lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: DUMNPWUYTVMDHZ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 21106.1 nM (pChEMBL 4.679999828338623)
Descriptors: MW 516.96, ALogP 4.2, HBA 6, HBD 2, PSA 122.24, QED 0.5
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(C)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: UTGGWMLVIDMAFC-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 35880.4 nM (pChEMBL 4.449999809265137)
Descriptors: MW 502.93, ALogP 4.15, HBA 6, HBD 2, PSA 122.24, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1COc2c(Cl)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: IZXABXANFFWWHS-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.35, ALogP 4.5, HBA 6, HBD 2, PSA 122.24, QED 0.49
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c1cc(C(=O)Nc1ccc(C(=O)O)cc1)cc2C(F)(F)F
InChIKey: ZJXIUZJUNQDBEH-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 570.93, ALogP 4.91, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)c1c[nH]c2ccc(C(=O)Nc3ccc(C(=O)O)cc3)cc12
InChIKey: XGTMLPBKDAIIPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 527.9 nM (pChEMBL 6.28000020980835)
Descriptors: MW 484.92, ALogP 4.61, HBA 5, HBD 3, PSA 125.56, QED 0.37
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)C(C)C
InChIKey: MMMSXTVXTCTYFJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 820.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 568.03, ALogP 4.02, HBA 9, HBD 2, PSA 144.36, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)C(C)C
InChIKey: FALQUDWKWKZHAU-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 5284.4 nM (pChEMBL 5.28000020980835)
Descriptors: MW 550.98, ALogP 3.21, HBA 9, HBD 2, PSA 149.29, QED 0.41
Compound (SMILES): COCCN(c1cc(C(=O)Nc2nc(CC(=O)O)cs2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: QTBVVUAOGRCMSF-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 3560.2 nM (pChEMBL 5.449999809265137)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccc(CC(=O)O)cc2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: UKWDSNFMJREWDD-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 1527.8 nM (pChEMBL 5.820000171661377)
Descriptors: MW 577.01, ALogP 3.8, HBA 8, HBD 2, PSA 140.7, QED 0.35
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: YLGDWVSYXDXFHA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 914.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 584.03, ALogP 3.25, HBA 10, HBD 2, PSA 153.59, QED 0.34
Compound (SMILES): COCCN(c1cc(C(=O)Nc2ccn(CC(=O)O)n2)cc2c1OCO2)S(=O)(=O)c1cc(Cl)ccc1OC
InChIKey: GNPKZOTUCPEPPN-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 5315.5 nM (pChEMBL 5.269999980926514)
Descriptors: MW 566.98, ALogP 2.45, HBA 10, HBD 2, PSA 158.52, QED 0.35
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ncc(CC(=O)O)s3)cc21
InChIKey: JGVWZJOQOPDRQW-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 685.5 nM (pChEMBL 6.159999847412109)
Descriptors: MW 558.42, ALogP 3.93, HBA 8, HBD 2, PSA 135.13, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(Cl)cc(C(=O)Nc3ccn(CC(=O)O)n3)cc21
InChIKey: PGHQMDYPFUUHMA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 5649.2 nM (pChEMBL 5.25)
Descriptors: MW 541.37, ALogP 3.12, HBA 8, HBD 2, PSA 140.06, QED 0.47
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)O)c1cc(C(=O)Nc2ccccc2)cc2c1OCO2
InChIKey: DLIOZUIOLXTFCA-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 = 2808 nM (pChEMBL 5.550000190734863)
Descriptors: MW 532.96, ALogP 4, HBA 7, HBD 2, PSA 131.47, QED 0.42
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCOc2c(C(F)F)cc(C(=O)Nc3ccc(C(=O)O)cc3)cc21
InChIKey: FMENXAWIYWJKRI-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 1, muscle isoform
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.94, ALogP 4.82, HBA 6, HBD 2, PSA 122.24, QED 0.43
Compound (SMILES): CCCC[N+]1(CCCC(=O)c2ccc(F)cc2)CCC(O)(c2ccc(Cl)cc2)CC1.[I-]
InChIKey: JZOLZUFLPKVJDH-UHFFFAOYSA-M
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in rat ventricular myocytes
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.99, ALogP 5.74, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)[C@@H](C)N.O=C(O)C(O)C(O)C(=O)O
InChIKey: UKFWRCBTXJZERY-PKLMIRHRSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 311.43, ALogP 3.01, HBA 3, HBD 1, PSA 59.22, QED 0.89
Compound (SMILES): CC1=C(C(=O)OCCCCCCCCCC[N+](C)(C)C)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1
