Sugi Predict

Sugi Predict / Compounds / SCHEMBL3863356

SCHEMBL3863356

SCHEMBL3863356

COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)Cl)C1c1cccc([N+](=O)[O-])c1

nearest known ligand 0.81

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ MEN1 O00255 5/20 0.72
▸ KMT2A Q03164 5/20 0.72
▸ CYP1A2 P05177 4/20 0.72
▸ CYP3A4 P08684 4/20 0.72
▸ CYP2C9 P11712 4/20 0.72
▸ CYP2C19 P33261 4/20 0.72
▸ MAPT P10636 4/20 0.72
▸ HIF1A Q16665 3/20 0.72
▸ LMNA P02545 3/20 0.72
▸ CYP2D6 P10635 2/20 0.72
▸ TSHR P16473 2/20 0.72
▸ NFKB1 P19838 2/20 0.72
▸ THPO P40225 2/20 0.72
▸ POLB P06746 1/20 0.72
▸ MAPK1 P28482 1/20 0.72
▸ GPR55 Q9Y2T6 1/20 0.72
▸ ADORA3 P0DMS8 2/20 0.71
▸ NR1I2 O75469 1/20 0.71
▸ NR3C1 P04150 1/20 0.71
▸ ABCB1 P08183 1/20 0.71

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
SCHEMBL30357961 0.93 ADORA3 (0.81) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL7159699 0.93 ADORA3 (0.81) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL30648615 0.90 HIF1A (0.87) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL6455299 0.90 HIF1A (0.87) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL7275511 0.90 MEN1 (0.73) MEN1KMT2ACYP1A2CYP3A4CYP2C9
Hydrochloric Acid SCHEMBL4661064 0.89 HIF1A (0.85) MEN1KMT2ACYP1A2CYP3A4CYP2C9
Hydrochloric Acid SCHEMBL10464260 0.89 HIF1A (0.85) MEN1KMT2ACYP1A2CYP3A4CYP2C9
Hydrochloric Acid SCHEMBL9698949 0.89 HIF1A (0.85) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL9765718 0.89 MEN1 (0.74) MEN1KMT2ACYP1A2CYP3A4CYP2C9
SCHEMBL11179037 0.88 MEN1 (0.62) MEN1KMT2ACYP1A2CYP3A4CYP2C9

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7585978-B2 Processes of manufacturing substituted-1,4-dihydropyridines, improved aqueous solutions thereof, and processes of manufacturing the solutions NAVINTA LLC (US) 2009-09-08 — — US disclosed
US-20080125595-A1 Single step one pot process for making nicardipine hydrochloride from 3-nitro-benzaldehyde, methyl aminocrotonate, and N-benzyl-N-methylaminoethyl acetoacetate; aqueous, injectable isotonic solution of nicardipine hydrochloride, L-arginine, and a sugar alcohol NAVINTA LLC. 2008-05-29 — — US disclosed
US-4769465-A Process for the preparation of 2-(N-benzyl-N-methylamino)-ethyl methyl 2,6-dimethyl-4-(m-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate and its hydrochloride salt LEK, TOVARNA FARMACEVTSKIH IN KEMICNIH IZDELKOV, N.SOL.O. (YU) 1988-09-06 — — 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-20080125595-A1 Single step one pot process for making nicardipine hydrochloride from 3-nitro-benzaldehyde, methyl aminocrotonate, and N-benzyl-N-methylaminoethyl acetoacetate; aqueous, injectable isotonic solution of nicardipine hydrochloride, L-arginine, and a sugar alcohol ADH1C, PRMT1, SCN1B MEN1 788/4885KMT2A 1436/4885CYP1A2 2304/4885

“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.