lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)cn1
InChIKey: UPJJRELFFCGJGA-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 347.4, ALogP 4.09, HBA 7, HBD 1, PSA 82.76, QED 0.52
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-PPUGGXLSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): CC(C)=CCn1c(OCC(C)(C)CN)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: FGEZCWYVOKQGGX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.54, ALogP 2.11, HBA 9, HBD 1, PSA 114.14, QED 0.39
Compound (SMILES): CC(C)=CCn1c(N2CCC3CNCC32)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C
InChIKey: NTYSSIDCUNJPJL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 462.55, ALogP 1.54, HBA 9, HBD 1, PSA 94.16, QED 0.44
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12
InChIKey: YOBSLJXUEIUCHT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 328.35, ALogP 2.2, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(F)cc12
InChIKey: AYKFLTDUIZGVBD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.34, ALogP 2.33, HBA 5, HBD 2, PSA 88.41, QED 0.71
Compound (SMILES): CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZNXCDQRTVIERBN-FMIVXFBMSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine intestinal alkaline phosphatase using p-NPP as substrate treated 10 mins before substrate addition measured after 30 mins by spectrophotometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.21, ALogP 3.79, HBA 6, HBD 2, PSA 107.72, QED 0.57
Compound (SMILES): CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O
InChIKey: ZLJRMTWDBIMQHS-NTCAYCPXSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase transfected in COS7 cells preincubated for 10 mins followed by AMP addition measured after 10 mins
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 402.47, ALogP 2.83, HBA 6, HBD 2, PSA 107.72, QED 0.72
Compound (SMILES): Cc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZFWMKNDHIGULFS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): Cc1c(-c2cnc(N)c3oc(-c4csc5cnccc45)cc23)cnn1C
InChIKey: OKOXWCCKGYHZDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 361.43, ALogP 4.4, HBA 7, HBD 1, PSA 82.76, QED 0.5
Compound (SMILES): COc1nn(C)cc1-c1cnc(N)c2oc(-c3csc4cnccc34)cc12
InChIKey: ZINYHYQBLSXMQW-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of TAK1-TAB1 (unknown origin) by alphascreen assay in presence of ATP
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 377.43, ALogP 4.1, HBA 8, HBD 1, PSA 91.99, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIKey: UHIZYQVRKSWIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Binding affinity to FGR (unknown origin) assessed as dissociation constant
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 555.05, ALogP 6.69, HBA 8, HBD 1, PSA 100.33, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of HDAC10 (unknown origin) using fluorogenic peptide from p53 residues (379 to 382) (RHKK(Ac)) as substrate by fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccccc4)ncc23)ccn1
InChIKey: XNCYRRXMFCUPKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63085
Assay: Inhibition of mouse ERK2 preincubated for 15 mins followed by addition of IMAP peptide substrate and ATP measured after 60 mins by IMAP-FP assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 358.41, ALogP 3.65, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccccc4)ncc23)ccn1
InChIKey: GDJUXJPRTHOKJJ-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 4.21, HBA 4, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): O=C(NCc1cn(-c2ccc(F)cc2)nn1)[C@H](Cc1cscn1)NC(=O)[C@H]1O[C@@H]1C(=O)O
InChIKey: IPWMYOJQVHCYRC-JYJNAYRXSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.45, ALogP 0.06, HBA 9, HBD 3, PSA 151.63, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(-c2ccccc2)nn1-c1ccccc1
InChIKey: QTXPHCHEMGIMJO-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 390.39, ALogP 5.46, HBA 3, HBD 2, PSA 58.95, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C2CCC2)nn1-c1ccccc1
InChIKey: OVKLTZBQWAZPAV-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 368.39, ALogP 5.06, HBA 3, HBD 2, PSA 58.95, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: LETAEGQJLBXJDC-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 (unknown origin)
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 382.29, ALogP 4.81, HBA 3, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21
InChIKey: NFDPBCCIANHJEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase overall inhibition using 5'-digoxigenin-labeled 5'-GACCCTTTTAGTCAGTGTGGAAAATCTCTAGCAGT-3' as substrate after 1 hr by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 328.3, ALogP 1.6, HBA 4, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): O=S1(=O)CC(O)c2ccc(OCc3ccccc3)cc2O1
InChIKey: DVWDORUSQLFFJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 2.02, HBA 5, HBD 1, PSA 72.83, QED 0.88
