SCHEMBL21386579

SCHEMBL21386579

CC[C@@H](C)COc1ccc(-c2ccc(C#N)cc2)cc1

nearest known ligand 0.57

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
MMP2 P08253 7/20 0.57
MMP3 P08254 4/20 0.57
ALDH1A1 P00352 3/20 0.56
HPGD P15428 2/20 0.56
KDM4E B2RXH2 3/20 0.46
FFAR1 O14842 1/20 0.44
MAPK1 P28482 1/20 0.44
SMN1; SMN2 Q16637 1/20 0.44
HSD17B10 Q99714 1/20 0.44
HRH3 Q9Y5N1 6/20 0.43
HRH2 P25021 4/20 0.43
HRH1 P35367 4/20 0.43
MMP1 P03956 1/20 0.43
MMP9 P14780 1/20 0.43
MMP13 P45452 1/20 0.43

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
SCHEMBL91873 1.00 MMP2 (0.57) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL9146899 1.00 MMP2 (0.57) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL18979622 0.95 MMP2 (0.50) MMP2MMP3ALDH1A1HPGDFFAR1
SCHEMBL13384911 0.90 MMP2 (0.49) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL10705801 0.88 FFAR1 (0.53) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL10705795 0.88 FFAR1 (0.53) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL14601374 0.87 ALDH1A1 (0.57) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL13384899 0.87 MMP2 (0.55) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL13384909 0.87 MMP2 (0.55) MMP2MMP3ALDH1A1HPGDKDM4E
SCHEMBL3274920 0.85 MMP2 (0.59) MMP2MMP3ALDH1A1HPGDKDM4E

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 31 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20240072425-A1 AROMATIC ISOTHIOCYANATES MERCK PATENT GMBH (DE) 2024-02-29 US disclosed
US-20240072425-A1 AROMATIC ISOTHIOCYANATES MERCK PATENT GMBH (DE) 2024-02-29 US disclosed
US-11834599-B2 Aromatic isothiocyanates MERCK PATENT GMBH (DE) 2023-12-05 US disclosed
US-11834599-B2 Aromatic isothiocyanates MERCK PATENT GMBH (DE) 2023-12-05 US disclosed
US-20230313043-A1 OPTICAL COMPONENT MERCK PATENT GMBH (DE) 2023-10-05 US disclosed
US-20230313043-A1 OPTICAL COMPONENT MERCK PATENT GMBH (DE) 2023-10-05 US disclosed
US-11739265-B2 Aromatic isothiocyanates MERCK PATENT GMBH (DE) 2023-08-29 US disclosed
US-11739265-B2 Aromatic isothiocyanates MERCK PATENT GMBH (DE) 2023-08-29 US disclosed
EP-3739020-B1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2023-08-23 EP disclosed
US-20230025385-A1 FLUORINATED AROMATIC COMPOUNDS MERCK PATENT GMBH (DE) 2023-01-26 US disclosed
EP-3739020-A1 LIQUID-CRYSTALLINE MEDIUM Merck Patent GmbH (DE) 2020-11-18 EP disclosed
US-20200347301-A1 Isothiocyanato-tolanes MERCK PATENT GMBH (DE) 2020-11-05 US disclosed
EP-3733816-A1 ISOTHIOCYANATO-TOLANES Merck Patent GmbH (DE) 2020-11-04 EP disclosed
EP-3543313-B1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2020-10-07 EP disclosed
EP-3543314-B1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2020-09-09 EP disclosed
US-20190352564-A1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2019-11-21 US disclosed
US-20190292460-A1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2019-09-26 US disclosed
US-20190292458-A1 LIQUID-CRYSTALLINE MEDIUM MERCK PATENT GMBH (DE) 2019-09-26 US disclosed
EP-3543313-A1 LIQUID-CRYSTALLINE MEDIUM Merck Patent GmbH (DE) 2019-09-25 EP disclosed
EP-3543314-A1 LIQUID-CRYSTALLINE MEDIUM Merck Patent GmbH (DE) 2019-09-25 EP 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 (3 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-20240072425-A1 AROMATIC ISOTHIOCYANATES TRPA1, TRPC1, CRY1 MMP2 4320/4885MMP3 3863/4885ALDH1A1 1864/4885
US-20230025385-A1 FLUORINATED AROMATIC COMPOUNDS TRPA1, FOXM1, AFF1 MMP2 4149/4885MMP3 4411/4885ALDH1A1 1136/4885
US-11739265-B2 Aromatic isothiocyanates TRPA1, CRY1, FOXM1 MMP2 4057/4885MMP3 4369/4885ALDH1A1 1554/4885

“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.