InChIKey: MPZILEAILJCTEU-UHFFFAOYSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of L-type calcium channel measured using 2-electrode voltage-clamp in Chinese hamster ovary cells heterologically expressing alpha-1C subunit
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 555.74, ALogP 5.78, HBA 8, HBD 1, PSA 103.55, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(C)c3cc(Cl)ccc32)cc1NC1CCN(C)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: WNJHNFPCLVLFKX-LREBCSMRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 5 mins by LC-MS/MS analysis in presence of NADPH
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.98, ALogP 3.75, HBA 7, HBD 1, PSA 76.46, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCOCC6)o5)cc34)cc2Cl)c1
InChIKey: SQENCHCSNKEQSX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 545.01, ALogP 6.84, HBA 7, HBD 1, PSA 72.65, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: UQRTUYWLPSSBEX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 558.06, ALogP 6.75, HBA 7, HBD 1, PSA 66.66, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)O)cc1.Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccc(CN6CCNCC6)o5)cc34)cc2Cl)c1
InChIKey: ZRMIQBVDYWNFQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 544.03, ALogP 6.41, HBA 7, HBD 2, PSA 75.45, QED 0.23
Compound (SMILES): CCOC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LJOFBQMNYZZNDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 616.09, ALogP 7.28, HBA 8, HBD 1, PSA 92.96, QED 0.18
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: FENVNZPHZADPEA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 622.12, ALogP 6.08, HBA 8, HBD 1, PSA 100.8, QED 0.21
Compound (SMILES): CC(=O)N1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ANZYWSJBWOVPCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 586.07, ALogP 6.67, HBA 7, HBD 1, PSA 83.73, QED 0.22
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: ZFVKZWKTXFUYKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly-(Glu4-Tyr) as substrate after 1 hr by ELISA-based spectrophotometry
Measurement: IC50 = 232.4 nM (pChEMBL 6.630000114440918)
Descriptors: MW 572.04, ALogP 6.39, HBA 7, HBD 1, PSA 83.73, QED 0.24
Compound (SMILES): Br.Br.N=C1SCCN1Cc1ccncc1
InChIKey: BXSANUIISMCLBW-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 6900 nM (pChEMBL 5.160999774932861)
Descriptors: MW 193.28, ALogP 1.57, HBA 3, HBD 1, PSA 39.98, QED 0.77
Compound (SMILES): CN1CCS/C1=N\CC/N=C1\SCCN1C.Cl.Cl
InChIKey: PQXBPKADTNJFDE-OPIPZQGHSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O95050
Assay: Inhibition of human lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 > 75100 nM (pChEMBL 4.124000072479248)
Descriptors: MW 258.42, ALogP 1.06, HBA 4, HBD 0, PSA 31.2, QED 0.71
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChIKey: OAUUYDZHCOULIO-BTJKTKAUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.92, ALogP 3.35, HBA 5, HBD 2, PSA 78.82, QED 0.51
Compound (SMILES): CC(=O)NCCC(=O)NCc1cccnc1-n1cnc2ccccc21
InChIKey: JDDIXTZHTLHGJW-UHFFFAOYSA-N
Target: Chromo domain-containing protein 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32657
Assay: ScCHD-1 Enzyme Inhibition Assay
Measurement: IC50 > 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 337.38, ALogP 1.56, HBA 5, HBD 2, PSA 88.91, QED 0.71
Compound (SMILES): Cc1nc2c(Nc3cccc(C#N)c3)nc(N)nc2n1C
InChIKey: RAHTVZVYAAKMEM-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.31, ALogP 1.87, HBA 7, HBD 2, PSA 105.44, QED 0.74
Compound (SMILES): CCc1c(C(=O)NCC2CCS(=O)(=O)C2)cnn1-c1ccc(C)cc1
InChIKey: YXMHCLYTZNISTL-UHFFFAOYSA-N
Target: Protein translocase subunit SecA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P10408
Assay: Assay to Identify E. coli SecA ATPase Inhibitors
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 361.47, ALogP 1.91, HBA 5, HBD 1, PSA 81.06, QED 0.88
Compound (SMILES): COCCCN(Cc1ccccn1)S(=O)(=O)N(C)C
InChIKey: LASHEXYOEOEGMU-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 287.39, ALogP 0.73, HBA 4, HBD 0, PSA 62.74, QED 0.66
Compound (SMILES): c1ncc2c(n1)CN(CC1CCCCO1)CC2
InChIKey: QLVPAQIOBRANAC-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 = 32706.04 nM (pChEMBL 4.489999771118164)
Descriptors: MW 233.31, ALogP 1.4, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): O=C(Nc1ccc(F)c(Br)c1)N1CCCC1
InChIKey: MTEZCAGMDIZOMX-UHFFFAOYSA-N
Target: Proteasome subunit beta (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: O96673
Assay: Trypanosoma cruzi proteasome chymotrypsin-like activity (TcProtChymo) assay.
