lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NC(=O)NC)cc5)cc4c32)ccc1C
InChIKey: ISQNGOQQSMUJCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 503.56, ALogP 5.39, HBA 5, HBD 3, PSA 105.12, QED 0.22
Compound (SMILES): COc1ccc2c(ccn2CCOc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c1
InChIKey: YBBZZJRLVFMWIZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged full length recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using KI 177 as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 453.54, ALogP 4.51, HBA 6, HBD 3, PSA 101.82, QED 0.2
Compound (SMILES): c1ccc(CN2CC[C@H]3C[C@@H]2c2ccc(N4CCOCC4)cc23)cc1
InChIKey: OTAPEGBXOAAYTQ-PGRDOPGGSA-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 by microbeta scintillation counting method
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 334.46, ALogP 3.96, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1cccc(/C=N/NC(=S)SCC(=O)Nc2ccc(C(C)(C)C)cc2)n1
InChIKey: TUCJADJMZDDVND-CIAFOILYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 400.57, ALogP 4.27, HBA 5, HBD 2, PSA 66.38, QED 0.45
Compound (SMILES): O=C1c2c(O)cccc2CC1Cc1ccc(O)cc1
InChIKey: BUMLHYGBONBUND-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 254.28, ALogP 2.7, HBA 3, HBD 2, PSA 57.53, QED 0.87
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)NCCN1CCCC1
InChIKey: CXJRCCTWFSBLFQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 expressed in baculovirus infected Sf9 insect cells using p53 (379 to 382 residues) derived RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 362.47, ALogP 2.21, HBA 4, HBD 3, PSA 84.91, QED 0.46
Compound (SMILES): CCCCOC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1
InChIKey: XCNNPQOBPADVKB-GZTJUZNOSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 307.42, ALogP 2.13, HBA 4, HBD 2, PSA 76.71, QED 0.27
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-WDSKDSINSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-SPLOXXLWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): CCC(C)[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: ILSMKTQNSCGCSQ-TYJDENFWSA-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 494.04, ALogP 4.28, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): CC(C)(O)[C@@H]1CC[C@]2(C)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YDNYDUBBAZTLTQ-FMXHOSNHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 444.74, ALogP 7.22, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F
InChIKey: JIZGLOVJKCSHTH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5-HT2B (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.43, ALogP 2.45, HBA 4, HBD 2, PSA 84.5, QED 0.84
Compound (SMILES): O=C1C=C[C@]23C(c4ccccc4)=CC(=O)N2[C@H](c2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]3C1
InChIKey: NWVNTSBTSCVLHY-KJXAQDMKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 415.41, ALogP 2.33, HBA 5, HBD 1, PSA 109.62, QED 0.61
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCc4ccccc4)C(N)=O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: AHWSGUQUIABDFY-RRIOGTMSSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 3746.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)c4cnn(C)c4)c3)c2)n1
InChIKey: SLKIFBBCZNLTHR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 93700 nM (pChEMBL 4.03000020980835)
Descriptors: MW 502.6, ALogP 4.39, HBA 8, HBD 2, PSA 111.03, QED 0.26
Compound (SMILES): Cc1nc2c(c(Nc3c[nH]nc3C(=O)Nc3ccc(N4CCNCC4)cc3)n1)CCCC2
InChIKey: LOWOZZUTMMDVMU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 432.53, ALogP 2.79, HBA 7, HBD 4, PSA 110.86, QED 0.49
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(C3CCCO3)CC2)cc1
InChIKey: MUJWKKKSDIUXNJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.57, ALogP 4.29, HBA 4, HBD 0, PSA 24.94, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: MPEMTGJDICDTEI-NPQPPVSJSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1211.56
Compound (SMILES): CCCCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N
InChIKey: YVTMKWCLPYLVHV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 329.38, ALogP 3.18, HBA 6, HBD 2, PSA 96.1, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(F)cc1
InChIKey: UZWPZSQIWRCKEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 511.51, ALogP 4.52, HBA 7, HBD 3, PSA 126.07, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OCCCCCCO