Compound (SMILES): O=S1(=O)C=Cc2ccc(OCc3ccccc3)cc2O1
InChIKey: IRITYKXXNUMCHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 2.96, HBA 4, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=S1(=O)CCc2ccc(OCc3ccccc3)cc2O1
InChIKey: PEEJNSCCZQCMIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.34, ALogP 2.53, HBA 4, HBD 0, PSA 52.6, QED 0.82
Compound (SMILES): O=S1(=O)CCc2ccc(O)cc2O1
InChIKey: LAEKKWABUNOBMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 200.22, ALogP 0.66, HBA 4, HBD 1, PSA 63.6, QED 0.62
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: QKISOARUVMZJSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.31, ALogP 0.29, HBA 6, HBD 0, PSA 86.74, QED 0.72
Compound (SMILES): O=S1(=O)CC(O)c2ccc(O)cc2O1
InChIKey: XHZPEFRRQPBHBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 216.21, ALogP 0.15, HBA 5, HBD 2, PSA 83.83, QED 0.6
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: NMWQQXCJOMCYJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 276.29, ALogP 0.72, HBA 6, HBD 0, PSA 86.74, QED 0.74
Compound (SMILES): O=S1(=O)C=Cc2ccc(O)cc2O1
InChIKey: CAFMYROGFUAKMR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 198.2, ALogP 1.09, HBA 4, HBD 1, PSA 63.6, QED 0.63
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: FJVKKCZTNRYTJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.23, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: XDDWGQLYYBIFHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 214.24, ALogP 0.96, HBA 4, HBD 0, PSA 52.6, QED 0.65
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: HMLXTHOWRLWCMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 242.25, ALogP 0.88, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: LDFICSNAQJIMKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.8, ALogP 2.75, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)CC2
InChIKey: MZEPASVDHPQJEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.25, ALogP 2.86, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: UCVDYONFYVVGJV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.24, ALogP 1.3, HBA 5, HBD 0, PSA 69.67, QED 0.42
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: ADCUURKSMOIEGE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.78, ALogP 3.18, HBA 5, HBD 0, PSA 69.67, QED 0.48
Compound (SMILES): O=C(Cc1ccccc1Br)Oc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: YYTIYHOTAWNLMX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 after 6 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.23, ALogP 3.29, HBA 5, HBD 0, PSA 69.67, QED 0.45
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor alpha (unknown origin) by NH Pro assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor alpha (unknown origin) by NH Pro assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-OAQYLSRUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](c3ccccc3)CS2)cc1
InChIKey: SMTXKVURUPJKNQ-NRFANRHFSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.52, ALogP 4.45, HBA 5, HBD 3, PSA 79.51, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=N[C@H](Cc3ccccc3)CS2)cc1
InChIKey: HCPJONOCDRERJJ-HXUWFJFHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 416.55, ALogP 4.32, HBA 5, HBD 3, PSA 79.51, QED 0.52
Compound (SMILES): O=C(NO)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: DMKHBMNHLWJUQI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.34, ALogP 2.27, HBA 6, HBD 3, PSA 100.03, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)N1C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)=NC(=O)C1Cc1c[nH]c2ccccc12
InChIKey: AMDUCWJBYRMCNV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 552.64, ALogP 4.84, HBA 6, HBD 4, PSA 141.91, QED 0.25
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(Cc3c[nH]c4ccccc34)N2)cc1
InChIKey: LOSMQVNNNADUOB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 452.52, ALogP 3.19, HBA 5, HBD 5, PSA 124.4, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC2=NC(=O)C(c3ccccc3)N2)cc1
InChIKey: HMTJEOJSDFUEKT-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.45, ALogP 2.84, HBA 5, HBD 4, PSA 108.61, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2c(/C=C/c3ccncc3)n[nH]c2c1
InChIKey: CZFUYZPXZGGWKC-SRQUHQSVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.41, ALogP 4.62, HBA 3, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): CN(C)Cc1ccc(/C=C/c2n[nH]c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIKey: HCLJFCCORISDCX-NLUXTTPZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 420.52, ALogP 5.29, HBA 3, HBD 2, PSA 61.02, QED 0.43
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(/C=C5/C(=O)Nc6ccccc65)ccc34)cn2)CC1
InChIKey: FQWPBCFJZAKNEQ-CBVNATGFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 10 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 462.56, ALogP 4.37, HBA 5, HBD 2, PSA 77.15, QED 0.44