Measurement: IC50 = 11377.9 nM (pChEMBL 4.940000057220459)
Descriptors: MW 287.13, ALogP 3.22, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): c1ccc(CCCN2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1
InChIKey: IYNNDDMHNSLUNS-IBGZPJMESA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.44, ALogP 4.16, HBA 4, HBD 0, PSA 42.16, QED 0.68
Compound (SMILES): CN1CCOC[C@H]1c1nc(-c2ccc(F)cc2F)c[nH]1
InChIKey: TUOVMZWJAJKDBF-ZDUSSCGKSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 279.29, ALogP 2.36, HBA 3, HBD 1, PSA 41.15, QED 0.92
Compound (SMILES): Cn1cncc1-c1nnc([C@H]2CCN(Cc3ncc[nH]3)C2)o1
InChIKey: BBYLXKMGIXPECX-JTQLQIEISA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.34, ALogP 1.18, HBA 7, HBD 1, PSA 88.66, QED 0.78
Compound (SMILES): Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccccc4[nH]3)C2)n1
InChIKey: FZQOHTSWALFBHJ-QAPCUYQASA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 340.4, ALogP 3.01, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(CO[C@H]3CN(c4ccc(C#N)cn4)C[C@H]3F)nc2c1
InChIKey: NVTRMAMBWJAXLX-PBHICJAKSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 = 26629.29 nM (pChEMBL 4.579999923706055)
Descriptors: MW 351.39, ALogP 2.88, HBA 5, HBD 1, PSA 77.83, QED 0.78
Compound (SMILES): COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CN)C=C3C)[nH]c2n1
InChIKey: YORQCXBULZYMJS-KKUMJFAQSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.46, ALogP 3.32, HBA 4, HBD 2, PSA 76.82, QED 0.83
Compound (SMILES): CN(C)c1ccc(-c2nnc([C@H]3CCN(C4CCCCC4)C3)o2)cc1
InChIKey: GQOLTPTZDMIVDF-INIZCTEOSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.47, ALogP 3.92, HBA 5, HBD 0, PSA 45.4, QED 0.84
Compound (SMILES): CC(C)CN1C[C@@H]2OCC(=O)N(c3ccccc3)[C@@H]2C1
InChIKey: XBZFBDHVFRVFSG-CABCVRRESA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.36, ALogP 1.76, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)N3CCOCC3)[C@H]2O)cc1
InChIKey: BEMBLFDSFJBACV-ZACQAIPSSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 365.43, ALogP -0.05, HBA 6, HBD 3, PSA 92.29, QED 0.65
Compound (SMILES): CC(C)(C)CN1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1
InChIKey: PFWHABJQOYVRSR-OAHLLOKOSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 293.46, ALogP 2.79, HBA 2, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CCCOc1cc(C)c2c(c1C)C[C@H]([C@H](C)C(=O)O)CC2
InChIKey: HRQSFRCAQXGIMJ-GXTWGEPZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4- fused PPARgamma LBD (unknown origin) expressed in African green monkey COS7 cells by luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 290.4, ALogP 3.92, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): Cc1noc([C@@H]2C[C@H](NS(=O)(=O)Cc3ccccc3)CN2C)n1
InChIKey: BDVDIQXMNOKMGG-KBPBESRZSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.42, ALogP 1.24, HBA 6, HBD 1, PSA 88.33, QED 0.88
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccccc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: YGKGINZAHYHTNB-JLHYYAGUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 398.41, ALogP 4.85, HBA 4, HBD 2, PSA 87.74, QED 0.37
Compound (SMILES): Cc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIKey: KLBZFFBZZNRWHN-FMIVXFBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 412.44, ALogP 5.16, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): COc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIKey: YSRBGDXECCKJDL-FMIVXFBMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 428.44, ALogP 4.86, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3cccc(OC(F)(F)F)c3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: FILAHCUVFQHVJP-DHZHZOJOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 482.41, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: FTPRLOVFDBHEGL-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.4, ALogP 4.99, HBA 4, HBD 2, PSA 87.74, QED 0.35
