lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2ncc(-c3ccc(Cl)cc3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: FDSJVYBAHLONLM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.88, ALogP 4.24, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1
InChIKey: CYYRPFWAMVGRGT-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 522.58, ALogP 4.04, HBA 6, HBD 2, PSA 87.38, QED 0.49
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(NCCCc3cn(-c4ccc(F)cc4)c4ccccc34)CC2)O1
InChIKey: JGUVVOUFHNPTBQ-TXASTQJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 498.64, ALogP 6.68, HBA 4, HBD 1, PSA 35.42, QED 0.29
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2cc3c4c(cccc4c2)CC3)c2ccccc21
InChIKey: ZHKCDTRBTLLFSK-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of recombinant human NQO1 in presence of NADPH measured at 2 sec intervals for 5 mins
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 357.41, ALogP 3.38, HBA 3, HBD 1, PSA 57.61, QED 0.73
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2c(F)cc(F)cc2[nH]1
InChIKey: CTRYAARIOLWHAC-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 447.45, ALogP 3.25, HBA 4, HBD 4, PSA 112.9, QED 0.38
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: GYEOZKAGARKWEI-MINDXIOPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of recombinant human CETP after 3 hrs using fluorescent cholesteryl containing HDL after 3 hrs by fluorescence assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 628.85, ALogP 7.58, HBA 6, HBD 2, PSA 127.2, QED 0.21
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(NCC(F)(F)F)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: JPVBNXPAEVLLBW-IAGOWNOFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.37, ALogP 3.38, HBA 7, HBD 3, PSA 114.52, QED 0.55
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(NC3CCC3)ncnc21
InChIKey: GYYOGZWIGPQOGZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 307.4, ALogP 3.87, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(O)ccc3n2)cc1
InChIKey: YFWXANBARVEMPX-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of Staphylococcus aureus SA-1199B NorA assessed as reduction in EtBr efflux measured over 5 mins by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 406.53, ALogP 5.26, HBA 5, HBD 1, PSA 54.82, QED 0.55
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2Cl)c(O)c1
InChIKey: QXCNLBOWURGQPC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 304.82, ALogP 5.96, HBA 2, HBD 1, PSA 29.46, QED 0.64
Compound (SMILES): CCCCN(C(=O)Nc1cccc(N(C)C)c1)c1ccc(C(=O)NO)cc1
InChIKey: QFJUEJZAEGOVJI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length HDAC6 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 370.45, ALogP 3.71, HBA 4, HBD 3, PSA 84.91, QED 0.51
Compound (SMILES): CN(C[C@@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21
InChIKey: HVYXYPWZDRWKCC-REWPJTCUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cells microsomes using AMMC as substrate preincubated for 30 mins followed by NADP addition and measured after 45 mins by fluorescence analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.56, ALogP 2.51, HBA 5, HBD 2, PSA 43.43, QED 0.84
Compound (SMILES): C#CCNC1CCc2c(OCc3cccc(Cl)c3)cccc21
InChIKey: VESJHPOVDBSLSS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 311.81, ALogP 4.13, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3cccs3)sc2n1
InChIKey: VRCYNPYVXJBCSE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 369.48, ALogP 4.02, HBA 8, HBD 2, PSA 85.95, QED 0.55
Compound (SMILES): Cc1ccn(C(C)c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)n1
InChIKey: NXJALABMYVGINA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of Mycobacterium tuberculosis InhA
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.9, ALogP 4.43, HBA 8, HBD 1, PSA 73.45, QED 0.5
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(OCCCl)n2)cc1
InChIKey: QJZLPGFGEBIQRX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.22, ALogP 2.25, HBA 7, HBD 1, PSA 89.47, QED 0.76
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccc(F)cc34)c12
InChIKey: AAZVZYKRHPWAQY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 54.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 471.5, ALogP 5.47, HBA 8, HBD 2, PSA 106.68, QED 0.35
