lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CN(CCCCc3ccccc3)C[C@]2(C)O1
InChIKey: WMHKUVLIFMBFOS-FYKMYLNBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain membrane sigma 1 receptor assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.51, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): O=C1NC(Nc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RYWACTNAXCMTTN-GHXNOFRVSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.37, ALogP 2.63, HBA 6, HBD 2, PSA 79.27, QED 0.71
Compound (SMILES): CCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: IQMMNGJGKCIYKV-QYEUDVQTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1642.96
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCc5[nH]cnc5C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: WMKMNMBGLYSSCF-GRXQJBFDSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.47, ALogP -0.66, HBA 11, HBD 4, PSA 173.23, QED 0.31
Compound (SMILES): CC(C)N1CCN(Cc2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIKey: JYRRTOFZIGEMAN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 546.72, ALogP 5.91, HBA 9, HBD 2, PSA 82.1, QED 0.28
Compound (SMILES): O=C(O)c1ccc(COc2cccc3c2CCC3)cc1F
InChIKey: ZRJAMDGBKIOVBS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human GAL4-fused RXRalpha LBD expressed in human HEK293T cells cotransfected with pFR-Luc and pRL-SV40 assessed as increase in luciferase activity incubated for 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 286.3, ALogP 3.59, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): Cn1ncc2c(NC3CC(Cl)(Cl)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: SJIHNKXCKMLLOR-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 406.32, ALogP 3.22, HBA 7, HBD 3, PSA 93.68, QED 0.54
Compound (SMILES): CCc1ccc(-c2c(Cl)cc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2Cl)cc1C#N
InChIKey: SAPXSQQJGDAOMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as increase in recruitment of europium-labeled SRC1 coactivator peptide incubated for 1 hr by dual FRET assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.44, ALogP 6.07, HBA 4, HBD 1, PSA 87.03, QED 0.43
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CN)(c2ccc(Cl)cc2F)[C@H]1c1cccc(C(F)(F)F)c1
InChIKey: QPQCSMOYZYMLEP-QZIGDIDDSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 636.09, ALogP 6.6, HBA 5, HBD 4, PSA 113.68, QED 0.21
Compound (SMILES): NC(=O)c1ccccc1NCc1cccc(NC(=O)Nc2cccc(Br)c2)c1
InChIKey: XWIGUMPDQVWUGH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 439.31, ALogP 4.8, HBA 3, HBD 4, PSA 96.25, QED 0.44
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccccc2)C(C)(C)C1
InChIKey: XAHQMSAMVAEUFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 391.52, ALogP 3.78, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C(=O)O)cc(-c3ccc(N4CCOCC4)cc3)c12
InChIKey: CCRPWWJBCABNNK-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-tagged CFTR F508del mutant in human CFBE41o- cells assessed as rescue trafficking by measuring increase in membrane expression incubated for 3 days followed by incubated with chemiluminescent HRP substrate measured after 15 mins by CSE-HRP assay
Measurement: EC50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 414.47, ALogP 3.93, HBA 6, HBD 1, PSA 80.48, QED 0.55
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3sccc3c2=O)cc1
InChIKey: FJDUXHSNWVHSQF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.4, ALogP 2.04, HBA 6, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COc1cccc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1Cc1ccccc1
InChIKey: TXTAIQUQZZKTCQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by beta scintillation counter method
Measurement: Ki = 343.5 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.51, ALogP 4.98, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Cc1ccccc1[C@H]1Nc2[nH]nc(C)c2[C@@H](O)[C@@H]1n1nnc2ccccc21
InChIKey: CEPIINMRMLYIJO-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.42, ALogP 3.21, HBA 6, HBD 3, PSA 91.65, QED 0.51
Compound (SMILES): COc1cc2oc3c(c2cc1C)CCN(CC(=O)Nc1ccc(C(=O)NO)cc1)C3