Compound (SMILES): COc1ccc2c(c1)/C(=C\c1ccc3c(/C=C/c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: GBUDRABUNBYJKG-WWAWLHJKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using MFC as substrate after 45 mins by fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.58, ALogP 4.38, HBA 6, HBD 2, PSA 86.38, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=C\c1ccc2cn[nH]c2c1
InChIKey: MPFUDUPAOWHBRQ-NTUHNPAUSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of N-terminal GST-tagged human PLK4 (1 to 391 amino acids) expressed in Escherichia coli using TMB as substrate after 30 mins by indirect ELISA assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 261.28, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-MXVPUGLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-MXVPUGLGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: UAOWACOVBZWCJS-UHULTCERSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 764.37, ALogP 5.65, HBA 6, HBD 3, PSA 136.28, QED 0.18
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: KMKSKJSSXJJATB-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 729.92, ALogP 4.99, HBA 6, HBD 3, PSA 136.28, QED 0.2
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)CC1
InChIKey: IYBGKVVLPOWJSK-XUTHUYCTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding after 90 mins by liquid scintillation counting analysis
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 747.91, ALogP 5.13, HBA 6, HBD 3, PSA 136.28, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: KYKYGQALCGZAPI-KQIHHXPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in human/mouse HN9.10 cell membranes after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 780.41, ALogP 5.69, HBA 8, HBD 3, PSA 146.68, QED 0.18
Compound (SMILES): CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1
InChIKey: DFJSJLGUIXFDJP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.94, ALogP 3.76, HBA 7, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): O=c1c(O)ccccc1-c1ccccc1
InChIKey: MUSVYQMQNAIUDU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 1.09 nM (pChEMBL 8.960000038146973)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): O=c1c(O)ccccc1-c1ccc2ccccc2c1
InChIKey: ZAJVVUCLCLFUFW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 186.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 248.28, ALogP 3.57, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)cc1
InChIKey: QQFALFLKEBDAGL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 83.8 nM (pChEMBL 7.079999923706055)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2ccccc(O)c2=O)c1
InChIKey: FJYSWTJLXWKKCF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 811.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): COc1ccc(-c2ccccc(O)c2=O)c(OC)c1OC
InChIKey: YTKNXWWUDKLVLK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 123.65 nM (pChEMBL 6.909999847412109)
Descriptors: MW 288.3, ALogP 2.45, HBA 5, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): O=c1cc(-c2ccccc2)cccc1O
InChIKey: MAAPIYPCXMEMAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 198.22, ALogP 2.42, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc(-c2cccc(O)c(=O)c2)cc1
InChIKey: ONWOFQLLGGJDEH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 228.25, ALogP 2.43, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): COc1ccc(OC)c(-c2cccc(O)c(=O)c2)c1
InChIKey: PRPHVLPFKCLRHC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 266.3 nM (pChEMBL 6.579999923706055)
Descriptors: MW 258.27, ALogP 2.44, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): CC(C)(C)c1cccc(O)c(=O)c1
InChIKey: YCJXIOAKVCHNQZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 12.81 nM (pChEMBL 7.889999866485596)
Descriptors: MW 178.23, ALogP 2.05, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CCC(C)c1cccc(O)c(=O)c1
InChIKey: QSELYFLDJMFIRZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 178.23, ALogP 2.27, HBA 2, HBD 1, PSA 37.3, QED 0.75
Compound (SMILES): O=c1cc(C2CCCC2)cccc1O
InChIKey: GWRCCABSMRGDID-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis
Measurement: Ki = 122.7 nM (pChEMBL 6.909999847412109)
Descriptors: MW 190.24, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): COc1cccc(C(C)C)cc1=O
InChIKey: DNORQMNGHAZBGW-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 by Michaelis-Menten equation analysis
Measurement: Ki = 11641 nM (pChEMBL 4.929999828338623)
Descriptors: MW 178.23, ALogP 2.18, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: PPMZPBIRIUZHLT-CYVLTUHYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human membrane associated form of carbonic anhydrase-9 assessed as CO2 hydration activity incubated for 15 mins prior to testing by stopped flow method
