lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccccc2Cl)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: AQTCMCLCTYHGPC-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2ccccc2OCCCOc2cc1ccc2C
InChIKey: MEWIFNQITXXAOX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 503.56, ALogP 3.6, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): O=C(O)c1cc(NS(=O)(=O)CCc2ccc(C(F)(F)F)cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIKey: BWULCRKXQFZTPV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Binding affinity to P2Y14R (unknown origin) assessed as increase in response unit by surface plasmon resonance assay
Measurement: Kd = 1731 nM (pChEMBL 5.760000228881836)
Descriptors: MW 532.58, ALogP 5.52, HBA 4, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CC(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3c(C#N)c[nH]c3n2)cn1
InChIKey: JBGWYKDZSBUDMR-NSHDSACASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 350.43, ALogP 3.56, HBA 7, HBD 3, PSA 107.24, QED 0.63
Compound (SMILES): COc1cc(N2CC[C@@H](N(C)C)C2)ccc1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: VNCNHEJCSKNMDC-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 404.48, ALogP 2.43, HBA 9, HBD 1, PSA 95.13, QED 0.67
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(F)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SZWLGCULJMHHSM-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 487.46, ALogP 3.49, HBA 6, HBD 2, PSA 108.99, QED 0.24
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(CNCCc3ccccc3)cc2Cl)nc1
InChIKey: KDAXSDWNIUVXJI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 381.86, ALogP 3.96, HBA 4, HBD 2, PSA 77.24, QED 0.58
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1
InChIKey: APDIAPDMABYGPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 9314 nM (pChEMBL 5.03000020980835)
Descriptors: MW 425.34, ALogP 7.04, HBA 3, HBD 1, PSA 41.99, QED 0.38
Compound (SMILES): Nc1cc(-c2ccc3c(CCc4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: DRZFXRIPXQOBTI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 431.52, ALogP 3.96, HBA 5, HBD 2, PSA 80.06, QED 0.48
Compound (SMILES): CN1CCC(F)(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)CC1
InChIKey: GBDUILDNHJYXKW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 3.17, HBA 7, HBD 1, PSA 82.66, QED 0.75
Compound (SMILES): COc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: DIOKGADCIOUVSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.27, ALogP 5.38, HBA 4, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CN(C)C1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: CBQLYMRVHKYPQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.43, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.74
Compound (SMILES): Cc1c(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cnn1C(C)C
InChIKey: BRJJAZDVARYPDY-SFHVURJKSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.49, ALogP 4.89, HBA 6, HBD 3, PSA 83.45, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)c(OC)c1OC
InChIKey: BNEQMZPMCNZKNZ-SSDVNMTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 474.5, ALogP 1.01, HBA 10, HBD 2, PSA 160.02, QED 0.36
Compound (SMILES): COc1cccc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)n1
InChIKey: YCUUGBSTCXQISY-INIZCTEOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.43, ALogP 4.2, HBA 6, HBD 3, PSA 87.75, QED 0.49
Compound (SMILES): CCn1c2c(c(=O)[nH]c1=O)C1C(=C(C)N2)C(=O)OCc2cccc(c2)OCCCOc2cc1ccc2C
InChIKey: LKPLTJBLOVEPTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal hexa histidine-tagged human BRD4 BD1 extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant incubated for 1 hrs by fluorescence polarization assay
Measurement: Ki > 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.56, ALogP 3.6, HBA 8, HBD 2, PSA 111.65, QED 0.49
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2N[C@H]2CCCc3ccccc32)c1O
InChIKey: WIDNZNWUVGXRFF-HNNXBMFYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 515.98, ALogP 3.86, HBA 10, HBD 3, PSA 146.37, QED 0.32