InChIKey: MBHZZBWXSVRFTL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic Boc-Lys (aetyl)-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by measuring fluorescence intensity using multimode microplate reader
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.44, ALogP 2.87, HBA 6, HBD 3, PSA 104.04, QED 0.44
Compound (SMILES): C[C@H]1CC[C@@H](OC(=O)Cc2ccncc2)CC1
InChIKey: NKAHXGOZOPYCMD-BJHJDKERSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1999.86 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.31, ALogP 2.75, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc3c(cc2OC)CCN(C)C3)nc2[nH]ccc12
InChIKey: KWLZWFQMXICBNW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 using myelin basic protein and [gamma33P]ATP as substrate incubated for 40 mins in presence of Mg/ATP by radiometric scintillation counting analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 563.73, ALogP 5.25, HBA 8, HBD 3, PSA 115.48, QED 0.23
Compound (SMILES): COc1ccc2sc(C(=O)NNc3cccc(Br)c3)cc2c1
InChIKey: CEKFDDXVBDQCDW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 using GRSRSRSRSRSRSRS as substrate incubated for 15 mins in presence of ATP by gamma32P-ATP based analysis
Measurement: IC50 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 377.26, ALogP 4.43, HBA 4, HBD 2, PSA 50.36, QED 0.66
Compound (SMILES): O=C(c1cc2ccccc2s1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: ABSPRBVTBQXVOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.45, ALogP 4, HBA 3, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): O=C1CC2(CN(CCCc3ccccc3)C2)CN1c1ccccc1
InChIKey: IOORBZWHARDCGX-UHFFFAOYSA-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 membrane at 1 uM by liquid scintillation counting analysis relative to control
Measurement: Ki = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 320.44, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(N2CCN(Cc3ccc(C(=O)NCCc4ccc(F)cc4)cc3)CC2)s1
InChIKey: MOHIBYIMLZRBFF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GLS1 (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 558.68, ALogP 4.15, HBA 7, HBD 2, PSA 90.46, QED 0.3
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(Nc2ccccc2Cl)ncc1C(=O)N1CCOCC1
InChIKey: GCSXGOBBXZOGNV-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 522.03, ALogP 2.09, HBA 8, HBD 5, PSA 140.74, QED 0.22
Compound (SMILES): CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)n2c(nc3cc(F)ccc32)N1
InChIKey: GUOCHKDKIYBOCX-QGZVFWFLSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 355.37, ALogP 4.01, HBA 6, HBD 1, PSA 69.29, QED 0.72
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)nc2c(N[C@H]3CCCNC3)ncnc12
InChIKey: APCOQQQUKUHJIZ-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged full-length human HPK1 expressed in baculovirus infected Sf21 cells using MBP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins in presence of ATP by ADP-glo assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 366.4, ALogP 2.09, HBA 6, HBD 3, PSA 105.82, QED 0.65
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)c2cc3c(C(F)(F)F)nn(C)c3[nH]c2=O)n1
InChIKey: ADIIHOLPIKBXOI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human recombinant ASK1 using MBP as substrate preincubated for 1 hr followed by reagent addition incubated for 40 mins by ATP-Glo kinase assay
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 446.39, ALogP 2.77, HBA 8, HBD 2, PSA 123.38, QED 0.5
Compound (SMILES): CCN(CC)CC(=S)SSC(=S)N(CC)CC
InChIKey: FBRVECRAOOLMLO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 310.58, ALogP 3.66, HBA 5, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): CC(C)(NC(=O)OCCN1CCCCC1)c1csc(-c2ccc(F)cc2)n1
InChIKey: ZCVCEIQWZBSWOO-UHFFFAOYSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of N-terminal 6-his tagged TEV fused full length human NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-Codonplus(DE3)-RIL cells using GPKRIA peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured immediately by SAHH-coupled fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 4.4, HBA 5, HBD 1, PSA 54.46, QED 0.79
