SCHEMBL2732940

SCHEMBL2732940

Cn1c(C(=O)C(C)(C)C)cc2ccccc21

nearest known ligand 0.67

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
MCL1 Q07820 1/20 0.67
SLC9A1 P19634 1/20 0.56
MAPT P10636 1/20 0.55
MEN1 O00255 1/20 0.52
NPC1 O15118 1/20 0.52
RAB9A P51151 1/20 0.52
KMT2A Q03164 1/20 0.52
DAO P14920 2/20 0.49
IDO1 P14902 1/20 0.48
PHGDH O43175 1/20 0.46

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
SCHEMBL16599480 0.82 MCL1 (0.76) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL117186 0.80 MCL1 (1.00) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL401039 0.80 MCL1 (0.73) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL5509362 0.80 CLK1 (0.58) MCL1MEN1KMT2A
SCHEMBL12868305 0.80 THRB (0.58) MCL1MAPTMEN1KMT2A
SCHEMBL24198804 0.79 RXFP1 (0.59) MCL1MEN1KMT2APHGDH
SCHEMBL17995256 0.79 MCL1 (0.61) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL2323444 0.79 MCL1 (0.71) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL5748064 0.79 MCL1 (0.71) MCL1SLC9A1MAPTMEN1NPC1
SCHEMBL2322980 0.79 MCL1 (0.71) MCL1SLC9A1MAPTMEN1NPC1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-11731967-B2 Inhibitors of TRIM33 and methods of use DANA-FARBER CANCER INSTITUTE, INC. (US) 2023-08-22 US disclosed
US-11225505-B2 Antimicrobial polymyxin derivative compounds MONASH UNIVERSITY (AU) 2022-01-18 US disclosed
US-10611776-B2 Spiroheptane salicylamides and related compounds as inhibitors of rock BRISTOL-MYERS SQUIBB COMPANY (US) 2020-04-07 US disclosed
US-10196354-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2019-02-05 US disclosed
US-20190016735-A1 SPIROHEPTANE SALICYLAMIDES AND RELATED COMPOUNDS AS INHIBITORS OF ROCK BRISTOL MYERS SQUIBB CO (US) 2019-01-17 US disclosed
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2018-01-25 US disclosed
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2018-01-25 US disclosed
US-9745265-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2017-08-29 US disclosed
US-9745265-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof MERCK SHARP & DOHME CORP. (US) 2017-08-29 US disclosed
US-20160271270-A1 BIFUNCTIONAL CYTOTOXIC AGENTS CONTAINING THE CTI PHARMACOPHORE PFIZER INC. (US) 2016-09-22 US disclosed
US-20150218096-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF MERCK SHARP & DOHME LLC 2015-08-06 US disclosed
US-20150209445-A1 BIFUNCTIONAL CYTOTOXIC AGENTS PFIZER INC. 2015-07-30 US disclosed
WO-2012051708-A1 ANTI-BACTERIAL PYRUVATE KINASE MODULATOR COMPOUNDS, COMPOSITIONS, USES, AND METHODS THE UNIVERSITY OF BRITISH COLUMBIA (CA) 2012-04-26 WO disclosed
US-8093427-B2 Construction and screening of solution-phase derived library of fenbufen and ethacrynic acid NATIONAL TSING HUA UNIVERSITY (TW) 2012-01-10 US disclosed
US-20110306668-A1 CONSTRUCTION AND SCREENING OF SOLUTION-PHASE DERIVED LIBRARY OF FENBUFEN AND ETHACRYNIC ACID NATIONAL TSING HUA UNIVERSITY (TW) 2011-12-15 US disclosed
US-20090203663-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2009-08-13 US disclosed
US-20090137601-A1 L-Phenylalanine Derivatives ASTRAZENECA AB (SE) 2009-05-28 US disclosed
US-20090111828-A1 L-ALANINE DERIVATIVES ASTRAZENECA AB 2009-04-30 US disclosed
WO-2007091046-A1 CHEMICAL COMPOUNDS ASTRAZENECA AB (SE) 2007-08-16 WO disclosed
US-7199265-B2 Thyroid receptor ligands, pharmaceutical compositions comprising them and their use in the treatment of disorders influenced by thyroid hormones KARO BIO AB (SE) 2007-04-03 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 (13 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-11731967-B2 Inhibitors of TRIM33 and methods of use TRIM33, TRIM28, TRIM4 MCL1 857/4885SLC9A1 4740/4885MAPT 1086/4885
US-20150209445-A1 BIFUNCTIONAL CYTOTOXIC AGENTS PAICS, CYTH3, CYTH2 MCL1 4/4885SLC9A1 4321/4885MAPT 2924/4885
US-11225505-B2 Antimicrobial polymyxin derivative compounds VIP, PNKP, PEPD MCL1 369/4885SLC9A1 2663/4885MAPT 4514/4885
US-20090203663-A1 CHEMICAL COMPOUNDS ITGB5, ITGB1, ITGA2B MCL1 461/4885SLC9A1 2097/4885MAPT 3105/4885
US-20160271270-A1 BIFUNCTIONAL CYTOTOXIC AGENTS CONTAINING THE CTI PHARMACOPHORE CCNI, TTI1, TTI2 MCL1 130/4885SLC9A1 2009/4885MAPT 2097/4885
US-20090111828-A1 L-ALANINE DERIVATIVES ITGA2B, ITGB1, ITGB5 MCL1 1868/4885SLC9A1 1038/4885MAPT 3535/4885
US-20190016735-A1 SPIROHEPTANE SALICYLAMIDES AND RELATED COMPOUNDS AS INHIBITORS OF ROCK ROCK1, MYLK, RHOA MCL1 3096/4885SLC9A1 294/4885MAPT 291/4885
US-10611776-B2 Spiroheptane salicylamides and related compounds as inhibitors of rock ROCK1, MYLK, RHOA MCL1 3096/4885SLC9A1 294/4885MAPT 291/4885
US-10196354-B2 4-heteroaryl substituted benzoic acid compounds as RORgammaT inhibitors and uses thereof RORB, RORA, RORC MCL1 2603/4885SLC9A1 3394/4885MAPT 903/4885
US-20110306668-A1 CONSTRUCTION AND SCREENING OF SOLUTION-PHASE DERIVED LIBRARY OF FENBUFEN AND ETHACRYNIC ACID CYP4F2, ACR, CYP4F3 MCL1 690/4885SLC9A1 4825/4885MAPT 3769/4885
US-20180022701-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF RORB, RORA, RORC MCL1 2603/4885SLC9A1 3394/4885MAPT 903/4885
US-20090137601-A1 L-Phenylalanine Derivatives ITGB5, ITGB1, ITGA2B MCL1 1758/4885SLC9A1 3275/4885MAPT 2795/4885
US-20150218096-A1 4-HETEROARYL SUBSTITUTED BENZOIC ACID COMPOUNDS AS RORgammaT INHIBITORS AND USES THEREOF RORB, RORA, RORC MCL1 2603/4885SLC9A1 3394/4885MAPT 903/4885

“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.