SCHEMBL4816280

SCHEMBL4816280

Cc1ccc(C(=O)OC(C)(C)C)cc1F

nearest known ligand 0.53

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
HDAC1 Q13547 1/20 0.53
HDAC6 Q9UBN7 1/20 0.53
GABRA1 P14867 2/20 0.44
GABRG2 P18507 2/20 0.44
GABRB3 P28472 2/20 0.44
GABRA3 P34903 2/20 0.44
GABRA2 P47869 2/20 0.44
HTR7 P34969 1/20 0.44
NOTUM Q6P988 1/20 0.43
CA12 O43570 1/20 0.43
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
CA9 Q16790 1/20 0.43
CA14 Q9ULX7 1/20 0.43
KCNQ3 O43525 2/20 0.41
KCNQ2 O43526 2/20 0.41
KCNE1 P15382 2/20 0.41
KCNQ1 P51787 2/20 0.41
KCNQ5 Q9NR82 1/20 0.41
MTOR P42345 1/20 0.40

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
SCHEMBL4024106 0.86 HTR7 (0.46) HDAC1HDAC6GABRA1GABRG2GABRB3
SCHEMBL4208340 0.86 CES2 (0.53) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL30208191 0.86 CES2 (0.53) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL13948752 0.84 GABRA1 (0.48) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL31587898 0.83 CA12 (0.46) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL29388368 0.81 CA12 (0.45) HDAC1HDAC6GABRA1GABRG2GABRB3
SCHEMBL17864531 0.81 CA12 (0.45) HDAC1HDAC6GABRA1GABRG2GABRB3
SCHEMBL29157367 0.81 GABRA1 (0.43) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL355461 0.81 HDAC1 (0.51) HDAC1HDAC6GABRA1GABRG2GABRB3
SCHEMBL27903519 0.81 GABRA1 (0.43) GABRA1GABRG2GABRB3GABRA3GABRA2

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
US-12018012-B2 Aryl cyclopropyl-amino-isoquinolinyl amide compounds AERIE PHARMACEUTICALS, INC. (US) 2024-06-25 US disclosed
US-20230202989-A1 COMPOUNDS JANSSEN PHARMACEUTICA NV (BE) 2023-06-29 US disclosed
US-20230130470-A1 ARYL CYCLOPROPYL-AMINO-ISOQUINOLINYL AMIDE COMPOUNDS ALCON INC. (CH) 2023-04-27 US disclosed
US-11312700-B2 Aryl cyclopropyl-amino-isoquinolinyl amide compounds AERIE PHARMACEUTICALS, INC. (US) 2022-04-26 US disclosed
US-20210002253-A1 ARYL CYCLOPROPYL-AMINO-ISOQUINOLINYL AMIDE COMPOUNDS ALCON INC. (CH) 2021-01-07 US disclosed
EP-2586772-A1 ISOQUINOLINE DERIVATIVE Taisho Pharmaceutical Co., Ltd. (JP) 2013-05-01 EP disclosed
US-20130096310-A1 ISOQUINOLINE DERIVATIVE TAISHO PHARMACEUTICAL CO., LTD. (JP) 2013-04-18 US disclosed
US-7417063-B2 Bicyclic heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
US-20050228000-A1 of the coagulation cascade or contact activation system: thrombin, factor Xa, factor XIa, factor IXa, factor VIIa or plasma kallikrein; e.g. -(6-carbamimidoyl-1H-indol-3-ylmethyl)-4-methoxy-biphenyl-2-carboxylic acid; anticoagulant, antiinflammatory agent BRISTOL-MYERS SQUIBB COMPANY 2005-10-13 US 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 (7 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-20230202989-A1 COMPOUNDS NLRP3, NLRP1, IL1B HDAC1 688/4885HDAC6 2278/4885GABRA1 3362/4885
US-20130096310-A1 ISOQUINOLINE DERIVATIVE NR1H2, NR3C2, HRH1 HDAC1 361/4885HDAC6 546/4885GABRA1 1877/4885
US-20210002253-A1 ARYL CYCLOPROPYL-AMINO-ISOQUINOLINYL AMIDE COMPOUNDS UACA, HRAS, MYLK HDAC1 671/4885HDAC6 899/4885GABRA1 3654/4885
US-20050228000-A1 of the coagulation cascade or contact activation system: thrombin, factor Xa, factor XIa, factor IXa, factor VIIa or plasma kallikrein; e.g. -(6-carbamimidoyl-1H-indol-3-ylmethyl)-4-methoxy-biphenyl-2-carboxylic acid; anticoagulant, antiinflammatory agent F12, F11, F2 HDAC1 1133/4885HDAC6 3538/4885GABRA1 1973/4885
US-12018012-B2 Aryl cyclopropyl-amino-isoquinolinyl amide compounds UACA, HRAS, MYLK HDAC1 671/4885HDAC6 899/4885GABRA1 3654/4885
US-11312700-B2 Aryl cyclopropyl-amino-isoquinolinyl amide compounds UACA, HRAS, MYLK HDAC1 671/4885HDAC6 899/4885GABRA1 3654/4885
US-20230130470-A1 ARYL CYCLOPROPYL-AMINO-ISOQUINOLINYL AMIDE COMPOUNDS UACA, HRAS, MYLK HDAC1 671/4885HDAC6 899/4885GABRA1 3654/4885

“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.