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(Cl)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: IDOHOCLPXMRCKY-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 432.86, ALogP 5.51, HBA 4, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(C(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: GVVFYPITZWHERL-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 466.41, ALogP 5.87, HBA 4, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): COc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIKey: QHSSXUGHNFMAEJ-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.44, ALogP 4.86, HBA 5, HBD 2, PSA 96.97, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: HUSDEJUFHSWBRQ-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.41, ALogP 5.75, HBA 5, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3F)c(=O)oc3cc(O)ccc23)cc1
InChIKey: NINKWPYOVNOUIV-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.39, ALogP 5.13, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(F)cc3Cl)c(=O)oc3cc(O)ccc23)cc1
InChIKey: PKTMZEWRRKDVGK-BJMVGYQFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 450.85, ALogP 5.65, HBA 4, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): COc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: NPWWPKYLUJXSNI-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 446.43, ALogP 5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OESYVSZPQCBFQS-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 430.43, ALogP 5.3, HBA 4, HBD 2, PSA 87.74, QED 0.33
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: FNYKNJYIVCTUSQ-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.89, ALogP 5.82, HBA 4, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: ONTJNLUYMAATNS-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: QVBLSFKMAWYOJB-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.4, ALogP 5.38, HBA 4, HBD 2, PSA 87.74, QED 0.34
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: OIMRVAOKBZRYOZ-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 432.4, ALogP 5.5, HBA 5, HBD 2, PSA 96.97, QED 0.32
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: SGOPFRYXITYBBT-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 498.41, ALogP 6.26, HBA 6, HBD 2, PSA 106.2, QED 0.24
Compound (SMILES): Cc1cc(F)ccc1-c1c(Nc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: PYINLMHQIXQJAU-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 431.42, ALogP 5.45, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): Cc1cc(F)ccc1-c1c(N(C)c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIKey: MXKFWFABWNUKCB-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.45, ALogP 5.48, HBA 5, HBD 2, PSA 90.98, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O
InChIKey: GEMJCFOWLWNFJD-RMKNXTFCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 448.42, ALogP 5.44, HBA 4, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c(O)cc2oc1=O
InChIKey: GQAGDVMQHARMBK-RUDMXATFSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 450.39, ALogP 5.64, HBA 5, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)c(F)c2oc1=O
InChIKey: XPSHNFWXFJXFDK-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 450.39, ALogP 5.64, HBA 5, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O
InChIKey: KCFNISAIRYHDET-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12
InChIKey: SAHJLVJUVDVFLR-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1
InChIKey: CPPVQJPXBMAERF-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.41, ALogP 6.05, HBA 4, HBD 1, PSA 76.74, QED 0.28
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(CO)cc2oc1=O
InChIKey: PZZCFMSSLOYEMJ-YRNVUSSQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.46, ALogP 5.09, HBA 4, HBD 2, PSA 87.74, QED 0.32
Compound (SMILES): Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O
InChIKey: WZPKCSRWKGDRJH-IZZDOVSWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 > 2150 nM (pChEMBL 5.668000221252441)
Descriptors: MW 464.44, ALogP 6.53, HBA 3, HBD 1, PSA 67.51, QED 0.26
Compound (SMILES): COc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1
InChIKey: DROWJRJEDYDBRS-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 496.44, ALogP 6.06, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(F)ccc23)cc1
InChIKey: QVVVXUIKYFXLSM-LFYBBSHMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 484.4, ALogP 6.19, HBA 4, HBD 1, PSA 76.74, QED 0.2