InChIKey: QHIJNTSLVBETPY-SOFGYWHQSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 54800 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.32, ALogP 2.21, HBA 5, HBD 3, PSA 86.99, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)c3ccncc3)c3ccccc32)cc1
InChIKey: SAKXIEYJTKGJKE-DHZHZOJOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 expressed in Escherichia coli BL21 D3 strain using p-nitrophenyl acetate as substrate by UV/visible spectrophotometry
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 402.48, ALogP 4.48, HBA 5, HBD 0, PSA 69.03, QED 0.36
Compound (SMILES): CN(C)CCn1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: GGSPEAHNVRVOCG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Inhibition of firefly luciferase activity expressed in HEK293 cells after 18 hrs by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 1.95, HBA 6, HBD 2, PSA 80.2, QED 0.77
Compound (SMILES): COc1cc(NC(=O)Nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2Oc2ccc(C)cc2OC)cc(OC)c1
InChIKey: SEUJXTWFPYVGIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 586.65, ALogP 5.83, HBA 10, HBD 3, PSA 128.33, QED 0.21
Compound (SMILES): CCCN1CCC2(CC1)CCC(C(=O)NC(=O)NC)(S(=O)(=O)c1ccc(Oc3ccc(OC(F)(F)F)cc3)cc1)C2
InChIKey: MDQPJJIQZIQBRQ-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.66, ALogP 5.02, HBA 7, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): NNC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1
InChIKey: RSMLGQZASHWQEF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.38, ALogP 1.11, HBA 5, HBD 3, PSA 112.73, QED 0.44
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1cccc(Cl)c1
InChIKey: ZXSFBCVNMZTQSL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 470.93, ALogP 5.04, HBA 7, HBD 1, PSA 86.75, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)CC4
InChIKey: KBUDRRPKSYYYAG-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 422.48, ALogP 5.45, HBA 6, HBD 2, PSA 89.13, QED 0.57
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C/c1cnc(-c2ccccc2Cl)[nH]1
InChIKey: JAXAKLFREVXJSQ-NIQJEMAJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.94, ALogP 4.69, HBA 4, HBD 4, PSA 107.11, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GIWUISXAOWQNEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 869.87, ALogP 8.82, HBA 6, HBD 4, PSA 167.06, QED 0.05
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CC#C[C@@H](O)C45CC6CC(CC(C6)C4)C5)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: RKVGVUCXMUXZTG-PAMYNROXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transrepression of VP16-tagged VDR (unknown origin) expressed in HEK293 cells harboring pCMX-GAL4-NCoR and MH100(UAS) X 4tk-LUC reporter plasmid assessed as increase in NCoR recruitment by beta-galactosidase reporter gene based mammalian two-hybrid assay
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 518.78, ALogP 6.73, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): CC(C)Oc1cc(C(=O)N[C@@H](C)C(=O)O)ccc1NC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: UWHNFKRXNYGFLA-VIFPVBQESA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 517.17, ALogP 3.78, HBA 4, HBD 4, PSA 120.52, QED 0.45
Compound (SMILES): COc1ccccc1-c1nc(Nc2cccc([N+](=O)[O-])c2)c2ccccc2n1
InChIKey: USEAKORJENDYDU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.38, ALogP 4.96, HBA 6, HBD 1, PSA 90.18, QED 0.39
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5ccc(Cl)c(Cl)c5)c4)s3)ccc2C1=O
InChIKey: FGRVYFCJELZMMY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 530.46, ALogP 6.17, HBA 5, HBD 1, PSA 79.37, QED 0.33
Compound (SMILES): FC(F)(F)c1nc2c(Br)cccc2c(Cl)c1Br
InChIKey: RJHKFHJSYCKYDQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human full length NPP1 expressed in African green monkey COS7 cell membrane fraction using p-nitrophenyl-5'-thymidine monophosphate as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 389.4, ALogP 5.43, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): CC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)ccc2C1=O
