. (US) 2014-11-04 US disclosed
US-20090264480-A1 TRPA1 ANTAGONISTS ABBOTT LABORATORIES (US) 2009-10-22 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-20150065538-A1 TRPA1 ANTAGONISTS TRPA1, TRPV1, TRPV2 TRPA1 1/4885CYP19A1 1800/4885CYP11B2 1513/4885
US-20090264480-A1 TRPA1 ANTAGONISTS TRPA1, TRPV1, TRPV2 TRPA1 1/4885CYP19A1 1800/4885CYP11B2 1513/4885

“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.