SCHEMBL3724968

SCHEMBL3724968

O=[N+]([O-])c1ccc2c(c1)nnn2CC1CC1

nearest known ligand 0.47

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
TDO2 P48775 3/20 0.47
ALDH1A1 P00352 5/20 0.44
MGAM O43451 1/20 0.44
AMY1A P0DUB6 1/20 0.44
GAA P10253 1/20 0.44
SI P14410 1/20 0.44
MGAM2 Q2M2H8 1/20 0.44
ATM Q13315 1/20 0.43
GRM2 Q14416 6/20 0.41
PTK2 Q05397 2/20 0.40
SIGMAR1 Q99720 1/20 0.40
L3MBTL1 Q9Y468 1/20 0.40
MAPT P10636 2/20 0.40
NPC1 O15118 1/20 0.40
POLB P06746 1/20 0.40
RAB9A P51151 1/20 0.40
SMN1; SMN2 Q16637 1/20 0.40
PKM P14618 1/20 0.39

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
SCHEMBL9896854 0.95 GRM2 (0.43) TDO2ALDH1A1MGAMAMY1AGAA
SCHEMBL19911535 0.80 HCAR3 (0.55) ALDH1A1MGAMAMY1AGAASI
SCHEMBL19911537 0.80 ALDH1A1 (0.47) ALDH1A1MGAMAMY1AGAASI
SCHEMBL8510253 0.79 TDO2 (0.52) TDO2GRM2
SCHEMBL19911532 0.78 HCAR3 (0.57) ALDH1A1MGAMAMY1AGAASI
SCHEMBL19911529 0.77 ALDH1A1 (0.52) ALDH1A1MGAMAMY1AGAASI
SCHEMBL19911547 0.77 ALDH1A1 (0.44) ALDH1A1MGAMAMY1AGAASI
SCHEMBL3474345 0.77 ALDH1A1 (0.44) ALDH1A1MGAMAMY1AGAASI
SCHEMBL19911534 0.77 ALDH1A1 (0.44) ALDH1A1MGAMAMY1AGAASI
SCHEMBL19911543 0.77 ALDH1A1 (0.44) ALDH1A1MGAMAMY1AGAASI

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-109776522-B Substituted heteroaryl compounds, compositions and uses thereof 广东东阳光药业有限公司 2020-12-29 CN disclosed
EP-3710006-A1 SUBSTITUTED HETEROARYL COMPOUNDS AND METHODS OF USE Sunshine Lake Pharma Co., Ltd. (CN) 2020-09-23 EP disclosed
US-10683297-B2 Substituted heteroaryl compounds and methods of use CALITOR SCIENCES, LLC (US) 2020-06-16 US disclosed
US-20190152977-A1 SUBSTITUTED HETEROARYL COMPOUNDS AND METHODS OF USE Northern Industrial Area, (CN) 2019-05-23 US disclosed
WO-2010114726-A1 AMINOBENZOTRIAZOLE DERIVATIVES MERCK SHARP & DOHME CORP. (US) 2010-10-07 WO disclosed
WO-2010114726-A1 AMINOBENZOTRIAZOLE DERIVATIVES MERCK SHARP & DOHME CORP. (US) 2010-10-07 WO 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-20190152977-A1 SUBSTITUTED HETEROARYL COMPOUNDS AND METHODS OF USE PRKACA, PRKDC, PRKACB TDO2 3941/4885ALDH1A1 4070/4885MGAM 3339/4885
US-10683297-B2 Substituted heteroaryl compounds and methods of use PRKACA, PRKDC, PRKACB TDO2 3941/4885ALDH1A1 4070/4885MGAM 3339/4885

“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.