Compound (SMILES): Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: GUTYUCQVLRHHTF-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 416.4, ALogP 5.8, HBA 4, HBD 1, PSA 76.74, QED 0.33
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O
InChIKey: BWUMNOKLUCGAHO-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 482.41, ALogP 6.56, HBA 5, HBD 1, PSA 85.97, QED 0.25
Compound (SMILES): NC1(C(=O)O)CC1(F)CP(=O)(O)O
InChIKey: VHMPIZVLCHCGBT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGluR4 expressed in HEK293 cells assessed as induction of inositol phosphate production by HTRF assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 213.1, ALogP -0.94, HBA 3, HBD 4, PSA 120.85, QED 0.45
Compound (SMILES): Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O
InChIKey: VILFKGGUPKYGLM-NYYWCZLTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.42, ALogP 7.49, HBA 5, HBD 1, PSA 85.97, QED 0.15
Compound (SMILES): CCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1
InChIKey: QEZAERDAPVYJNL-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Suppression of ER alpha in human MCF7 cells after 24 hrs by immunostaining analysis
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.46, ALogP 6.96, HBA 6, HBD 1, PSA 95.2, QED 0.2
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cccn4)CC[C@@H]32)C1
InChIKey: KTFRBKXLNKKPEA-DZXZBOGNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 1242 nM (pChEMBL 5.909999847412109)
Descriptors: MW 384.56, ALogP 4.47, HBA 4, HBD 1, PSA 55.12, QED 0.84
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4nccn4)CC[C@@H]32)C1
InChIKey: NNHRCSJWUBQYQV-YHWBJDLNSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 385.55, ALogP 3.87, HBA 5, HBD 1, PSA 68.01, QED 0.86
Compound (SMILES): Cc1ccc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIKey: OYBKZMMJXHMFSZ-LSCFUAHRSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 386.41, ALogP -0.06, HBA 10, HBD 5, PSA 151.57, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(Cl)cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: BTOXVGIGHWWRRK-XNIJJKJLSA-N
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human truncated HSC70 NBD (1 to 381 residues) by SPR analysis
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 406.83, ALogP 0.29, HBA 10, HBD 5, PSA 151.57, QED 0.4
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: PHBHQFDEPQQVCZ-KRWDZBQOSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 368.35, ALogP 4.84, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): CCO[C@@H](CC(=O)O)c1ccc(O[C@@H]2CCc3c2cccc3C(F)(F)F)cc1
InChIKey: YHLQVQKZDZYMIP-MOPGFXCFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium level after 60 mins by FLIPR assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 394.39, ALogP 5.32, HBA 3, HBD 1, PSA 55.76, QED 0.69
Compound (SMILES): CCCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: JLVSSBMNDKOAND-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 367.84, ALogP 4.48, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): COCCOc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: GKLYIDCVESZPKM-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.81, ALogP 3.33, HBA 7, HBD 0, PSA 74.43, QED 0.5
Compound (SMILES): CCCOCc1ccc(Cl)c(-c2nnc3c(C)nc4ccncc4n23)c1
InChIKey: RZXLNOORMKRAIY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.84, ALogP 4.23, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1nc2ccncc2n2c(-c3cc(COCC(F)(F)F)ccc3Cl)nnc12
InChIKey: QOLZGTXIVBMXSC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6-His-tagged human recombinant PDE2A expressed in Sf9 cells using [3H]cGMP incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.78, ALogP 4.38, HBA 6, HBD 0, PSA 65.2, QED 0.5
Compound (SMILES): NC(=O)C1CCCc2c(-c3ccc(Cl)c(Cl)c3)n[nH]c21
InChIKey: OQZPEYDZBJDMCK-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 310.18, ALogP 3.29, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): NC(=O)C1CCCc2c(-c3cc4ccccc4s3)n[nH]c21
InChIKey: YBYRXGAVPYXDGX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 297.38, ALogP 3.2, HBA 3, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): NC(=O)C1CCCc2c(-c3cc4ccccc4o3)n[nH]c21