InChIKey: CUFFYZOQFNAEHV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.93, ALogP 6.26, HBA 3, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: YWIBPGXVIBHHMR-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 546.26, ALogP 4.81, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): COC(=O)CCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: CCCWJRJFTCAWNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from membrane bound human CB2 receptor after 1 hr by beta scintillation counting method
Measurement: IC50 = 47710 nM (pChEMBL 4.320000171661377)
Descriptors: MW 412.49, ALogP 5.95, HBA 4, HBD 0, PSA 52.6, QED 0.2
Compound (SMILES): C#CCN(CC#C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: OLCGOTXSJYFYKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 353.46, ALogP 1.04, HBA 6, HBD 2, PSA 70.9, QED 0.57
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: WQOQEULNHGZAHE-UTRXZUIZSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 959.12, ALogP -2.3, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2OC)c1
InChIKey: LBBUIPCOOWKOLP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.39, ALogP 4.45, HBA 5, HBD 2, PSA 77.02, QED 0.67
Compound (SMILES): OCCCCn1c(Cn2ccc3ccncc32)nc2ccccc21
InChIKey: NRUBHLFCAVOGLO-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.4, ALogP 3.21, HBA 5, HBD 1, PSA 55.87, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ccc(Br)cc2)o1)N1CCc2ccccc2C1
InChIKey: RGDDAEWNGAAWBT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 382.26, ALogP 4.91, HBA 2, HBD 0, PSA 33.45, QED 0.63
Compound (SMILES): CC(C)C[C@H](C(=O)O)[C@H]1CS1
InChIKey: QMGPQFXPKGIUMG-NKWVEPMBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 31890 nM (pChEMBL 4.5)
Descriptors: MW 174.26, ALogP 1.85, HBA 2, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4ccc(OC(F)(F)F)c(NS(=O)(=O)c5ccccn5)c4)s3)ccc2C1=O
InChIKey: VGECFIIZZGDUNT-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 545.56, ALogP 5.76, HBA 6, HBD 1, PSA 88.6, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2c(C3(c4[nH]c5ccccc5c4CCNS(=O)(=O)c4ccc(OC)cc4)C(=O)Nc4ccccc43)[nH]c3ccccc23)cc1
InChIKey: YXUYIKMDAXDXOQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 789.94, ALogP 5.99, HBA 7, HBD 5, PSA 171.48, QED 0.09
Compound (SMILES): COc1ccc(CCN(C)CCN2c3ccccc3Sc3ccccc32)cc1
InChIKey: QZJIWCULTRXPCH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 390.55, ALogP 5.47, HBA 4, HBD 0, PSA 15.71, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)NCc1ccccc1)C(N)=O
InChIKey: GTGSWCHBGPEISQ-XKIFMCPMSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1243.48
Compound (SMILES): c1ccc(Cn2cnc3c(N4CCNCC4)ccnc32)cc1
InChIKey: GDOOPQSULYBRID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 293.37, ALogP 1.89, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: XEKBRFPQVSQWMU-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 507.56, ALogP 4.46, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): FCC[C@@H]1Cc2ccccc2C2(CCC(NC3CCc4ccccc4CC3)CC2)O1
InChIKey: KGMAZVVKTTWYSV-ATPQGXJXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.57, ALogP 5.66, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C
InChIKey: ZBJVIRPPTOCVAK-OUTSHDOLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.59, ALogP 5.55, HBA 4, HBD 2, PSA 75.99, QED 0.37
Compound (SMILES): O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)CCC1=O
InChIKey: IOTCJAZBVIBCPM-FGTMMUONSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 (unknown origin) by SRP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 398.46, ALogP 2.15, HBA 4, HBD 1, PSA 94.99, QED 0.78
Compound (SMILES): CCCNCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: SKEGMIPRMMELBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 435.55, ALogP 1.05, HBA 6, HBD 4, PSA 130.75, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCc2nc(C)no2)cc1S(=O)(=O)Nc1ccc(C)cc1
InChIKey: DSNUMTWSQWJWDN-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 416.46, ALogP 2.43, HBA 7, HBD 2, PSA 123.42, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2ccc(C#N)cc2)C(=O)NCC2(c3ccc(F)c(Cl)c3)CC2)cc1
InChIKey: XGGVKMKGFJGDRC-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 520.99, ALogP 4.94, HBA 4, HBD 3, PSA 103.25, QED 0.37
Compound (SMILES): COc1cc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC(C)(C)C)c2ccccc2)cc(OC)c1OC
InChIKey: KPRULKWHXMXHNG-HAVVHWLPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 500.6, ALogP 4.95, HBA 5, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)cc2C(O)C1(F)F