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: UOPROFMESFLHMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 345.36, ALogP 4.49, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): CCOCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: FJULFFCNBYKZJR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7 receptor in Swiss mouse peritoneal macrophages assessed as inhibition of ATP-induced current at holding potential of -60 mV preincubated for 5 mins followed by ATP addition measured after 5 mins by Whole cell patch-clamp analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 237.69, ALogP 2.46, HBA 4, HBD 0, PSA 39.94, QED 0.82
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2[nH]ncc2c1
InChIKey: HNVJGLWQSQVKJH-QSZUEJIDSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) by competitive kinase binding based Lantha-screen Eu kinase binding assay
Measurement: IC50 >= 6001 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 390.57, ALogP 5.97, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): CCC(CC)=NNc1nc(-c2cccc([N+](=O)[O-])c2)cs1
InChIKey: KANUEEZBRKWVQD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 304.38, ALogP 4.31, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(Br)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: IBJYRIBNJVAHAE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.48, ALogP 3.37, HBA 9, HBD 3, PSA 110.69, QED 0.41
Compound (SMILES): Nc1nc(N)nc(-c2ccc(OCc3cccc(Cl)c3)cc2)n1
InChIKey: COIJIKNIEJYWAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measured for 2 mins by spectrophotometric method
Measurement: IC50 = 72490 nM (pChEMBL 4.139999866485596)
Descriptors: MW 327.78, ALogP 2.94, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(C(=O)N2CCN(CC(=O)Nc3cccc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: IGJYHELICIRMRM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 936.49, ALogP 7.8, HBA 14, HBD 6, PSA 232.22, QED 0.06
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)NCc3ccccc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: CGIMLJWXQQGVDC-OGLMXYFKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 516.65, ALogP 3.98, HBA 6, HBD 2, PSA 91.62, QED 0.24
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: JDSRZUJWIBOZAO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 665.73, ALogP 7.33, HBA 7, HBD 3, PSA 119.75, QED 0.17
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cn(C)nc4C)c3)c2)cc1
InChIKey: ZDUQTZMNDUWBNJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 455.56, ALogP 5.25, HBA 6, HBD 2, PSA 81.07, QED 0.38
Compound (SMILES): O=c1[nH]c2cc(-c3ccc(Cl)cc3)sc2c(=O)n1O
InChIKey: HZDNBBZTCIOQKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H assessed as reduction in internal cleavage of RNA strand using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 294.72, ALogP 2.31, HBA 5, HBD 2, PSA 75.09, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: WOAWVWOFNRISDY-NRFANRHFSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human membrane-anchored carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 62.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.61, ALogP 2.09, HBA 5, HBD 1, PSA 117.85, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2ncnc3oc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIKey: QFLANTYJBLDOTE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP-55940 from human CB2 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 391.35, ALogP 2.97, HBA 6, HBD 0, PSA 75.36, QED 0.67
Compound (SMILES): COc1ccc(-n2cc(-c3cccc(N)c3C)c3cc(C#N)ccc32)cc1
InChIKey: FVWLGLZEZTWPEM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) using H3K4me1 as substrate incubated for 30 mins followed by substrate addition measured after 60 mins in presence of FAD by LC-MS analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.43, ALogP 5.07, HBA 4, HBD 1, PSA 63.97, QED 0.52
Compound (SMILES): Nc1cnoc1-c1ccccc1
InChIKey: NZGAQXMCAGAMNR-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 160.18, ALogP 1.92, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)C(=O)[C@]1(O)CCN(c3ccc([N+](=O)[O-])cc3)C1=N2
InChIKey: KAUXNLHXGQGFOS-GOSISDBHSA-N
Target: Myosin-2 heavy chain (SINGLE PROTEIN), Dictyostelium discoideum
UniProt: P08799
Assay: Inhibition of Dictyostelium discoideum myosin 2 ATPase activity by NADH-coupled assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 337.34, ALogP 2.77, HBA 6, HBD 1, PSA 96.04, QED 0.67