InChIKey: RUZGSPBQRGHURB-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 281.31, ALogP 2.73, HBA 3, HBD 2, PSA 84.91, QED 0.76
Compound (SMILES): NC(=O)C1CCCc2c(-c3nc4ccccc4s3)n[nH]c21
InChIKey: FSMILAOZICPNNT-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.37, ALogP 2.59, HBA 4, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): Cn1c(-c2n[nH]c3c2CCCC3C(N)=O)cc2ccccc21
InChIKey: ITMLINYVPNYLQU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.36, ALogP 2.47, HBA 3, HBD 2, PSA 76.7, QED 0.76
Compound (SMILES): NC(=O)C1CCCCc2c(-c3ccc(Cl)cc3)n[nH]c21
InChIKey: BQSYWTXJZHPXBD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 289.77, ALogP 3.03, HBA 2, HBD 2, PSA 71.77, QED 0.83
Compound (SMILES): CC1(C)Cc2c(-c3ccc(Cl)cc3)n[nH]c2C(C(N)=O)C1
InChIKey: OKGNIDXKEISJOD-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His-tagged human recombinant SIRT1 expressed in Escherichia coli using Cbz-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 303.79, ALogP 3.27, HBA 2, HBD 2, PSA 71.77, QED 0.89
Compound (SMILES): O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1cccnc1
InChIKey: QKORLSWPVRPZBR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 339.83, ALogP 4.58, HBA 2, HBD 1, PSA 48.99, QED 0.74
Compound (SMILES): COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1
InChIKey: OWHDETKHTAYSHV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.47, ALogP 3.58, HBA 9, HBD 2, PSA 125.3, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
InChIKey: XFSYGJBPBTWLFR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: T1VXA1
Assay: Inhibition of recombinant Schistosoma mansoni sirtuin 2 (21 to 322 residues) expressed in Escherichia coli BL21(DE3) cells using ZMAL as substrate after 1 hr in presence of NAD+ by homogeneous fluorescence based analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.5, ALogP 4.6, HBA 5, HBD 1, PSA 71.26, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(Nc2ncnc3[nH]cnc23)c1
InChIKey: MFWZDNLSTGLUOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.28, ALogP 2.05, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): Cc1[nH]nc(Nc2ccnc3[nH]ccc23)c1C
InChIKey: SUFCXVOCIXGJIT-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human ROCK1
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.27, ALogP 2.65, HBA 3, HBD 3, PSA 69.39, QED 0.63
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1)c1cccs1
InChIKey: ZYFVSGVBEBJHCD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human recombinant full length TNKS1 (1030 to 1317 residues) expressed in Escherichia coli assessed as inhibition by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 347.4, ALogP 3.9, HBA 4, HBD 2, PSA 74.85, QED 0.59
Compound (SMILES): N#Cc1cc(N2CCCC2=O)ccc1Sc1ccccc1CO
InChIKey: OUKQNNFKOXUENC-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.41, ALogP 3.33, HBA 4, HBD 1, PSA 64.33, QED 0.94
Compound (SMILES): Cc1nnsc1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: HBPCWQIREADORP-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.45, ALogP 3.03, HBA 8, HBD 0, PSA 94.24, QED 0.67
Compound (SMILES): CCn1c(C)nc(Cl)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: WHQHCNTUURQNLJ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 37263 nM (pChEMBL 4.429999828338623)
Descriptors: MW 429.91, ALogP 4.05, HBA 7, HBD 0, PSA 86.28, QED 0.59
Compound (SMILES): Cn1cnc(Br)c1-c1noc([C@H]2CCCCN2C(=O)COc2ccccc2)n1
InChIKey: FWSXGDAINVFNNO-CQSZACIVSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 = 40467.1 nM (pChEMBL 4.389999866485596)
Descriptors: MW 446.31, ALogP 3.37, HBA 7, HBD 0, PSA 86.28, QED 0.6
Compound (SMILES): Cc1cc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)n(C)n1
InChIKey: PCBDINFYFWDEFZ-MRXNPFEDSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 2.91, HBA 7, HBD 0, PSA 86.28, QED 0.68
Compound (SMILES): Cc1nn(C)c(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1Cl
InChIKey: GUFUJCNKQZLDLW-OAHLLOKOSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: SUPPLEMENTARY: Inhibition of Carnitine palmitoyltransferase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 3.56, HBA 7, HBD 0, PSA 86.28, QED 0.63