InChIKey: KYEJEZVNRKVFFE-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 364.73, ALogP 3.68, HBA 4, HBD 1, PSA 63.6, QED 0.88
Compound (SMILES): COCCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)CO[C@H]3C(F)(F)F)c2)cn1
InChIKey: AANLQBIDWIHDGD-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 40.7 nM (pChEMBL 7.389999866485596)
Descriptors: MW 471.41, ALogP 2.43, HBA 8, HBD 2, PSA 120.95, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c(F)c1
InChIKey: KNJFWSWITBPBCO-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 dynamic mass redistribution assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.19, ALogP 3.03, HBA 5, HBD 2, PSA 92.79, QED 0.71
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1OC
InChIKey: GUQXLZFGZIOTDS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 652.84, ALogP 6.65, HBA 11, HBD 1, PSA 117.71, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)NNC(=S)Nc2ccccc2)cc1
InChIKey: GALILRDSBSGUHA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by ADPH probe-based fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 364.45, ALogP 2.11, HBA 4, HBD 4, PSA 99.33, QED 0.49
Compound (SMILES): CN(C)c1ccc(/C=C/C=C2\SC(=O)NC2=O)cc1
InChIKey: DWEIFYSAMGRMQR-UBXZVMTISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.35, ALogP 2.63, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc6c(c5)OCO6)CC4)cc3)cc2n1
InChIKey: PZRHVBOBWUZFQZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 467.49, ALogP 3.97, HBA 7, HBD 3, PSA 128.46, QED 0.38
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC
InChIKey: MICQTNHRRZDXTM-KPKJPENVSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 577.66, ALogP 4.96, HBA 10, HBD 2, PSA 124.29, QED 0.13
Compound (SMILES): CC(C)n1c(=O)n(C2CCOCC2)c2c3cc(-c4cccnc4)ccc3ncc21
InChIKey: AQUNJGYEEUPGBC-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.47, ALogP 4.35, HBA 6, HBD 0, PSA 61.94, QED 0.52
Compound (SMILES): CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)[C@H]1CC[C@H](Nc2ccc(C#N)cn2)CC1
InChIKey: JNKXYDCPHHUMKG-AFARHQOCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 414.51, ALogP 4.13, HBA 6, HBD 1, PSA 86.84, QED 0.68
Compound (SMILES): N#Cc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1
InChIKey: BMAJBTLWNQWFKQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 354.37, ALogP 3.66, HBA 5, HBD 1, PSA 98.8, QED 0.75
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)s3)nc2cc1OCCCN1CCCC1
InChIKey: YNEOJEHDXDSCBD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.71, ALogP 5.65, HBA 7, HBD 1, PSA 49.86, QED 0.39
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2ccncc2)C=C[C@H]3[C@H]1C5
InChIKey: QKFLNPYMNMJADC-NXASZBTQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]BNtxA from mouse MOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.46, ALogP 2.03, HBA 5, HBD 2, PSA 74.69, QED 0.77
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(C3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: FACDBZNPDREQDS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 480.7, ALogP 5.66, HBA 6, HBD 1, PSA 49.86, QED 0.47
Compound (SMILES): C/C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)CN
InChIKey: BASXCEHVMKEGCB-CWHOZVNYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 376.55, ALogP 3.38, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCSC(=S)N3CCCCC3)ccc12
InChIKey: WPNZIORZRPYVSP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 377.53, ALogP 4.37, HBA 5, HBD 0, PSA 42.68, QED 0.44
Compound (SMILES): CN1C(C(=O)N/N=C/c2cccc(Cl)c2)=C(O)c2ccccc2S1(=O)=O
InChIKey: SXAAKBXCKKYMQL-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 391.84, ALogP 2.35, HBA 5, HBD 2, PSA 99.07, QED 0.62
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: TXDCRJUEJNJREJ-FMQZQXMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 495.87, ALogP 4.88, HBA 6, HBD 1, PSA 92.5, QED 0.51
Compound (SMILES): CNS(=O)(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: VFEVNSLKCINQKQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 406.54, ALogP 1.7, HBA 7, HBD 3, PSA 99.25, QED 0.59
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/Nc4ccccc4[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: FALPCVNHHVLLAT-SDFUBRKXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 541.99, ALogP 3.86, HBA 9, HBD 4, PSA 146.68, QED 0.18
