lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(N(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCC(O)CC1
InChIKey: DDUOBONODOBJFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length recombinant human N-terminal His tagged BKT expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr)4:1 as substrate pretreated for 60 mins followed by substrate addition after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 648.76, ALogP 5.14, HBA 8, HBD 4, PSA 136.01, QED 0.18
Compound (SMILES): Cl.NCC1OB(O)c2c(OCCO)ccc(Br)c21
InChIKey: QMRKGGRDTAWJNS-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 301.93
Compound (SMILES): CC(=O)N1CCC(COc2ccc3oc(-c4cc5sccc5cn4)c/c(=N\O)c3c2)CC1
InChIKey: TUWCJQPBWXKMFA-LHLOQNFPSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 449.53, ALogP 4.64, HBA 7, HBD 1, PSA 88.16, QED 0.36
Compound (SMILES): N#Cc1ccc2oc(=O)n(CCC(=O)O)c2c1
InChIKey: WIDXMPIFPXQIHT-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 232.19, ALogP 0.94, HBA 5, HBD 1, PSA 96.23, QED 0.85
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2cc(-c3ccncc3)no2)c1
InChIKey: ZKFHBBAGQQHMMG-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.44, ALogP 4.28, HBA 5, HBD 2, PSA 80.05, QED 0.5
Compound (SMILES): CN1CCN(c2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: DJBOWTBDWVSNIU-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after 30 mins in presence of [33P]-gamma-ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.36, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)ccnc2[nH]1
InChIKey: DXMJNCSUXSJYII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human Ramos cells assessed as inhibition of anti human IgM-induced calcium influx preincubated for 20 mins in dark followed by anti human IgM induction for 8 mins by FLIPR assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 439.49, ALogP 5.35, HBA 4, HBD 2, PSA 70.91, QED 0.4
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccc(-c2scc(C(=O)c3ccccc3)c2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: IFIOYCIYNUYHOU-YXZGYBPRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 800.86, ALogP 6.49, HBA 12, HBD 5, PSA 171.72, QED 0.06
Compound (SMILES): CC1(C(=O)N2CCC(c3ccc(NC(=O)N4Cc5ccccc5C4)cc3)CC2)CC1
InChIKey: DQFVWKRBMZJJHR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 403.53, ALogP 4.74, HBA 2, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): O=C(C(c1ccc(-c2cccc(Cc3cc(Cl)c(Cl)cc3Cl)c2F)cc1)P(=O)(O)O)N1CCCCC1
InChIKey: KHLREWPFGNWNJD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) using pNPP as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.81, ALogP 7.28, HBA 2, HBD 2, PSA 77.84, QED 0.24
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F
InChIKey: HJBWBFZLDZWPHF-FIBGUPNXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-R1881 from AR in human LNCaP cells preincubated for 30 mins followed by [3H]-R1881 addition measured after 30 mins by microbeta scintillation counter method
Measurement: IC50 = 15.41 nM (pChEMBL 7.809999942779541)
Descriptors: MW 477.44, ALogP 3.53, HBA 5, HBD 1, PSA 89.33, QED 0.54
Compound (SMILES): O=C(NCC(=O)N1CC2CCCC2C1)Nc1ccc2cnccc2c1
InChIKey: FOIYIHODDNPFAO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 338.41, ALogP 2.61, HBA 3, HBD 2, PSA 74.33, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2ccccc12
InChIKey: YWKSYTCBEVSAAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 542.61, ALogP 5.96, HBA 4, HBD 1, PSA 48.47, QED 0.32
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3c[nH]c4ccccc34)C2=O)ccc1O
InChIKey: RRXYMYWWBNHYGO-NCZFFCEISA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.4, ALogP 4.71, HBA 3, HBD 2, PSA 62.32, QED 0.68
Compound (SMILES): CCN(CC)c1ccc2cc(-c3ncco3)c(=O)oc2c1
InChIKey: RZAUWPGHMSFXGR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.31, ALogP 3.29, HBA 5, HBD 0, PSA 59.48, QED 0.69
Compound (SMILES): COc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1
InChIKey: WSWUJXFTOIGORT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.5, ALogP 4.78, HBA 6, HBD 2, PSA 64, QED 0.51
Compound (SMILES): Cc1ccc(O[C@H]2CN[C@H](C(=O)O)C2)c(C(=O)O)c1