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1C2=C(C)C
InChIKey: QNDHFKBAPXKMKF-IVBVTWBMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 610.6, ALogP 6.95, HBA 4, HBD 3, PSA 104.73, QED 0.2
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)nc1
InChIKey: KSHLXFPMQWAUON-UAHYGDRYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 680.84, ALogP 4.76, HBA 10, HBD 5, PSA 171.12, QED 0.16
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F)C2(C)C
InChIKey: ZQXNUJJBVXLTIX-PDBDKEORSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 710.64, ALogP 2.27, HBA 7, HBD 4, PSA 154.14, QED 0.2
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3ccc(OCCN)cc3)cn2)cn1
InChIKey: WMEZUTDDUNTIMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.34, ALogP 1.62, HBA 8, HBD 2, PSA 114.67, QED 0.71
Compound (SMILES): CCCNNC(=O)CCCCCCNC(=O)c1cnc(-c2ccc(Oc3ccccc3)cc2)s1
InChIKey: BAEORQRHKZUPLD-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 480.63, ALogP 5.31, HBA 6, HBD 3, PSA 92.35, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccccc2)cs1
InChIKey: YDEZLITXBSKCRL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 449.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.35, ALogP 5.08, HBA 3, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2CCN1CCO
InChIKey: SCTXFVWUXBPQDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.79, ALogP 2.94, HBA 4, HBD 1, PSA 58.36, QED 0.78
Compound (SMILES): O=C(CCCCOc1cc2ncnc(Nc3cccc(Cl)c3)c2c2c1OCCO2)NO
InChIKey: XLHHBQAJQUUMHA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 444.88, ALogP 3.85, HBA 8, HBD 3, PSA 114.83, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cn1
InChIKey: NFGYLBYAQGXNDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 375.24, ALogP 4.64, HBA 5, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(C)(=O)=O)cc3Cl)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: XNKJYYMQIWQORJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 513.03, ALogP 4.35, HBA 9, HBD 2, PSA 121.69, QED 0.37
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(C)C)cc3)nc2=O)cc1Cl
InChIKey: XCOAPCGPDOQZLW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.02, ALogP 4.42, HBA 6, HBD 2, PSA 108.99, QED 0.37
Compound (SMILES): Nc1cc(-c2cnc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1
InChIKey: SZTSQWCYFUCTCV-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 430.49, ALogP 3.74, HBA 6, HBD 2, PSA 92.95, QED 0.5
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(CC)N1CCC[C@@H](NC(=O)C2CC3(C2)CN(C#N)C3)C1
InChIKey: SXYDOCWKRRIRAC-YDONVPIESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.58, ALogP 2.59, HBA 6, HBD 3, PSA 100.5, QED 0.56
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(Cl)c2)cs1
InChIKey: ORVQRVBLAASXKH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 380.8, ALogP 5.32, HBA 4, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): COC(=O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3C4=C(C)C)c2)c1
InChIKey: YFRWBQSTPHVTFX-BOOGVAPPSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 642.62, ALogP 7.18, HBA 5, HBD 2, PSA 93.73, QED 0.16
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CNS(=O)(=O)[O-])[C@@H](O)C[C@H]3NS(=O)(=O)[O-])[C@@H](NS(=O)(=O)[O-])C[C@H]2NS(=O)(=O)[O-])[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: WUULDLARSRMGAU-GRXVBDQISA-I
Target: Platelet factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02776
Assay: Inhibition of recombinant human PF4 (32 to 101 residues) extracted from Escherichia coli using heparin-biotin as substrate by BLI assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 1033.04
Compound (SMILES): COc1cc(CNCCc2ccccc2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: LKXPQJROBDBTNW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 377.44, ALogP 3.31, HBA 5, HBD 2, PSA 86.47, QED 0.56
Compound (SMILES): COCCNC(=O)c1ccc2c3c1CCN3CCNC2
InChIKey: CQGZSQUONHEMJR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 275.35, ALogP 0.53, HBA 4, HBD 2, PSA 53.6, QED 0.79