Compound (SMILES): O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)N(CCc2ccccc2)Cc2ccc(F)cc2)N1
InChIKey: NGCNTSFHNCDCDJ-FIXSFTCYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 997.2 nM (pChEMBL 6)
Descriptors: MW 455.6, ALogP 4.12, HBA 3, HBD 2, PSA 61.44, QED 0.42
Compound (SMILES): C=CC(=O)Nc1cc(CNc2nc(Nc3ccc(N4CCOCC4)c(OCC)c3)c(C(N)=O)c3nccn23)ccc1Cl
InChIKey: QEUXKVWKZQUBQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using ULight-TK peptide as substrate incubated for 120 mins in presence of ATP by Lance Ultra Kinase assay
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 591.07, ALogP 4.2, HBA 10, HBD 4, PSA 148.14, QED 0.19
Compound (SMILES): CN1C(=O)c2cccc3c2C1=Cc1cccnc1N3Cc1ccc(S(C)(=O)=O)cc1
InChIKey: GDSUIVDJTFWZNX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal his-tagged human recombinant BRD4 BD2 (44 to 460 residues) expressed in Escherichia coli using biotinylated H4K5acK8acK12acK16ac peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by Alphascreen analysis
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 417.49, ALogP 3.72, HBA 5, HBD 0, PSA 70.58, QED 0.65
Compound (SMILES): C[C@]1(c2ccc(C#N)cc2F)Oc2cccc(N3CCN(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@H]4CC[C@H]43)c2O1
InChIKey: SHBYBIQUGREXHG-NAOALNEBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO-K1 cells assessed as increase in cAMP accumulation by HTRF method
Measurement: EC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 627.65, ALogP 5.17, HBA 9, HBD 1, PSA 113.08, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c3ccccc3nn2Cc2ccccc2)cc1
InChIKey: CCEOESOKIYPYPF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 385.42, ALogP 3.71, HBA 4, HBD 2, PSA 84.22, QED 0.53
Compound (SMILES): CNc1n[nH]c2ccc(-c3nnc4n3C(c3ccc(Cl)cc3)CC4)cc12
InChIKey: IKWJMCVFMQHZBD-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 364.84, ALogP 4.05, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)NC3CCCC3)CC2)n1
InChIKey: OTITYXOIQBKCBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 647.78, ALogP 3.19, HBA 12, HBD 1, PSA 113.77, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)c2cc(CC4CC4)ccc2n3CCF)cc1
InChIKey: UQNCCNBBSDCYHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.62, ALogP 5.44, HBA 4, HBD 1, PSA 68.17, QED 0.34
Compound (SMILES): CN(C)CCNCc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1F
InChIKey: YMMVVFFRNSLEMO-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (530 to 910 residues) (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 432.55, ALogP 4.05, HBA 5, HBD 2, PSA 60.08, QED 0.39
Compound (SMILES): CCC[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GCKWYFBGGLOCKL-OULDWOJKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 expressed in HEK-Blue hTLR2 cells as SEAP expression incubated for 16 hrs by SEAP-based plate reader analysis
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 791.99, ALogP 5.88, HBA 5, HBD 3, PSA 127.92, QED 0.16
Compound (SMILES): COCC1(CN[C@@H]2C[C@H]2c2ccccc2)CCN(C2(C(=O)O)CCC2)CC1
InChIKey: PGXHZGDKDICAAG-RBUKOAKNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.51, ALogP 2.87, HBA 4, HBD 2, PSA 61.8, QED 0.73
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(C(=S)SCC(=O)N3CCN(C4CCCC4)CC3)CC2)n1
InChIKey: POVXOIDMYNXYMG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal GST-fused full-length human PI3Kalpha (1 to 1068 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 716.88, ALogP 3.22, HBA 13, HBD 0, PSA 108.22, QED 0.32
Compound (SMILES): Nc1nc(N2CCN(C3CCCCC3)CC2)ncc1C(=O)Nc1ccccc1
InChIKey: AMLHUGJXGOVKLV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 380.5, ALogP 2.77, HBA 6, HBD 2, PSA 87.38, QED 0.85
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1cc(OC)c(OC)cc1OC
InChIKey: LMQGNHWQIXYVJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 4623 nM (pChEMBL 5.329999923706055)
Descriptors: MW 488.5, ALogP 3.74, HBA 9, HBD 2, PSA 135.41, QED 0.43