Compound (SMILES): CC(=O)O[C@@H]1COC(=O)/C1=C/C[C@@H]1[C@]2(CC[C@@H]3[C@](C)(CO)[C@H](O)CC[C@]31C)CO2
InChIKey: NAURXZFHWXEHHU-TVQQKXRKSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.49, ALogP 1.75, HBA 7, HBD 2, PSA 105.59, QED 0.41
Compound (SMILES): CN(C/C=C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2.Cl
InChIKey: VRUWFFPOIUGEMW-BJMABRHOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by whole cell Qpatch assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.38, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.49
Compound (SMILES): CCC[n+]1ccc(CC2CCc3cc(OC)ccc3C2=O)c(C(C)=O)c1.[I-]
InChIKey: MGVWOUPGMSMZOC-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.45, ALogP 3.58, HBA 3, HBD 0, PSA 47.25, QED 0.59
Compound (SMILES): c1cnc(CN(CCCN2CCNCC2)[C@H]2CCCc3cccnc32)nc1
InChIKey: OHPKTACRETYFKH-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in insect cell microsomes using AMMC as substrate pretreated for 30 mins followed by NADPH addition measured after 45 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 366.51, ALogP 2.05, HBA 6, HBD 1, PSA 57.18, QED 0.81
Compound (SMILES): CC(C)C(=O)OC[C@@H]1O[C@@H](n2cnc(N)c3c(C(N)=O)c(Br)nc2-3)[C@@H](O)[C@@H]1O
InChIKey: FECJFYFWBIAIIL-WYLSKWGASA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of GST-tagged human CDK9/CycT1 (04 to 110 residues) assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.27, ALogP -0.36, HBA 10, HBD 4, PSA 175.81, QED 0.44
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: ZYZYGWWRCWBUMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.23, ALogP 1.32, HBA 5, HBD 2, PSA 115.56, QED 0.58
Compound (SMILES): Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCC[N+](C)(C)[O-])nc4)ccc3ncc21
InChIKey: YWWRBCANJMVMFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as decrease in Chk1 phosphorylation at Ser 345 preincubated for 1 hr followed by 4NQO addition and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 477.57, ALogP 3.64, HBA 8, HBD 0, PSA 94.23, QED 0.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: LIKDFTWWPULYOJ-FBYJCYDQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human cationic trypsin using Boc-VPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 1457.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se]c2ccc(S(N)(=O)=O)cc2)C(C)C)cc1
InChIKey: XDBWUTHSNGQTNQ-GOSISDBHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 475.49
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1c(F)cccc1Cl
InChIKey: WAVJRMCNDPAQPS-BAILOTOSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at His tagged RORgammat LBD (unknown origin) expressed in baculovirus infected sf9 cells assessed as biotinylated-LXXLL peptide coactivator recruitment incubated for overnight by TR-FRET Assay
Measurement: EC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 583.99, ALogP 6.88, HBA 4, HBD 1, PSA 83.91, QED 0.24
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3COCCN(C)C3)cc2c1
InChIKey: XALIYINRGFCJIH-UCFCWBNQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 446.55, ALogP 2.57, HBA 4, HBD 3, PSA 86.46, QED 0.58
Compound (SMILES): Oc1cccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)c1
InChIKey: ZOCIUTOGAXVSTJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) Y537S mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.59, ALogP 6.21, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(N2CCCC2)c2ccccc2n(C)c1=O
InChIKey: MCDADOMPEINVRO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of full length C-terminal FLAG tagged human SMS2 expressed in HEK293 cell membranes using DMPC-d72 and C17-ceramide as substrate preincubated for 60 mins followed by substrate addition measured after 15 mins by RapidFire/mass spectrometry assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 511.47, ALogP 5.45, HBA 4, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): COc1cc2ccn(CCOc3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2c(OC)c1OC
InChIKey: SFICPVORFVXNPV-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 111.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 513.59, ALogP 4.53, HBA 8, HBD 3, PSA 120.28, QED 0.16
Compound (SMILES): Nc1ccc(-c2cc(=O)oc3cc(O)ccc23)cc1
InChIKey: HATYMLATGSIWGR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.52
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)F)c2)cn1