InChIKey: YESCKBUNHXESRW-SCZZXKLOSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]NF608 from eGFP-fused recombinant rat full length GluK1 receptor expressed in HEK293T/17 cells by liquid scintillation counting method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 265.26, ALogP 0.89, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cccc(F)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: NMXUTLQDYLRDOB-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 579.98, ALogP 5.23, HBA 7, HBD 3, PSA 113.6, QED 0.34
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: DYXOTLQWYZTKRT-SANMLTNESA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 584.73, ALogP 4.25, HBA 8, HBD 1, PSA 97.38, QED 0.44
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)Nc1cc(F)c2c(c1)cc(C)c(=O)n2C
InChIKey: BINBUXZIKUNKAE-UHFFFAOYSA-N
Target: Bromodomain and PHD finger-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULD4
Assay: Inhibition of human BRPF3 (588 to 701 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.42, ALogP 2.67, HBA 6, HBD 1, PSA 101.19, QED 0.72
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)no2)cc1
InChIKey: VQKKJWIOTLVMRL-HNSNBQBZSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at recombinant human full length EPAC1 assessed as inhibition of EPAC1-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 508.42, ALogP 6.85, HBA 6, HBD 1, PSA 91.28, QED 0.18
Compound (SMILES): COc1ccc(C(CNC(=O)c2ccc(/C=C/c3ccccc3)cc2)n2ccnc2)cc1
InChIKey: BMXAFZUXKDHTEC-BQYQJAHWSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q07973
Assay: Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3) incubated for 25 mins in presence of Adx, AdR 1,25(OH)2D3 and NADPH by HPLC method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.52, ALogP 5.08, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CCNC(=S)NCCc1cccc2ncc(OC)cc12
InChIKey: UMKANLZVEJDZEY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.4, ALogP 2.27, HBA 3, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(-c2cncnc2)c1
InChIKey: SKUWNZMVKURLTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 324.77, ALogP 4.44, HBA 3, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CN(S(C)(=O)=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: APXFOOYBBSAICN-JTHBVZDNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 548.64, ALogP 1.51, HBA 8, HBD 2, PSA 146.21, QED 0.32
Compound (SMILES): O=C[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1
InChIKey: UMSQBDSZIBHKTM-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 393.87, ALogP 4.46, HBA 3, HBD 1, PSA 55.4, QED 0.57
Compound (SMILES): Cc1cc(N(Cc2ccc(/C=C/CN3CCC(N4CCCCC4)CC3)cc2)CC(C)(C)C)nc(C)n1
InChIKey: YXYXITFQYVDYLE-MDZDMXLPSA-N
Target: G-prodeshotein coupled receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P46093
Assay: Antagonist activity at human GPR4 expressed in human HeLa cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.75, ALogP 6.11, HBA 5, HBD 0, PSA 35.5, QED 0.45
Compound (SMILES): O=C(NCCCCCCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O)c1ccc(Nc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIKey: ZUZBRSBHYNTKJU-ULJHMMPZSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Binding affinity to recombinant full-length N-terminal hexahistidine-tagged c-Myc (353 to 437 residues) bHLH-ZIP domain (unknown origin) expressed in Escherichia coli BL21 DE3 (pLysS) by fluorescence polarization assay
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 604.62, ALogP 6.04, HBA 10, HBD 2, PSA 160.57, QED 0.08
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C3CC3)ccn2)c1
InChIKey: KINJDOYURKOJNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 421.53, ALogP 4.95, HBA 6, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): NP(=O)(OCCCCOc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)N(CCCl)CCCl
InChIKey: NMKALLBHRSIRRM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 670.94, ALogP 7.77, HBA 7, HBD 2, PSA 111.83, QED 0.07
Compound (SMILES): COc1c(Br)cc2cc(C(=O)O)c(=O)oc2c1Br
InChIKey: ZOKHPBNWSIXUEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 377.97, ALogP 3.02, HBA 4, HBD 1, PSA 76.74, QED 0.81
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)c1cccc(Cl)c1
