Isothiocyanate

Isothiocyanate

SCHEMBL6154161

Fc1ccccc1Cl.N=C=S

nearest known ligand 0.41

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TSHR P16473 2/20 0.41
LMNA P02545 1/20 0.41
TAAR1 Q96RJ0 1/20 0.38
GAA P10253 2/20 0.35
CYP1A2 P05177 2/20 0.34
CYP2C9 P11712 2/20 0.34
CYP2C19 P33261 2/20 0.34
HTT P42858 2/20 0.34
BACE1 P56817 1/20 0.34
PLA2G1B P04054 1/20 0.34
CYP3A4 P08684 1/20 0.34
CYP2D6 P10635 1/20 0.34
ATG4B Q9Y4P1 1/20 0.34
MEN1 O00255 1/20 0.34
KMT2A Q03164 1/20 0.34
NFE2L2 Q16236 4/20 0.33
ALDH1A1 P00352 1/20 0.33
ACHE P22303 1/20 0.33
ATM Q13315 1/20 0.33
NPSR1 Q6W5P4 1/20 0.33

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
SCHEMBL27692834 0.86 LMNA (0.41) TSHRLMNATAAR1GAACYP1A2
SCHEMBL168042 0.84
SCHEMBL29591443 0.84
SCHEMBL27494427 0.82 TSHR (0.47) TSHRLMNATAAR1GAACYP1A2
Hydrogen Sulfide SCHEMBL28293696 0.82
Fluoride SCHEMBL19837704 0.82 TSHR (0.53) TSHRLMNATAAR1GAACYP1A2
Isothiocyanate SCHEMBL27717579 0.82 ACHE (0.41) TAAR1NFE2L2ALDH1A1ACHE
Bromide SCHEMBL15754374 0.82
Fluoride SCHEMBL8966802 0.82 TSHR (0.53) TSHRLMNATAAR1GAACYP1A2
Phosphine SCHEMBL17580267 0.82

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
CN-113185533-B Synthesis method of prifloxacin key intermediate 浙江工业大学 2023-12-05 CN disclosed
CN-113185533-A Synthetic method of key intermediate of Prifloxacin 浙江工业大学 2021-07-30 CN disclosed
CN-104710355-A Preparation method and application of diphenyl thiourea compound containing niacinamide building blocks and salt of diphenyl thiourea compound UNIV YANTAI 2015-06-17 CN disclosed
US-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases METABASIS THERAPEUTICS, INC. 2005-03-24 US disclosed
EP-1446110-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES Structural Bioinformatics Inc. (US) 2004-08-18 EP disclosed
WO-2003032916-A2 ORGANOSULFUR INHIBITORS OF TYROSINE PHOSPHATASES STRUCTURAL BIOINFORMATICS INC. (US) 2003-04-24 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 (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-20050065118-A1 Organosulfur inhibitors of tyrosine phosphatases PTPRS, PTPRJ, PTPRCAP TSHR 1917/4885LMNA 4884/4885TAAR1 2141/4885

“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.