InChIKey: UTGAHEBFVPQOGI-MAUKXSAKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells transfected with APP695 protein assessed as reduction in amyloid beta (1 to 42) levels after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 409.37, ALogP 2.11, HBA 7, HBD 2, PSA 111.72, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(CN(Cc2ccc(F)cc2)c2ncc(C(=O)NCCCn3ccnc3)s2)cc1
InChIKey: ROEPGCSNAWAJRM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human C-terminal His/flag-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells after 30 mins by fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 508.58, ALogP 3.62, HBA 8, HBD 3, PSA 112.38, QED 0.16
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FQOJFAZVDGPADJ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human DNMT1 using polydeoxyinosine polydeoxycytosine DNA as substrate after 15 mins in presence of SAM by TR-FRET assay
Measurement: IC50 = 619 nM (pChEMBL 6.210000038146973)
Descriptors: MW 508.75, ALogP 6.44, HBA 6, HBD 1, PSA 49.86, QED 0.37
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2cccc3ccccc23)c1
InChIKey: HOJQNBKLKYCOIL-IBGZPJMESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of p53 from MDM2 in human U87MG cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 476.49, ALogP 1.47, HBA 5, HBD 7, PSA 186.5, QED 0.18
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-NRFANRHFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): Cc1oc2c(c1C(=O)OCCC[n+]1ccc(N(C)C)cc1)C(=O)c1ncccc1C2=O.[Br-]
InChIKey: MGBMIBRDSQPKQF-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of human TDP2 expressed in TDP2 deficient chicken DT40 whole cell extracts using TY19 DNA as substrate after 15 mins by by PAGE analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 420.45, ALogP 2.36, HBA 7, HBD 0, PSA 93.59, QED 0.27
Compound (SMILES): CC(C)Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: SSUMENYDPJKIDA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant full length Aurora-B (1 to 344 residues) expressed in Sf9 cells after 90 mins by kinase-glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 540.07, ALogP 8.04, HBA 5, HBD 3, PSA 92.08, QED 0.18
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Cl)cc3)C[C@@H]2C1
InChIKey: JUYRRHZGQQHQDH-KGVVSXNQSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: Inhibition of FITC-Ahx-Bid-OH binding to mouse DN150/DC25 Mcl-1 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 555.45, ALogP 7.09, HBA 4, HBD 2, PSA 100.9, QED 0.27
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1
InChIKey: QJRBRLFSXAZASV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant HDAC1 expressed in baculovirus expression system using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 471.52, ALogP 2.86, HBA 8, HBD 4, PSA 143.27, QED 0.23
Compound (SMILES): COc1ccc(OC)c(-c2cccc3c(Cl)c(Br)c(C(F)(F)F)nc23)c1
InChIKey: MYGWWRRXBSAQHA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human full length NPP3 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 446.65, ALogP 6.35, HBA 3, HBD 0, PSA 31.35, QED 0.47
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCC(C)C)cc3)nc2N1C1CCCC1
InChIKey: UXNCNPVLRQGOMH-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 46.58 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.64, ALogP 3.66, HBA 7, HBD 2, PSA 107.53, QED 0.59
Compound (SMILES): CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: UPEIOYHNUXXEJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.51, ALogP 1.51, HBA 6, HBD 2, PSA 99.91, QED 0.67
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccc(Cl)cc3)C=C1C(C)=O)C2=O
InChIKey: CEKKZIPGBWGHEP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.95, ALogP 5.6, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: UEKPDDMOEDHDCS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 460.53, ALogP 3.46, HBA 5, HBD 3, PSA 101.98, QED 0.35
Compound (SMILES): O=C(c1cc(Sc2ccc(Cl)cc2Cl)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: RWYPSUVHSWQWRI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.33, ALogP 5.71, HBA 4, HBD 2, PSA 60.77, QED 0.56
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccnc(C(F)(F)F)c3)cn2)n1
InChIKey: ONNRQYRXQSZOBI-KBXCAEBGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 472.47, ALogP 5.11, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: CFKHGWBNSVRIGR-DARPEHSRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 791.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 488.55, ALogP 2.84, HBA 8, HBD 2, PSA 161.83, QED 0.28