InChIKey: JEDANACNVMASCD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 523.06, ALogP 5.53, HBA 7, HBD 2, PSA 75.72, QED 0.3
Compound (SMILES): CCC(CC)Nc1cc(C)nc2c(-c3ccc(C)cc3Cl)c(C)nn12
InChIKey: QXIXFMIPQIRYOC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I-Tyr0]-CRF from recombinant human CRF1 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 356.9, ALogP 5.58, HBA 4, HBD 1, PSA 42.22, QED 0.65
Compound (SMILES): O=S(=O)(Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)c1)NCc1ccccc1
InChIKey: WROOYRSVOXEXCW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 11561 nM (pChEMBL 4.940000057220459)
Descriptors: MW 467.57, ALogP 4.58, HBA 7, HBD 4, PSA 111.55, QED 0.28
Compound (SMILES): CCCCCCOc1c2cc(NC(=N)N)cc1Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(NC(=N)N)cc(c1OCCCCCC)Cc1cc(cc(NC(=N)N)c1)C2.Cl.Cl.Cl.Cl
InChIKey: MROBWVIRFFMIPA-UHFFFAOYSA-N
Target: Toll-like receptor 4/MD-2/CD14 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08571
Assay: Binding affinity to CD14/MD2 (unknown origin) expressed in HEK-Blue cells co-expressing TLR4 assessed as inhibition of LPS-induced TLR4 signaling preincubated for 30 mins followed by LPS stimulation measured after overnight incubation by secreted embryonic alkaline phosphatase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 889.21, ALogP 9.46, HBA 7, HBD 12, PSA 275.29, QED 0.02
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: FXGOMJXGESCWPD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 447.55, ALogP 3.1, HBA 8, HBD 4, PSA 114.1, QED 0.44
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc[nH]1
InChIKey: UKBOFKJNWJETFB-CMDGGOBGSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human CYP1A1 bound to yeast microsomal membrane using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 227.26, ALogP 2.92, HBA 2, HBD 1, PSA 42.09, QED 0.64
Compound (SMILES): CS(=O)(=O)NC(=O)[C@H]1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: UTFDTGYMNKCNRG-MSOLQXFVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 601.61, ALogP 3.99, HBA 9, HBD 3, PSA 161.44, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)/C(Cl)=C(\Cl)c2cccnc2)cc1
InChIKey: LBBCGPBNWBUZNU-VHEBQXMUSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.29, ALogP 4.7, HBA 4, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: GIPQLXQKJNGLLA-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.39, ALogP 0.78, HBA 6, HBD 4, PSA 161.31, QED 0.37
Compound (SMILES): Cc1ccccc1C(=O)c1ccc(N2CCC[C@H]2CC(=O)O)cc1
InChIKey: MSLNMZLFQLWPSI-KRWDZBQOSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 323.39, ALogP 3.67, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCNc1cc(N2CCN(C(=O)c3ccc(CC)cc3)CC2)ccc1[N+](=O)[O-]
InChIKey: INDZNFYWJKSYQF-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human dCTPase 1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 382.46, ALogP 3.55, HBA 5, HBD 1, PSA 78.72, QED 0.61
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2C)cc1OC1CCCC1
InChIKey: PFSUHPSEYSMZCB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 339.44, ALogP 4.26, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3ccoc3)n3cnnc23)cc1
InChIKey: QHMXUQUHMYTQSI-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.41, ALogP 3.06, HBA 7, HBD 1, PSA 71.49, QED 0.58
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCN3CCC(C4CC(F)C4)CC3)c2c(=O)n1-c1ccccc1
InChIKey: VYQSWZJQBOBWMM-SDZHOWIXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 602.72, ALogP 4.78, HBA 9, HBD 1, PSA 116.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1nc(-c2cccs2)cc(-c2cccs2)n1
InChIKey: USFFAPJUOLEKKT-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 322.44, ALogP 3.34, HBA 6, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2c(c1)c1nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c1n2C
InChIKey: DIWCKMVPGWRSRR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 587.79, ALogP 6.72, HBA 7, HBD 2, PSA 98.02, QED 0.11
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)Nc1ccc(C(=O)O)cc1)N(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)CC2