Compound (SMILES): N#Cc1ccc(Cn2cc(Cn3ccnn3)c3ccccc32)cc1
InChIKey: GHHODHJMCKHSQV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 140.93 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.36, ALogP 3.2, HBA 5, HBD 0, PSA 59.43, QED 0.58
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1c(F)cc(-c2ccn[nH]2)cc1Cl
InChIKey: NYJVSSFWJWEROY-IBFMDKPJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 434.85, ALogP 4.02, HBA 3, HBD 3, PSA 69.81, QED 0.58
Compound (SMILES): COc1cnc(C)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@H]2COC3(CC3)C2)s1
InChIKey: UAAGBBJRUCPPCN-CYBMUJFWSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 471.51, ALogP 3.71, HBA 9, HBD 1, PSA 108.35, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2ccc3c(C#N)c(O)c(C(=O)CCC(=O)O)nc3c2)c1
InChIKey: IKCOQNONDZLACS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of human recombinant KDM5B assessed as decarboxylation of [1-14C] alphaKG by measuring 14CO2 release using H3K4me3 as substrate incubated for 1 hr
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.4, ALogP 4.14, HBA 5, HBD 2, PSA 111.28, QED 0.65
Compound (SMILES): Cn1cc(CNC(=O)[C@@H]2Cc3cccc(c3)Oc3cccc(c3)C[C@H](N3CCCC3=O)C(=O)N[C@@H](CCN3CCCCC3)C(=O)N2)cn1
InChIKey: CTIMTWIPPQWTDF-CPCREDONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 655.8, ALogP 2.46, HBA 8, HBD 3, PSA 137.9, QED 0.36
Compound (SMILES): COc1cncc(-c2c[nH]c3ncc(NC(=O)c4ccc(Cl)cc4OC)cc23)c1
InChIKey: FEVGWDHBNRPKDD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.85, ALogP 4.55, HBA 5, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC[N+](CC)(CCCCCn1c(=O)cc(C)n(CCCCn2c(C)cc(=O)n(C)c2=O)c1=O)Cc1ccccc1C(F)(F)F.[Br-]
InChIKey: KGABODYXROLXHW-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Perkin elmer based spectrophotometer analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 620.74, ALogP 4.21, HBA 8, HBD 0, PSA 88, QED 0.19
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)NC(=O)c2cc3cc(Oc4ccc(Cl)c(Cl)c4)ccc3[nH]2)cc1
InChIKey: KYGZEUABDPNPLO-UHFFFAOYSA-N
Target: Galectin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00214
Assay: Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 505.34, ALogP 5.08, HBA 5, HBD 3, PSA 125.56, QED 0.34
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(Br)cc5)C4)ncnc3n2)cc1F
InChIKey: IZUVOQRKOHMQEY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 523.41, ALogP 4.56, HBA 6, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): C[C@@H](NCC1CN(C(=O)c2ccccc2)c2ccccc2O1)c1cccc2ccccc12
InChIKey: ITAIBTXZRIKAES-PPUHSXQSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.53, ALogP 5.6, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2cc(Br)[nH]c12
InChIKey: FNXKUVSFZIJUJO-SFSJZPCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 564.48, ALogP 4, HBA 5, HBD 4, PSA 97.82, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(NC4CCCCC4)c23)c1
InChIKey: XUIURFLOJOHYAI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant wild type EGFR (G696 to G1022 residues) (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 438.53, ALogP 6.43, HBA 5, HBD 2, PSA 80.05, QED 0.34
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCCNC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1F
InChIKey: HWPWKJVXCZOBMS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 539.65, ALogP 5.73, HBA 6, HBD 3, PSA 113.69, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2C[C@H]2NCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)cc1
InChIKey: WOVYFSFWXVSASO-IZZNHLLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR receptor expressed in HEK293T cell membrane assessed as inhibition constant incubated for 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 428.58, ALogP 4.61, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CN(C)CCCOc1ccc(-c2cc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)n[nH]2)cc1
InChIKey: CTEPLIQZBYEVIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 502.62, ALogP 6, HBA 6, HBD 3, PSA 108.31, QED 0.24