Compound (SMILES): CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(Oc3ccccc3F)c2F)CC1
InChIKey: KMRHDSYHWXWXHJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 assessed as increase in cAMP level
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 447.44, ALogP 3.56, HBA 7, HBD 0, PSA 83.01, QED 0.69
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cncs5)[nH]c4c3)nc12
InChIKey: VVXLORMZKYTCLZ-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.41, HBA 7, HBD 1, PSA 84.65, QED 0.53
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: FALNSHPCCKELHZ-XMMPIXPASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 483.53, ALogP 4.05, HBA 5, HBD 3, PSA 137.16, QED 0.31
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nccc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: QATNUIJGLPSGNE-IBGZPJMESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NS0 cells using Knight substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.52, ALogP 2.96, HBA 6, HBD 3, PSA 117.09, QED 0.35
Compound (SMILES): COc1ccc(-c2ccccc2-c2csc(N(C(=O)[C@@H](CC(=O)O)CC3CCCC3)C3CC3)n2)cn1
InChIKey: BOHUPTPKVLIDQI-HXUWFJFHSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCK6
Assay: Agonist activity at mouse FFA2R expressed in CHOK1 cells assessed as induction of GTPgamma35S binding preincubated for 15 mins followed by GTPgamma35S addition measured after 2.5 hrs by SPA method
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 505.64, ALogP 6.05, HBA 6, HBD 1, PSA 92.62, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C4CC4)[nH]n3)n2)s1
InChIKey: KRMDPWLIHGQVGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki < 1.3 nM (pChEMBL 8.88599967956543)
Descriptors: MW 396.89, ALogP 2.85, HBA 7, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4s3)c1=O)CCOC2
InChIKey: UWKUIXNEIFYFGM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 415.43, ALogP 1.1, HBA 8, HBD 3, PSA 130.75, QED 0.57
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3cc(F)ccc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: BRYOCFDMHMUJGE-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Hep3B cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 597.69, ALogP 6.3, HBA 6, HBD 0, PSA 87.98, QED 0.22
Compound (SMILES): CN1CCN(c2cc(Nc3ncc(F)c(Nc4cccc(CO)c4)n3)cc(S(C)(=O)=O)c2)CC1
InChIKey: GRNOTHVCPGIQQO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 486.57, ALogP 2.75, HBA 9, HBD 3, PSA 110.69, QED 0.46
Compound (SMILES): Cc1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccc(C(=O)O)cc1
InChIKey: MXTLBJFCRXQEFP-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.46, ALogP 4.22, HBA 6, HBD 2, PSA 97.75, QED 0.64
Compound (SMILES): O=C(c1ccc(-c2cccc(Cl)c2)o1)N1CCCc2ccccc21
InChIKey: CAVBMFHSZMDUGX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 337.81, ALogP 5.19, HBA 2, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O
InChIKey: QXHPVHPQZWZDSP-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Reversible mixed-type inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins by Line-weaver-Burk plot analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 366.4, ALogP 1.71, HBA 6, HBD 2, PSA 103.73, QED 0.73
Compound (SMILES): Cc1ccc(Nc2nc(Cl)nc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: KZTIIZPVRFVAMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.77, ALogP 5.34, HBA 5, HBD 2, PSA 62.73, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCc2ccccc2C1
InChIKey: KZXPBIGXGGBZGL-MWHQWTMUSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1179.39
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(O)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: LWWPACADRSPIBD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1539 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.49, ALogP 1.92, HBA 8, HBD 4, PSA 147.3, QED 0.48
Compound (SMILES): COCCc1ccc(OCc2ccc(-c3cc(C(F)(F)F)cc(S(=O)(=O)NCCc4cccc(F)c4)c3)cc2)cc1
InChIKey: LLDGVOCVEKIDDF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-His6-fused erbB2 expressed in Sf9 insect cells using poly (Glu, Tyr) 4:1 as substrate after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counting method
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 587.64, ALogP 6.8, HBA 4, HBD 1, PSA 64.63, QED 0.19