InChIKey: FRZNVDOMOZEZEQ-BJMVGYQFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 553.97, ALogP 3.66, HBA 8, HBD 2, PSA 154.1, QED 0.34
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3ccccc3Cl)c3ccccc23)S1
InChIKey: NDYJWTSPTOUSRF-MFOYZWKCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 368.85, ALogP 4.67, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): Cc1[nH]c2ncnc(N[C@H]3CC[C@H](N(C)C)CC3)c2c1C
InChIKey: KZQFVVXWGJWYKK-JOCQHMNTSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 287.41, ALogP 2.86, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): COc1ccc2c(c1)[C@@H]1C[C@]1(C(=O)N1[C@@H]3CC[C@H]1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21
InChIKey: ZTTKEBYSXUCBSE-QDFUAKMASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence-based thallium flux assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 659.85, ALogP 4.69, HBA 7, HBD 1, PSA 104.19, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc2C1=O)B(O)O
InChIKey: QFRRATPZZZKVAM-SFTDATJTSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 451.33
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCN(Cc1ccncc1)Cc1ccncc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ZEEABZKRGAFENX-NOCHOARKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 546.76, ALogP 5.75, HBA 6, HBD 1, PSA 57.18, QED 0.23
Compound (SMILES): O=C(N[C@@H](c1ccccc1)C(F)(F)F)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12
InChIKey: OTPMKDLEGDWPCS-XIFFEERXSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 654.7, ALogP 8.4, HBA 4, HBD 1, PSA 48.47, QED 0.2
Compound (SMILES): O=C(NCc1cccs1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccs5)cnc34)cccc2c1
InChIKey: AEWRJZQAZXRVBK-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 598.8, ALogP 7.57, HBA 8, HBD 2, PSA 83.98, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)NCC2NCCc3ccccc32)cc1C
InChIKey: VWJLMWIMGWFRII-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 294.4, ALogP 2.92, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12
InChIKey: BIGMVPGNLCXHRW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as reduction in 4-hydroxyquinolone production using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.2, ALogP 4.31, HBA 4, HBD 0, PSA 63.23, QED 0.64
Compound (SMILES): Cc1cc(OCCCn2ccc3cc(OCc4ccccc4C(=O)O)ccc32)cc(C)c1Cl
InChIKey: XNENLWGUIGBLAZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)CC3CCNCC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: UNSAISCBUIYRDT-ZEQRLZLVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 387.53, ALogP 3.97, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): CC(=O)N1C[C@H](S(=O)(=O)c2ccc(OCc3cc(C)nc4c3CCCC4)cc2)C[C@@H]1C(=O)NO
InChIKey: BRQTUHSEKFOXBN-NFBKMPQASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.58, ALogP 2.12, HBA 7, HBD 2, PSA 125.9, QED 0.47
Compound (SMILES): CC(C)c1nc(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)cs1
InChIKey: KXNTXKVUCIEALQ-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 463.43, ALogP 5.62, HBA 6, HBD 1, PSA 50.28, QED 0.51
Compound (SMILES): CC(=O)c1nc([N+](=O)[O-])c(Sc2ccc(F)cc2F)s1
InChIKey: VZPOEXJUGGDHNN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) using Ub-Rho as substrate preincubated for 30 mins followed by substrate addition and subsequent incubation in dark for 3 hrs by fluorescence assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 316.31, ALogP 3.68, HBA 6, HBD 0, PSA 73.1, QED 0.49
Compound (SMILES): COCCN(CC1CCCN(Cc2ccccc2)C1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: NIHBOOKOQZGYSF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse BChE by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.62, ALogP 4.39, HBA 4, HBD 0, PSA 49.85, QED 0.48
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2S(=O)(=O)C(F)(F)F)cc1
InChIKey: VFGMBWVTYUFYPM-MERQFXBCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 378.38, ALogP 0.9, HBA 4, HBD 3, PSA 116.35, QED 0.52
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@]3(F)CN(c4nc5ccccc5o4)C[C@@]3(F)C2)c1
InChIKey: NINDNNCRDYFQQU-ZRZAMGCNSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.45, ALogP 3.11, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): O=C(NO)c1cccc(-c2csc(CSc3ccccc3)n2)c1
