Isothiocyanate

Isothiocyanate

SCHEMBL28199826

Cc1cccc(C(C)(C)c2ccccc2)c1C.N=C=S

nearest known ligand 0.35

Full drug profile on Sugi Atlas →

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ESR1 P03372 3/20 0.35
ESR2 Q92731 3/20 0.35
ALDH1A1 P00352 1/20 0.35
CYP3A4 P08684 1/20 0.35
TRPA1 O75762 1/20 0.34
ATM Q13315 1/20 0.34
GABRA1 P14867 1/20 0.34
GABRB2 P47870 1/20 0.34
KIF11 P52732 1/20 0.33
CNR1 P21554 2/20 0.32
CNR2 P34972 2/20 0.32
MAPK1 P28482 1/20 0.31
KCNN4 O15554 1/20 0.30
CYP2C19 P33261 1/20 0.30
HIF1A Q16665 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
SCHEMBL27996854 0.90 ESR1 (0.35) ESR1ESR2ALDH1A1CYP3A4TRPA1
SCHEMBL3740131 0.89 ESR1 (0.42) ESR1ESR2ALDH1A1CYP3A4TRPA1
SCHEMBL9421204 0.76 ESR1 (0.46) ESR1ESR2ALDH1A1CYP3A4GABRA1
SCHEMBL9242980 0.75 LTA4H (0.40) ESR1ESR2ALDH1A1CYP3A4MAPK1
SCHEMBL9065287 0.75 TRPA1 (0.50) ALDH1A1TRPA1ATMGABRA1GABRB2
SCHEMBL28289641 0.75 TRPA1 (0.39) ESR1ESR2ALDH1A1CYP3A4TRPA1
SCHEMBL7570118 0.75 TRPA1 (0.59) ESR1ESR2ALDH1A1CYP3A4TRPA1
SCHEMBL5598485 0.74 ESR1 (0.44) ESR1ESR2ALDH1A1CYP3A4TRPA1
Isothiocyanate SCHEMBL330985 0.73 TRPA1 (0.46) ALDH1A1TRPA1ATM
SCHEMBL31140137 0.73 TRPA1 (0.45) ESR1ESR2ALDH1A1CYP3A4TRPA1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-113929866-B Modified resin and resin composition 旭化成株式会社 2023-07-07 CN disclosed
CN-111205424-B Modified resin and resin composition 旭化成株式会社 2022-04-08 CN disclosed
CN-113929866-A Modified resin and resin composition 旭化成株式会社 2022-01-14 CN disclosed
CN-107629183-B Modified resin and resin composition 旭化成株式会社 2021-01-05 CN disclosed
CN-111205424-A Modified resin and resin composition 旭化成株式会社 2020-05-29 CN disclosed
CN-105358602-B modified resin and resin composition 旭化成株式会社 2018-12-04 CN disclosed
CN-107629183-A Modified resin and resin combination 旭化成株式会社 2018-01-26 CN disclosed