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)C(=O)O
InChIKey: RSBUOFNPLDYKRF-GJZGRUSLSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 426.35, ALogP 2.34, HBA 5, HBD 4, PSA 138.95, QED 0.51
Compound (SMILES): Brc1ccc2[nH]c(-c3cncn3Cc3ccc(-c4ccccc4)cc3)cc2c1
InChIKey: DTJYBOUDGQQXLH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate after 1 hr
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 428.33, ALogP 6.51, HBA 2, HBD 1, PSA 33.61, QED 0.35
Compound (SMILES): CCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: BASIWOBFFSGGHS-LIIMFIMRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at full length human GLP1R expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 3610.01
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c(C)c1
InChIKey: ATVMATMJVBIANN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): COc1ccc(Nc2nccc(-c3sc(N(C)C)nc3C)n2)c(OC)c1
InChIKey: YBOOAZFLAUPOKA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK1 expressed in insect cells using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 371.47, ALogP 3.74, HBA 8, HBD 1, PSA 72.4, QED 0.71
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)CF)c3c2CC(F)(F)[C@H]3O)c1
InChIKey: YSWXLTPYNSUTFS-INIZCTEOSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Antagonist activity at HIF-2alpha in human 786-O cells co-expressing HIF responsive element after 24 hrs by ONE-Glo luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.34, ALogP 3.42, HBA 5, HBD 1, PSA 87.39, QED 0.79
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)c(CN(C)C)cn2C(C)C)c1ccccc1
InChIKey: DQEXDIPHSRQWOA-ZIADKAODSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST tagged human PDGFRbeta (557 to 1106 end residues) cytoplasmic domain expressed in baculovirus expression system preincubated for 10 mins followed by fluorescein amidite-labelled peptide substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 49.2 nM (pChEMBL 7.309999942779541)
Descriptors: MW 508.62, ALogP 6, HBA 6, HBD 2, PSA 75.6, QED 0.24
Compound (SMILES): CCc1nn(C)c(CC)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12
InChIKey: NXAYYSHEARRBLR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 in human MOLP8 cells assessed as increase in caspase 3/7 activation
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 594.76, ALogP 6.36, HBA 7, HBD 1, PSA 81.75, QED 0.17
Compound (SMILES): C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)CCC3)CC1
InChIKey: GMCFHRYGJZRMHP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-ditolylguanidine from sigma2 receptor in rat PC12 cells by microbeta scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 419.57, ALogP 4.47, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1
InChIKey: RKBMPPDXAAJYSF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 430.97, ALogP 2.62, HBA 7, HBD 3, PSA 96.17, QED 0.58
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)CCNC(=N)N)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: PFCWWPYMNHLUBM-ZEBDFXRSSA-N
Target: Bifunctional glucose-6-phosphate 1-dehydrogenase/6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKU0
Assay: Inhibition of Plasmodium falciparum G6PD-6PGL using G6P as substrate in presence of NADP+ by spectrofluorimetric analysis
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 342.37, ALogP -4.16, HBA 8, HBD 7, PSA 187.22, QED 0.18
Compound (SMILES): COc1cccc(-c2cnoc2N)c1
InChIKey: HJRSREOGBPTZQT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 190.2, ALogP 1.93, HBA 4, HBD 1, PSA 61.28, QED 0.79
Compound (SMILES): CC(C)(C)c1ccc(OCCCCN2CCN(c3ccncc3)CC2)cc1
InChIKey: QKLFQQNBDBBTHX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human H3 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.54, ALogP 4.36, HBA 4, HBD 0, PSA 28.6, QED 0.68
Compound (SMILES): O=C1NC(SCc2ccc(Br)cc2)=N/C1=C\c1cccc(OCc2ccc(Cl)cc2)c1
InChIKey: YLXIWUKAIUBJCQ-XKZIYDEJSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 513.84, ALogP 6.44, HBA 4, HBD 1, PSA 50.69, QED 0.39
Compound (SMILES): Cl.N[C@H]1CC[C@H](N[C@@H]2[C@H]3Cc4ccccc4[C@H]32)CC1
InChIKey: XLRHPTGCSRKMLO-HCZHQGLHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 242.37, ALogP 2.18, HBA 2, HBD 2, PSA 38.05, QED 0.83
Compound (SMILES): COc1ccncc1-c1ccc(CN)o1.Cl.Cl
InChIKey: MQUODVTXNIMMFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 204.23, ALogP 1.81, HBA 4, HBD 1, PSA 61.28, QED 0.83