Sugi Predict

Sugi Predict / Compounds / SCHEMBL19688970

SCHEMBL19688970

SCHEMBL19688970

C[C@H]1[C@H]2C=C[C@@H]1[C@H](C(=O)O)[C@@H]2NC(=O)O

nearest known ligand 0.40

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ POLB P06746 5/20 0.40
▸ TDP1 Q9NUW8 3/20 0.40
▸ CTDSP1 Q9GZU7 1/20 0.40
▸ PKM P14618 1/20 0.31
▸ ALDH1A1 P00352 1/20 0.31
▸ LMNA P02545 1/20 0.31
▸ HSPA1A P0DMV8 1/20 0.30
▸ HSPA8 P11142 1/20 0.30
▸ GNG2 P59768 1/20 0.30
▸ GNB1 P62873 1/20 0.30
▸ CYP1A2 P05177 1/20 0.30
▸ CYP2C9 P11712 1/20 0.30
▸ ALOX15 P16050 1/20 0.30
▸ CYP2C19 P33261 1/20 0.30
▸ BRCA1 P38398 1/20 0.30
▸ HSD17B10 Q99714 1/20 0.30
▸ HPGD P15428 1/20 0.30
▸ APEX1 P27695 1/20 0.30
▸ TP53 P04637 1/20 0.30
▸ NPSR1 Q6W5P4 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
SCHEMBL3278963 0.79 POLB (0.55) POLBTDP1CTDSP1PKMALDH1A1
SCHEMBL6737476 0.74 POLB (0.50) POLBTDP1CTDSP1ALDH1A1LMNA
SCHEMBL19285910 0.74 POLB (0.50) POLBTDP1CTDSP1ALDH1A1LMNA
SCHEMBL17332189 0.68 POLB (0.43) POLBTDP1CTDSP1HSPA1AHSPA8
SCHEMBL19688947 0.65 POLB (0.31) POLBTDP1CTDSP1ALDH1A1LMNA
SCHEMBL24597758 0.64 POLB (0.43) POLBTDP1CTDSP1GNG2GNB1
SCHEMBL4241116 0.63 POLB (0.38) POLBTDP1CTDSP1
SCHEMBL106105 0.63 POLB (0.65) POLBTDP1CTDSP1PKMALDH1A1
SCHEMBL18125970 0.63 POLB (0.45) POLBTDP1CTDSP1ALDH1A1HSD17B10
SCHEMBL22355766 0.63 POLB (0.45) POLBTDP1CTDSP1ALDH1A1HSD17B10

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
EP-3253752-B1 [9,10-DIMETHOXY-3-(2-METHYLPROPYL)-1H,2H,3H,4H,6H,7H,11BH-PYRIDO-[2,1-A]ISOQUINOLIN-2-YL]METHANOL AND COMPOUNDS, COMPOSITIONS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES INC (US) 2023-08-16 — — EP disclosed
US-9988382-B2 [9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido-[2,1-A]isoquinolin-2-yl]methanol and compounds, compositions and methods relating thereto NEUROCRINE BIOSCIENCES, INC. (US) 2018-06-05 — — US disclosed
US-20170349586-A1 [9,10-DIMETHOXY-3-(2-METHYLPROPYL)-1H,2H,3H,4H,6H,7H,11BH-PYRIDO-[2,1-A]ISOQUINOLIN-2-YL]METHANOL AND COMPOUNDS, COMPOSITIONS AND METHODS RELATING THERETO NEUROCRINE BIOSCIENCES, INC. 2017-12-07 — — 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-20170349586-A1 [9,10-DIMETHOXY-3-(2-METHYLPROPYL)-1H,2H,3H,4H,6H,7H,11BH-PYRIDO-[2,1-A]ISOQUINOLIN-2-YL]METHANOL AND COMPOUNDS, COMPOSITIONS AND METHODS RELATING THERETO SLC18A2, SLC6A2, SLC18A1 POLB 1862/4885TDP1 799/4885CTDSP1 2722/4885

“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.