InChIKey: KWDXMPXINALNFB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.45, ALogP 4.22, HBA 5, HBD 2, PSA 62.22, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(F)cc(F)c1O2
InChIKey: APDGRTPKZUWEKY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 (unknown origin) using biotinylated acetyl-histone H4 as substrate by AlphaLisa assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.51, ALogP 4.63, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)NCCNC(=O)OCc1cc(Cl)cc(Cl)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RGSSNYYHNQIMAB-ZSCMZCBDSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells assessed as decrease in choline release from LPC measured every 30 secs for 90 mins by HVA based fluorescence assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 637.69, ALogP 6.74, HBA 5, HBD 4, PSA 107.89, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(Cl)cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: KFZFISVIQSCUCO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 560.06, ALogP 4.37, HBA 9, HBD 2, PSA 104.62, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc(C(C)(C)C)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ZMJAPADBKIMCCH-BXHYZMNOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 792.5 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1245.51
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(C(=O)NCCO)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: AZHGXAJGYOMYKJ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) assessed using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 494.48, ALogP 0.12, HBA 7, HBD 4, PSA 142.52, QED 0.33
Compound (SMILES): c1cc(-c2cn(CCC3CC3)c3cnccc23)ccn1
InChIKey: BQHLLYYLOWNJKJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full-length recombinant human His-tagged GSK3B recombinant in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 263.34, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.71
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1
InChIKey: HARRKNSQXBRBGZ-GVKWWOCJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-4/beta3/delta (PROTEIN COMPLEX), Homo sapiens
UniProt: O14764
Assay: Positive allosteric modulation of GABAA receptor alpha4beta3delta (unknown origin) expressed in CHO cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by manual patch clamp assay
Measurement: EC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 409.57, ALogP 4.34, HBA 5, HBD 1, PSA 78.91, QED 0.81
Compound (SMILES): CSc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br
InChIKey: ITPOEXNEQOEMQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 494.48, ALogP 4.11, HBA 6, HBD 0, PSA 45.55, QED 0.5
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3COC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: STQWVQNLHJHEFT-PZJWPPBQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 457.51, ALogP 1.92, HBA 7, HBD 3, PSA 126.85, QED 0.37
Compound (SMILES): C[C@H]1CN(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C(C)(C)O1
InChIKey: SHKYAELFWYZOMT-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) after 60 mins using fluorescein-labeled kinase tracer by HTRF assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC1
InChIKey: KNXFGMRPYKWMTO-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.56, ALogP 6.26, HBA 3, HBD 1, PSA 59.37, QED 0.52
Compound (SMILES): Cc1ccccc1Nc1nc2ccccc2n2nnnc12
InChIKey: KGWMQKYMDTVWSU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 276.3, ALogP 2.72, HBA 6, HBD 1, PSA 68, QED 0.61
Compound (SMILES): CCOC(=O)[C@@H]1C[C@@H]1Cc1c(Br)c(Br)c(OC)c(OC)c1Br
InChIKey: HBSUSNOAQHGZPQ-HTQZYQBOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 using para-nitrophenylacetate as substrate measured over 3 mins by UV-vis spectrophotometric method
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 501.01, ALogP 4.73, HBA 4, HBD 0, PSA 44.76, QED 0.42
Compound (SMILES): CN(C)CCn1cc(-c2ccn3c(-c4ccc(C(N)=O)c(OCc5ccc(C(F)(F)F)cc5)c4)cnc3c2)cn1
InChIKey: OOSGLLFJSREBMF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 548.57, ALogP 5.12, HBA 7, HBD 1, PSA 90.68, QED 0.28
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCC(c4ccccc4)C3)[nH]c(=O)c2s1