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: UBTALGWXQPDADO-INIZCTEOSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 455.47, ALogP 1.38, HBA 7, HBD 5, PSA 180.4, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc(S(N)(=O)=O)cc2)cnc1-c1ccnc2ccccc12
InChIKey: FGOXCLFZEUIMFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA XII (30 to 291 residues) expressed in escherichia coli BL21 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 247.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.45, ALogP 3.92, HBA 4, HBD 1, PSA 85.94, QED 0.59
Compound (SMILES): Cc1ccccc1Oc1ccnc(NC2CCN(C(=O)c3cc4cc(NS(C)(=O)=O)ccc4[nH]3)CC2)n1
InChIKey: IBTBOLCMAAFURS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using [2,8-3H]dGTP as substrate by fluorescence based assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 520.62, ALogP 4.15, HBA 7, HBD 3, PSA 129.31, QED 0.33
Compound (SMILES): O=C(c1ccc(/N=N/c2ccccc2)cc1Cl)N1Cc2cccn2Cc2ccccc21
InChIKey: UIZFEVDAZJQEKK-BYYHNAKLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells compound pre-illuminated for 10 mins with light at 435 nm and further incubated for 1 hr by HTRF assay
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 426.91, ALogP 6.77, HBA 4, HBD 0, PSA 49.96, QED 0.33
Compound (SMILES): COc1cn(C(C[C@@H]2CCCCO2)C(=O)NC23CC(C(=O)O)(C2)C3)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIKey: MIJGDANHNDSJAQ-LHOAVNRNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 525.99, ALogP 3.67, HBA 7, HBD 2, PSA 130.65, QED 0.54
Compound (SMILES): Cc1cccc(NC(=O)CN(Cc2ccccc2)Cc2ccco2)c1C
InChIKey: BNWLDGSYYZSBGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.45, ALogP 4.54, HBA 3, HBD 1, PSA 45.48, QED 0.68
Compound (SMILES): Cn1nccc1CNc1nc(N)nc2nc(-c3cc[nH]n3)ccc12
InChIKey: MRKUOIJUAJQGNJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at NLRP3 in human THP-1 cells assessed as LPS-stimulated IL-18 release incubated for 24 hrs
Measurement: EC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.35, ALogP 1.34, HBA 8, HBD 3, PSA 123.22, QED 0.52
Compound (SMILES): O=C(O)/C=C/c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIKey: UJHITBMWYDKLJI-VAWYXSNFSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at full length human RXR alpha expressed in HEK293T cells measured after 16 hrs by Dual-glo luciferase assay
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 291.31, ALogP 4.11, HBA 3, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CN(C)Cc1cccc(-c2ccc(=O)n(Cc3ccc(C(=O)Nc4ccccc4N)cc3)n2)c1
InChIKey: UEWXAGAFIKCFCJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 73.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 453.55, ALogP 3.85, HBA 6, HBD 2, PSA 93.25, QED 0.41
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CC5CCNCC5)cc4)c(F)c3)c2cc1OC
InChIKey: FCZFHWYFBSYWFI-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 530.6, ALogP 6.37, HBA 6, HBD 3, PSA 93.74, QED 0.25
Compound (SMILES): COc1ccc(/C=C/C2=NN(CCCCN)C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3cc(C(=O)NCCOc4ccccc4)ccc32)cc1.Cl
InChIKey: LYSHBAOMKZNXAL-LHSXHHQOSA-N
Target: Beta-arrestin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49407
Assay: Agonist activity at RLucII/GFP10-tagged beta-arrestin-1 (unknown origin) recruitment expressed in HEK293 cells co-expressing human UT assessed as beta-arrestin recruitment by BRET assay
Measurement: EC50 = 0.4898 nM (pChEMBL 9.3100004196167)
Descriptors: MW 693.85, ALogP 7.77, HBA 6, HBD 2, PSA 109.49, QED 0.11
Compound (SMILES): CCCCCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O
InChIKey: FZZTWGWSVOXHQL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Binding affinity to human CYP1A1 assessed as inhibition of conversion of 7-ethoicyresorufin into fluorescent resorufin by measuring inhibition constant preincubated for 5 mins followed by NADH addition measured every minute for 15 mins by EROD assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.57, ALogP 3.91, HBA 7, HBD 0, PSA 94.61, QED 0.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)CSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KKOGSYFOUSOHKE-XDODRLFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]diprenorphine from mouse KOR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1735.17
