SCHEMBL21962048

SCHEMBL21962048

CC1(C)OC(=O)c2cc([N+](=O)[O-])ccc21

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 3/20 0.53
PTPRC P08575 3/20 0.49
S100A4 P26447 2/20 0.49
TDP1 Q9NUW8 2/20 0.49
CYP3A4 P08684 1/20 0.49
ACHE P22303 2/20 0.47
BCHE P06276 1/20 0.47
CES1 P23141 1/20 0.47
CA1 P00915 1/20 0.46
CA2 P00918 1/20 0.46
CA7 P43166 1/20 0.46
CA9 Q16790 1/20 0.46
MEN1 O00255 1/20 0.45
KMT2A Q03164 1/20 0.45
CASP3 P42574 2/20 0.45
CAPN9 O14815 1/20 0.45
MALT1 Q9UDY8 1/20 0.44
PGR P06401 1/20 0.43
CASP1 P29466 1/20 0.43
CASP4 P49662 1/20 0.43

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
SCHEMBL31448378 1.00 ALDH1A1 (0.53) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL26624028 0.87 ALDH1A1 (0.53) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL6741584 0.81 ALDH1A1 (0.47) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL11010153 0.76 ALDH1A1 (0.45) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL727919 0.75 ALDH1A1 (0.51) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL31217559 0.75 ALDH1A1 (0.51) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL3400352 0.75 TDP1 (0.71) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL6742481 0.74 MEN1 (0.54) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL29275490 0.74 S100A4 (0.41) ALDH1A1PTPRCS100A4TDP1CYP3A4
SCHEMBL8073497 0.73 ALDH1A1 (0.40) ALDH1A1PTPRCS100A4TDP1CYP3A4

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
US-20260015340-A1 COMPOUND INCLUDING 2,4-DIAMINOPYRIDINE, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTION OR TREATMENT OF CANCER KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY (KR) 2026-01-15 US disclosed
WO-2023214772-A1 COMPOUND INCLUDING 2,4-DIAMINOPYRIDINE, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTION OR TREATMENT OF CANCER 한국화학연구원 2023-11-09 WO disclosed
US-20230059136-A1 THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY NOVARTIS AG (CH) 2023-02-23 US disclosed
EP-3880658-A1 THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY Novartis AG (CH) 2021-09-22 EP disclosed
CN-113227055-A Compounds and compositions for treating conditions associated with NLRP activity 诺华股份有限公司 2021-08-06 CN disclosed
WO-2020102574-A1 THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY NOVARTIS INFLAMMASOME RESEARCH, INC. (US) 2020-05-22 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-20230059136-A1 THE COMPOUNDS AND COMPOSITIONS FOR TREATING CONDITIONS ASSOCIATED WITH NLRP ACTIVITY NLRP1, NLRP3, NOD1 ALDH1A1 2123/4885PTPRC 641/4885S100A4 165/4885
US-20260015340-A1 COMPOUND INCLUDING 2,4-DIAMINOPYRIDINE, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION CONTAINING SAME AS ACTIVE INGREDIENT FOR PREVENTION OR TREATMENT OF CANCER MINK1, HK1, PDK3 ALDH1A1 1135/4885PTPRC 2223/4885S100A4 4657/4885

“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.