Measurement: Ki = 20.93 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.5, ALogP 3.82, HBA 7, HBD 2, PSA 106.62, QED 0.53
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CC(C)CC3=O)cc1
InChIKey: BAFPXHFNDNHTER-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular cAMP accumulation treated 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 93.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 267.33, ALogP 3.29, HBA 4, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): Nc1ncc(-c2cnn([C@H]3CC[C@H](O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc34)oc12
InChIKey: IXXBWYJJOYSCNJ-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 in human HCT116 cells assessed as inhibition of TNF-alpha-stimulated JNK phosphorylation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 466.95, ALogP 5.07, HBA 9, HBD 2, PSA 115.88, QED 0.38
Compound (SMILES): O=C(O)[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-UJKQEGAGSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): O=C(O)[C@H]1CC[C@H](Oc2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)CC1
InChIKey: AVNAVTDFGHCMQE-PPUGGXLSSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.91, ALogP 5.36, HBA 5, HBD 2, PSA 100.99, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2Cc2cccc(-c3ccccc3)c2)c1
InChIKey: UHIZYQVRKSWIFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Binding affinity to YES (unknown origin) assessed as dissociation constant
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.05, ALogP 6.69, HBA 8, HBD 1, PSA 100.33, QED 0.25
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)cc1)nn2-c1cccc(-c2cnnn2CCCCCC(=O)NO)c1
InChIKey: SJKCAVNLLOXGJL-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as substrate by fluorescence assay
Measurement: IC50 = 28020 nM (pChEMBL 4.550000190734863)
Descriptors: MW 517.98, ALogP 4.04, HBA 10, HBD 3, PSA 149.66, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIKey: WVMZJHSGEWZNEO-QEJZJMRPSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition FRET Assay: The Calbiochem InnoZyme activity kit was used for measuring the inhibition effect inhibitors on human erythrocyte calpain 1 activity. A calpain FRET substrate, (DABCYL)-TPLKSPPPSPR-(EDANS) (SEQ ID NO: 9), was used to detect the activity of Cal1. 20 μM of the FRET substrate, 10 nM of native Cal1, and 20 μM TCEP (reducing agent) were added to the reaction mixture containing assay buffer (Tris [10 mM], NaCl [100 mM], pH 7.4). Cal1 was activated by the addition of 10 μM calcium. Cleavage of the scissile bond amide bond, K-S, releases the fluorophore (EDANS) from the internal quenching molecule (DABCYL), resulting in an increase in fluorescence measured at 320 nm excitation and 480 nm emission wave lengths for 30 min. Each inhibitor was added to the reaction mixture at varying concentrations (10 nM, 100 nM, 1 μM, and 10 μM) to detect inhibition of Cal1 and reduction in fluorescence was measured by 96 well-plate reader.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.45, ALogP 2.27, HBA 6, HBD 3, PSA 120.92, QED 0.56
Compound (SMILES): C(=C/c1ccccc1)\C[N+]1(C/C=C/c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QXZCSGDPXZSPCP-IWGRKNQJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 485.7, ALogP 7.34, HBA 1, HBD 0, PSA 3.24, QED 0.22
Compound (SMILES): Nc1ncnc2[nH]c(C(F)(F)F)nc12
InChIKey: LMWFSHBVFKCMHW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Binding affinity to SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate by SPR analysis
Measurement: Kd = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 203.13, ALogP 0.95, HBA 4, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2nc(C3CCCCC3)nn12
InChIKey: NUKYCYVVSZBVHX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 376.43, ALogP 4.45, HBA 6, HBD 1, PSA 63.31, QED 0.68
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2nc(-c3ccccc3)nn12
InChIKey: AZASSWZLXLRRRN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 370.38, ALogP 4.07, HBA 6, HBD 1, PSA 63.31, QED 0.55
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2nc(CCc3ccccc3)nn12
InChIKey: YJGJWCLBACCLCP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 398.44, ALogP 4.19, HBA 6, HBD 1, PSA 63.31, QED 0.49
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2cc(-c3ccco3)nn12
InChIKey: KRYBRGFHTMNSLG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.36, ALogP 4.27, HBA 6, HBD 1, PSA 63.56, QED 0.55
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2cc(-c3ccccn3)nn12
InChIKey: DILNOCIQZYMINX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 370.38, ALogP 4.07, HBA 6, HBD 1, PSA 63.31, QED 0.55
Compound (SMILES): Cc1ccoc1-c1cc2nc(CSc3cccc(F)c3F)cc(O)n2n1
InChIKey: GSJCWKHZMPGTPP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 373.38, ALogP 4.57, HBA 6, HBD 1, PSA 63.56, QED 0.53
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2c3c(nn12)CCCC3