Compound (SMILES): CC[C@@H](C)[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: UEKFIMXUGFGUOD-LXJHIKCTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1167.47
Compound (SMILES): NC(=O)C[C@H](NC(=O)c1c[nH]nc1-c1ccccc1)c1ccccc1Cl
InChIKey: WDHWVOPEHZJTPH-INIZCTEOSA-N
Target: DDB1- and CUL4-associated factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4B6
Assay: Binding affinity to biotinylated human DCAF1 (1038 to 1400 residues) expressed in baculovirus infected in Sf9 insect cells assessed as dissociation constant measured for 60 secs by SPR analysis
Measurement: Kd = 21940 nM (pChEMBL 4.659999847412109)
Descriptors: MW 368.82, ALogP 3.08, HBA 3, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): CCc1cccc(CC)c1/N=C1\CNC(=N)N1CC
InChIKey: GZMVQVSQIOXOOH-QGOAFFKASA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 258.37, ALogP 2.7, HBA 2, HBD 2, PSA 51.48, QED 0.87
Compound (SMILES): CN(c1ncccc1CNc1ccnc(-c2nc3ccc(C#N)cc3[nH]2)n1)S(C)(=O)=O
InChIKey: NLVVTXFNPRNRRC-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of human SRPK1 using GRSRSRSRSR as substrate in presence of [gamma-33p]-ATP by radiometric hotspot kinase assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 434.49, ALogP 2.29, HBA 8, HBD 2, PSA 140.55, QED 0.47
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NCC(N)c3ccc(C4CC4)cc3)nc21
InChIKey: HZPBQGUZXKLOER-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.51, ALogP 3.56, HBA 7, HBD 3, PSA 93.68, QED 0.61
Compound (SMILES): N#Cc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: WWWXAUVVTLETIP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as a substrate by amplex red/HRP based fluorescence analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 372.38, ALogP 2.67, HBA 5, HBD 3, PSA 115.11, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)O)C(C)C
InChIKey: XCCCZACEYZSLFG-IKPMSBAQSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5 mAb from CXCR4 in human SUP-T1 cells incubated for 2 hrs by flow cytometry analysis
Measurement: IC50 = 10287 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1509.85
Compound (SMILES): COc1cc(Cn2c(C(=O)N3CCc4cc(OC)c(OC)cc4C3)cc3cc(-c4ccc(NC(=O)c5ccc(Cl)cc5)cc4)ccc32)cc(OC)c1
InChIKey: KZCXKPNIJGNSPF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp-mediated multidrug resistance in doxorubicin-resistant human MCF7/ADR cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 incubated for 48 hrs by CCK-8 assay
Measurement: IC50 = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 716.23, ALogP 8.5, HBA 7, HBD 1, PSA 91.26, QED 0.15
Compound (SMILES): CCOc1cc([C@H](Cc2c(Cl)c[n+]([O-])cc2Cl)OC(=O)c2ccc(CN[C@@](CO)(C(=O)O[C@H]3CN4CCC3CC4)c3ccccc3)s2)ccc1OC
InChIKey: UXEIWFVTAFVRHB-QVRIRJLUSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 770.73, ALogP 5.85, HBA 11, HBD 2, PSA 133.5, QED 0.09
Compound (SMILES): CC(=O)Nc1ccc2nc(NCc3ccc(O)c(Cl)c3)sc2c1
InChIKey: APSFMVOIAHXSAA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.83, ALogP 4.23, HBA 5, HBD 3, PSA 74.25, QED 0.66
Compound (SMILES): O=C1NC(N[C@@H]2CCCC[C@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-VMNIFKSYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): COC1CC=C(c2cc(C(N)=O)nc3cc(CN4C(=O)CCC4=O)ccc23)CC1
InChIKey: UXKPRFNNYIOFOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation at human mGluR2 receptor stably expressed in DHFR null CHO cells co-expressing Galpha16 assessed as effect on intracellular calcium flux measured after 5 min by Fluo-4AM dye based FLIPR analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 393.44, ALogP 2.57, HBA 5, HBD 1, PSA 102.59, QED 0.79
Compound (SMILES): N#Cc1ccn(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)c(=O)c1
InChIKey: KTITUXPZGXKXGO-VXKWHMMOSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 438.54, ALogP 4.1, HBA 6, HBD 3, PSA 98.53, QED 0.42
