Sugi Predict

Sugi Predict / Compounds / Isothiocyanate

Isothiocyanate

Isothiocyanate

SCHEMBL29993459

N=C=S.c1ccc(-c2ccccc2-c2ccccc2)cc1

nearest known ligand 0.46

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ ALDH1A1 P00352 5/20 0.46
▸ HSD17B10 Q99714 2/20 0.46
▸ HPGD P15428 1/20 0.46
▸ BCL2L1 Q07817 1/20 0.46
▸ CYP2A6 P11509 1/20 0.46
▸ MAPK1 P28482 1/20 0.46
▸ DCUN1D1 Q96GG9 1/20 0.42
▸ BACE1 P56817 1/20 0.42
▸ PTGS2 P35354 1/20 0.41
▸ DPP4 P27487 1/20 0.41
▸ HDAC4 P56524 1/20 0.39
▸ HDAC2 Q92769 1/20 0.39
▸ HDAC8 Q9BY41 1/20 0.39
▸ HDAC6 Q9UBN7 1/20 0.39
▸ GPR55 Q9Y2T6 1/20 0.39
▸ TDP1 Q9NUW8 1/20 0.38
▸ BCAT2 O15382 1/20 0.38
▸ NISCH Q9Y2I1 1/20 0.38
▸ CASP3 P42574 1/20 0.37
▸ SENP8 Q96LD8 1/20 0.37

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
Biphenyl SCHEMBL7487905 0.85 ALDH1A1 (0.60) ALDH1A1HSD17B10BCL2L1MAPK1TDP1
Biphenyl SCHEMBL332486 0.85 ALDH1A1 (0.60) ALDH1A1HSD17B10BCL2L1MAPK1TDP1
Isothiocyanate SCHEMBL28886232 0.85 RAB9A (0.40) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
SCHEMBL21447 0.82 ALDH1A1 (0.61) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
Benzene SCHEMBL28035419 0.82 ALDH1A1 (0.61) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
SCHEMBL2361430 0.82 ALDH1A1 (0.61) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
SCHEMBL30356281 0.81 PTGS2 (0.45) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
SCHEMBL27566060 0.79 PTGS2 (0.48) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
SCHEMBL13387362 0.78 ALDH1A1 (0.58) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6
Water SCHEMBL9138909 0.78 ALDH1A1 (0.58) ALDH1A1HSD17B10HPGDBCL2L1CYP2A6

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-115895677-A Wide-nematic-phase-temperature high-birefringence liquid crystal material and preparation method and application thereof 中国科学院长春光学精密机械与物理研究所 2023-04-04 — — CN claimed
CN-115895677-B High-birefringence liquid crystal material with wide nematic phase temperature and preparation method and application thereof 中国科学院长春光学精密机械与物理研究所 2024-05-17 — — CN disclosed
CN-117535059-A dl- (±) -beta-methyl amyl terphenyl liquid crystal composition and application thereof 武汉轻工大学 2024-02-09 — — CN disclosed
CN-117510315-A dl- (±) -beta-methyl amyl terphenyl liquid crystal compound, preparation method and application thereof 武汉轻工大学 2024-02-06 — — CN disclosed
CN-115322352-B Preparation and application of liquid crystal polymer based on 6-hydroxy-2-naphthoic acid derivative 浙江羲和新材料科技有限公司 2023-08-25 — — CN disclosed
CN-113528149-B Liquid crystal compound, composition thereof and high-frequency component comprising liquid crystal compound 西安近代化学研究所 2023-08-11 — — CN disclosed
CN-115895677-A Wide-nematic-phase-temperature high-birefringence liquid crystal material and preparation method and application thereof 中国科学院长春光学精密机械与物理研究所 2023-04-04 — — CN disclosed
CN-115895677-A Wide-nematic-phase-temperature high-birefringence liquid crystal material and preparation method and application thereof 中国科学院长春光学精密机械与物理研究所 2023-04-04 — — CN disclosed
CN-115322352-A Preparation and application of liquid crystal polymer based on 6-hydroxy-2-naphthoic acid derivative 武汉科技大学 2022-11-11 — — CN disclosed