Isothiocyanate

Isothiocyanate

SCHEMBL2490540

COC(=O)[C@@H](N)CC(C)C.N=C=S

nearest known ligand 0.45

Full drug profile on Sugi Atlas →

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
SLC7A5 Q01650 1/20 0.45
ANPEP P15144 3/20 0.42
RNPEP Q9H4A4 2/20 0.42
DNPEP Q9ULA0 1/20 0.42
MME P08473 2/20 0.38
SLC1A3 P43003 1/20 0.36
SLC1A2 P43004 1/20 0.36
CA14 Q9ULX7 1/20 0.34
FOLH1 Q04609 1/20 0.34
TAS1R3 Q7RTX0 1/20 0.33
TAS1R1 Q7RTX1 1/20 0.33
LARS1 Q9P2J5 1/20 0.33
SMN1; SMN2 Q16637 1/20 0.32
BIRC2 Q13490 1/20 0.32

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
SCHEMBL28856641 0.91 SLC7A5 (0.47) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL2489676 0.91 SLC7A5 (0.47) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL2491591 0.91 SLC7A5 (0.47) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL196338 0.88 SLC7A5 (0.56) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL76796 0.88 SLC7A5 (0.56) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL700933 0.88 SLC7A5 (0.56) SLC7A5ANPEPRNPEPDNPEPMME
SCHEMBL29783468 0.88 SLC7A5 (0.56) SLC7A5ANPEPRNPEPDNPEPMME
Hydrochloric Acid SCHEMBL76795 0.86 SLC7A5 (0.54) SLC7A5ANPEPRNPEPDNPEPMME
Hydrochloric Acid SCHEMBL355415 0.86 SLC7A5 (0.54) SLC7A5ANPEPRNPEPDNPEPMME
Hydrochloric Acid SCHEMBL353346 0.86 SLC7A5 (0.54) SLC7A5ANPEPRNPEPDNPEPMME

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2014291-B1 Piperazinone compounds as anti-tumor and anti-cancer agents UNIV YALE (US) 2011-10-26 EP disclosed
US-7763620-B2 Piperazinone compounds as anti-tumor and anti-cancer agents and methods of treatment YALE UNIVERSITY (US) 2010-07-27 US disclosed
EP-1427418-B1 PIPERAZINONE COMPOUNDS AS ANTI-TUMOR AND ANTI-CANCER AGENTS UNIV YALE (US) 2009-11-11 EP disclosed
EP-2014291-A2 Piperazinone compounds as anti-tumor and anti-cancer agents and methods of treatment YALE UNIVERSITY (US) 2009-01-14 EP disclosed
US-20080221123-A1 Piperazinone Compounds as Anti-Tumor and Anti-Cancer Agents and Methods of Treatment YALE UNIVERSITY 2008-09-11 US disclosed
EP-1427418-A4 PIPERAZINONE COMPOUNDS AS ANTI-TUMOR AND ANTI-CANCER AGENTS AND METHODS OF TREATMENT UNIV YALE (US) 2004-11-17 EP disclosed
EP-1427418-A2 PIPERAZINONE COMPOUNDS AS ANTI-TUMOR AND ANTI-CANCER AGENTS AND METHODS OF TREATMENT YALE UNIVERSITY (US) 2004-06-16 EP disclosed
WO-2003017939-A2 PIPERAZINONE COMPOUNDS AS ANTI-TUMOR AND ANTI-CANCER AGENTS AND METHODS OF TREATMENT YALE UNIVERSITY (US) 2003-03-06 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-20080221123-A1 Piperazinone Compounds as Anti-Tumor and Anti-Cancer Agents and Methods of Treatment EP300, HDAC5, VHL SLC7A5 4513/4885ANPEP 2132/4885RNPEP 3928/4885

“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.