InChIKey: WBCACOLJVAATMU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 347.39, ALogP 3.88, HBA 5, HBD 1, PSA 50.42, QED 0.73
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2c3ccccc3nn12
InChIKey: XSJHKGHBTDILIY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.36, ALogP 4.16, HBA 5, HBD 1, PSA 50.42, QED 0.57
Compound (SMILES): Oc1cc(CSc2cccc(F)c2F)nc2ccnn12
InChIKey: CJSODVOCCBIELS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 293.3, ALogP 3.01, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): N#Cc1cnn2c(O)cc(CSc3cccc(F)c3F)nc12
InChIKey: GXGFWSFOHDNNHT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 318.31, ALogP 2.88, HBA 6, HBD 1, PSA 74.21, QED 0.75
Compound (SMILES): CCc1cnn2c(O)cc(CSc3cccc(F)c3F)nc12
InChIKey: WVFGAQIFUXHDRK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human recombinant CXCR2 receptor expressed in CHO cells assessed as inhibition of IL8-induced [35S]GTPgammaS binding by SPA method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.35, ALogP 3.57, HBA 5, HBD 1, PSA 50.42, QED 0.75
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OCc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: BKWJKDPWUAXVGB-WSHSHGDFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.56, ALogP 3.04, HBA 5, HBD 3, PSA 86.99, QED 0.63
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Br)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: DNFDWLNJFMLVHJ-QVFPCUKTSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 531.44, ALogP 3.44, HBA 6, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): COc1ccccc1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: DBICEUQBQVBCCM-YXKOJEMPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 482.57, ALogP 2.69, HBA 7, HBD 3, PSA 113.29, QED 0.45
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1-c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: BPAYOTSTZYIOTI-PKNYMMROSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 528.65, ALogP 4.35, HBA 6, HBD 3, PSA 104.06, QED 0.4
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Oc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: XSTFBVWCNVGFBO-XXFBKOASSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 544.64, ALogP 4.47, HBA 7, HBD 3, PSA 113.29, QED 0.38
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1Nc1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: ILNWMISBRSOINS-XXFBKOASSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 543.66, ALogP 4.42, HBA 7, HBD 4, PSA 116.09, QED 0.33
Compound (SMILES): CNc1ccccc1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: GBNPWIIHHOENSI-YXKOJEMPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.59, ALogP 2.72, HBA 7, HBD 4, PSA 116.09, QED 0.39
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1C)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: COMLHKIUOMBFNN-QDJLBUSCSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 480.6, ALogP 3.3, HBA 6, HBD 3, PSA 104.06, QED 0.45
Compound (SMILES): COc1cccc(OC)c1C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: BFPFVFJWLHDJMC-MMEUTXSDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 512.6, ALogP 2.7, HBA 8, HBD 3, PSA 122.52, QED 0.41
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(Cl)cccc1Cl)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: WCRDBPZZXRNSOP-VZNJPERDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.44, ALogP 3.99, HBA 6, HBD 3, PSA 104.06, QED 0.41
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1N)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: RFHTUPBPCWPTPC-BPQFZFCWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 481.59, ALogP 2.57, HBA 7, HBD 4, PSA 130.08, QED 0.3
Compound (SMILES): CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1c(C)cccc1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIKey: WPEGXFPGSRFUMB-BPQFZFCWSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Activation of PKCdelta (unknown origin) after 40 mins
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.57, ALogP 2.69, HBA 7, HBD 4, PSA 124.29, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1
InChIKey: NGQPRVWTFNBUHA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length C-terminal His6-tagged human NAMPT expressed in Escherichia coli Rosetta (DE3) cells using PRPP/NAM as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.54, ALogP 4.11, HBA 4, HBD 2, PSA 88.16, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1
InChIKey: SQVTVTGQSWPKQE-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Binding affinity to full length Trypanosoma cruzi Tulahuen C4 C-terminal His-tagged CYP51 expressed in Escherichia coli HMS174 (DE3) assessed as induction of shift in Soret band by spectrophotometry
Measurement: Kd = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.58, ALogP 2.56, HBA 6, HBD 2, PSA 94.64, QED 0.56