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3[nH]cnc3c2)C(=O)N1
InChIKey: QWHFOOHDGGEJAI-KHAFMBKQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human CLK1 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 341.42, ALogP 2.04, HBA 5, HBD 3, PSA 91.4, QED 0.7
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1Cc2cccc(c2)Oc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCN2CCCCC2)C(=O)N1
InChIKey: XMUPLPZZCOOBAH-CPCREDONSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5c subunit
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 629.8, ALogP 3.47, HBA 6, HBD 3, PSA 120.08, QED 0.45
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2c(C)cn3CC2CCCCC2)c(=O)[nH]1
InChIKey: JCOIYLXOLPKSHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.69, ALogP 5.61, HBA 5, HBD 3, PSA 104.68, QED 0.26
Compound (SMILES): COc1cncc(-c2ccc(C#N)c(F)c2)c1
InChIKey: FVBMFJXHKCDQKV-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 228.23, ALogP 2.77, HBA 3, HBD 0, PSA 45.91, QED 0.79
Compound (SMILES): Cc1ccc2nc(Cn3cc(-c4cccc5[nH]nc(N)c45)nn3)cn2c1
InChIKey: DYXVFEOJSDQNEJ-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 344.38, ALogP 2.41, HBA 7, HBD 2, PSA 102.71, QED 0.52
Compound (SMILES): Cc1oncc1C(=O)Nc1ccc2cnc(-c3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)nc2c1
InChIKey: WEPIJAIDMSTEQB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 496.49, ALogP 4.62, HBA 7, HBD 1, PSA 87.39, QED 0.44
Compound (SMILES): Cc1ccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)cc1
InChIKey: SMVBXJNQXCRZLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP accumulation pretreated for 30 mins followed by NECA induction by GloSensor assay
Measurement: IC50 = 424.1 nM (pChEMBL 6.369999885559082)
Descriptors: MW 407.48, ALogP 4.09, HBA 6, HBD 1, PSA 97.59, QED 0.55
Compound (SMILES): O=C(CCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl)NCCN1CCOCC1
InChIKey: MJTVUWRKXUZRDZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 620.94, ALogP 5.97, HBA 5, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): O=C(Nc1cccc2nc(C(F)(F)F)n(Cc3ccccc3OC(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: ZKZWZBFVDQWGHU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 592.28, ALogP 6.63, HBA 6, HBD 2, PSA 93.45, QED 0.25
Compound (SMILES): C[C@](O)(Cn1nnc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UHWWFQWFXIZFSU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 407.33, ALogP 2.85, HBA 6, HBD 2, PSA 103.83, QED 0.65
Compound (SMILES): C=CC(=O)N1CC[C@H](Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6cccc(-c7ccccc7)c6)c5F)nn4)cc23)C1
InChIKey: BTVPMDAMCUGYJV-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of recombinant ZAK (unknown origin) using ATP as substrate preincubated for 60 mins followed by substrate addition and measured after 40 mins by fluorescence based envision multilabel reader method
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 668.69, ALogP 5.12, HBA 9, HBD 2, PSA 147.99, QED 0.2
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(C(F)(F)F)cc4)cc23)c1
InChIKey: QTAKSHGRTOYJCG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 396.42, ALogP 5.59, HBA 3, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): O=C(CCCc1ccc(I)s1)NCCc1ccc(O)c(O)c1
InChIKey: AATUPGFNMYZLBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human recombinant TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo4-AM based assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 431.3, ALogP 3.45, HBA 4, HBD 3, PSA 69.56, QED 0.46
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2C=NC3C2CCOCC2)cc1
InChIKey: AFDLQICELPDAMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR (1360 to 2549 residues) measured after 2 hrs in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 436.52, ALogP 2.63, HBA 7, HBD 2, PSA 100.97, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3cc(Br)ccc23)=C1c1ccccc1F
InChIKey: NFJMSWKTWAEGHF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.34, ALogP 4.4, HBA 5, HBD 1, PSA 68.92, QED 0.41