InChIKey: WVDSPMABZYFEEH-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.5, ALogP 3.67, HBA 5, HBD 2, PSA 77.67, QED 0.56
Compound (SMILES): CCCCCc1c(-c2ccc(C(F)(F)F)cc2)c(=O)c2cc([N+](=O)[O-])ccc2n1Cc1ccc(OC)cc1
InChIKey: NSTYPBJWXZMOPL-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 524.54, ALogP 7.39, HBA 5, HBD 0, PSA 74.37, QED 0.13
Compound (SMILES): CCS/C(N)=N\C(=N/S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AUKQWTDOTAXTQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 560.53, ALogP 5.61, HBA 4, HBD 1, PSA 100.48, QED 0.32
Compound (SMILES): CCOc1cc(/C=C2\Oc3ccc(N)cc3C2=O)ccc1O
InChIKey: FDPUZRVMPWKWJI-PXNMLYILSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 297.31, ALogP 2.99, HBA 5, HBD 2, PSA 81.78, QED 0.67
Compound (SMILES): COC(=O)c1scc(-c2ccc(NC(=O)Cc3c(Cl)cccc3Cl)cc2)c1OC
InChIKey: CQUBWEJOPKPDHC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using pNPP substrate
Measurement: IC50 = 16320 nM (pChEMBL 4.789999961853027)
Descriptors: MW 450.34, ALogP 5.7, HBA 5, HBD 1, PSA 64.63, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(Nc2cc(Nc3cccc(S(=O)(=O)NC)c3)ncn2)c1
InChIKey: QWZZLPLERLAQAL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 448.53, ALogP 1.78, HBA 8, HBD 4, PSA 142.18, QED 0.41
Compound (SMILES): CCOP(=O)(OCC)C(CO)CCc1ccccc1
InChIKey: WDEDQBGGFKXLQY-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of Pseudomonas aeruginosa 6His-tagged GIM-1 (Q19 to D250 residues) expressed in Escherichia coli BL21 Star(DE3) pLysS using nitrocefin as substrate preincubated for 5 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.31, ALogP 3.25, HBA 4, HBD 1, PSA 55.76, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)N)[C@@H](C)CC)C(=O)NCC(N)=O
InChIKey: OZUJXEXKIYCYOP-QPZZXYADSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Displacement of [125I]-human ANP from human NPR-1 incubated for 2 hrs by top count method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1066.28
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C)C(C)C
InChIKey: ZANBORKJTLDUCX-LOYHVIPDSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 650.77, ALogP 4.44, HBA 10, HBD 4, PSA 163.46, QED 0.21
Compound (SMILES): Cc1nncn1C1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DALQHZZOEYFELJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of ATP by HTRF method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.66, ALogP 4.41, HBA 9, HBD 1, PSA 87.99, QED 0.37
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: FGWYTKNQZADWFN-NKEBBNOXSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55040
Assay: Agonist activity at mouse NMUR1 expressed in HEK293 cells assessed as induction of calcium mobilization after 18 hrs by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 938.13, ALogP 1.67, HBA 9, HBD 13, PSA 329.39, QED 0.03
Compound (SMILES): CC(C(=O)NCc1ccc(C(C)(C)C)nc1N1CCC(Cc2ccccc2)CC1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PAHBMSQYMNSTGR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHOK1 cells assessed as inhibition of capsaicin induced calcium influx pretreated for 6 mins followed by capsaicin addition by Fluo-4/Pluronic F127 probe based FLIPR method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 580.77, ALogP 5.77, HBA 5, HBD 2, PSA 91.4, QED 0.34
Compound (SMILES): N#C/N=C(/NCc1ccccc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: PMBYPLNXTHAYLO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.17, HBA 2, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): N#CCCC[S+]([O-])c1sc2nc(-c3cccs3)cc(-c3ccccc3)c2c1N
InChIKey: NKABCRZZRGTSIZ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 423.59, ALogP 5.69, HBA 6, HBD 1, PSA 85.76, QED 0.32
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): Cc1ccc(O)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: AUXKLBYDMHPMOV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of recombinant human 17beta-HSD2 expressed in HEK293 cells using estradiol as substrate after 10 mins in presence of radiolabeled tracer substrate by scintillation counting method
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 319.43, ALogP 3.8, HBA 3, HBD 2, PSA 66.4, QED 0.85