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccoc5)cc4c32)ccc1C
InChIKey: KOIOINMFIPQGKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.46, ALogP 5.23, HBA 5, HBD 1, PSA 77.13, QED 0.32
Compound (SMILES): CSC(=S)N/N=C/c1nn(C)cc1Cl
InChIKey: ISNAYUFUACUCNH-YCRREMRBSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 248.76, ALogP 1.64, HBA 5, HBD 1, PSA 42.21, QED 0.49
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@@H]1Cc1ccccc1
InChIKey: NNDPMPAUZZKJMK-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1716.3 nM (pChEMBL 5.760000228881836)
Descriptors: MW 373.48, ALogP 1.33, HBA 4, HBD 1, PSA 83.71, QED 0.88
Compound (SMILES): COc1ccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)cc1
InChIKey: QMFOOTIKJFKPLV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): CC(C)[C@@H]1/C=C/[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VTLYACZOFKLVKB-VHPXDQJFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of vitronectin binding to human integrin alphaVbeta3 measured after 4 hrs by ELISA
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 557.65, ALogP -0.62, HBA 6, HBD 8, PSA 215.6, QED 0.08
Compound (SMILES): O=C(O)CC1CCc2cc(-c3ccc(NC(=O)Nc4ccccc4)cc3)ccc2C1=O
InChIKey: UELZYSRWAREAOL-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 414.46, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.53
Compound (SMILES): Cc1ccccc1-n1c(CN2CNc3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: QNIOLLYYICDQMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Mus musculus
UniProt: O35904
Assay: Inhibition of mouse ABD-truncated p110delta catalytic subunit (unknown origin) expressed in Sf9 cells using diC8-PIP2 substrate incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.46, ALogP 2.76, HBA 8, HBD 2, PSA 101.96, QED 0.55
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSC(=S)N3CCC(N4CCCCC4)CC3)ccc12
InChIKey: WEZSRIHVUUPAKP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 446.64, ALogP 4.45, HBA 6, HBD 0, PSA 45.92, QED 0.38
Compound (SMILES): O=C(Nc1ccc(-c2ccc3c(=O)nc[nH]c3c2)cc1)C1(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CCC1
InChIKey: NJIPSDZQQSUQQF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 297.02 nM (pChEMBL 6.53000020980835)
Descriptors: MW 540.93, ALogP 6.01, HBA 4, HBD 3, PSA 103.95, QED 0.27
Compound (SMILES): Clc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Cl-]
InChIKey: JNQXOQWAOGFRTL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1c(O)nnn1CC1CC1
InChIKey: IYVQUHRNZDGSGE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (DE) using [14C]androstenedione as substrate in presence of NADPH generating system
Measurement: IC50 = 13220 nM (pChEMBL 4.880000114440918)
Descriptors: MW 326.28, ALogP 2.66, HBA 5, HBD 2, PSA 80.04, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccc(Br)cc3)nn2)cc1
InChIKey: GUOQHYBTZITWDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.25, ALogP 1.91, HBA 6, HBD 1, PSA 107.94, QED 0.67
Compound (SMILES): CC1=C(c2cccc(O)c2)[C@@H](c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-QMQXECRNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): O=C1c2c(cccc2OCCc2ccccc2)CC1Cc1cccc(O)c1
InChIKey: ODPBZLHMNKLIHF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.44, ALogP 4.61, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): Cc1cc(C2Nc3ccccc3C(=O)N2C)cc2cc(-c3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: CAZWRMSKNVPDGX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in HTLA cells assessed as increase in beta-arrestin2 recruitment after overnight incubation by Tango assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 440.46, ALogP 4.69, HBA 6, HBD 1, PSA 81.01, QED 0.46
Compound (SMILES): CCCCOC(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: QCBXXZXJPBPEQQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 352.02, ALogP 3.87, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIKey: DDUMZIDIZMKBIB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 381.38, ALogP 3.98, HBA 3, HBD 3, PSA 84.22, QED 0.58
Compound (SMILES): Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(CC(=O)NS(=O)(=O)N4CCCC4)C3=O)cc12
InChIKey: CRUSMZQUOVBJSL-JJFYIABZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 642.08, ALogP 4.56, HBA 8, HBD 1, PSA 121.68, QED 0.38