Compound (SMILES): CCc1c(N2CC[C@H](O)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCc1nccn1C.Cl
InChIKey: GZCRDUSVIJFZDD-QQTWVUFVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 624.14, ALogP 1.66, HBA 10, HBD 3, PSA 159.93, QED 0.26
Compound (SMILES): O=C1CS/C(=N\c2ccc(S(=O)(=O)Nc3ncccn3)cc2)N1c1ccccc1
InChIKey: OMHGMSJHSFYWRH-QOCHGBHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human PTP1B assessed as inhibition constant
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.5, ALogP 3.04, HBA 7, HBD 1, PSA 104.62, QED 0.67
Compound (SMILES): CN1CC(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: DSWVCBWOYGKOLX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.31, HBA 7, HBD 1, PSA 82.66, QED 0.79
Compound (SMILES): CCNc1cc(F)cc2c1NC(=O)C2(C)N1CCCCC1
InChIKey: YCIIUBUTZJRCOM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDHK1 (unknown origin) in presence of 20 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 291.37, ALogP 2.91, HBA 3, HBD 2, PSA 44.37, QED 0.9
Compound (SMILES): CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\c3cnoc3)c2)c1
InChIKey: XKVKFZKKLSPAOE-ZFJBFABMSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 754.67, ALogP 6.61, HBA 8, HBD 4, PSA 169.09, QED 0.13
Compound (SMILES): COc1cccc(F)c1-c1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(C)=O)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: AVQHQBCIJUFHNT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 648.74, ALogP 5.27, HBA 8, HBD 2, PSA 122.21, QED 0.19
Compound (SMILES): O=C(NCCCF)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: CLCCXOQDPUIGAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 359.37, ALogP 2.74, HBA 3, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JTDYJSSGVVBVKT-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 452.36, ALogP 4.61, HBA 5, HBD 1, PSA 73.22, QED 0.63
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(NC(=O)C3CC3)cn2)n1
InChIKey: RKBATUDSEJAPRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin)
Measurement: IC50 = 338.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 545.69, ALogP 3.29, HBA 10, HBD 2, PSA 103.68, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c2c1C(=O)C(NCNc1c3c(nc4ccccc14)CCCC3)=CC2=O
InChIKey: DVUDQXCAHGMTHD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 414.47, ALogP 3.03, HBA 6, HBD 3, PSA 103.95, QED 0.57
Compound (SMILES): Cn1cc(-c2cccnc2)c2cc3ccncc3cc21
InChIKey: YMQLJXDDOJDPOX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 extracted from bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(OC(F)F)cc2)nc1-c1cccc(Cl)c1
InChIKey: XXIREOBZKOZNOD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 128.1 nM (pChEMBL 6.889999866485596)
Descriptors: MW 394.83, ALogP 5.63, HBA 4, HBD 1, PSA 51.22, QED 0.61
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cn2)C1
InChIKey: RLFMNSJZWDPQRO-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.44, ALogP 1.81, HBA 9, HBD 1, PSA 98.79, QED 0.72
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3cc(Br)cc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)nc2n1C1CCCC1
InChIKey: ZRYUZIJCUMDVMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 587.48, ALogP 5.4, HBA 7, HBD 3, PSA 134.82, QED 0.24
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)cc1
InChIKey: UPCMGUKFIQIDQB-AGOGZBENSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 32210 nM (pChEMBL 4.489999771118164)
Descriptors: MW 501.46, ALogP 5.51, HBA 7, HBD 2, PSA 66.38, QED 0.21
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: MMWBIVFOJPKZFK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 439.44, ALogP 4.99, HBA 3, HBD 2, PSA 77.67, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3OC(F)(F)F)nc2=O)cc1Cl
InChIKey: VUSJGKKVWXTOSG-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 533.94, ALogP 4.19, HBA 7, HBD 2, PSA 118.22, QED 0.35
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]ccc12)C(C)(C)C
InChIKey: GWLPCPRVXZDOQA-MRVPVSSYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 218.3, ALogP 2.8, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCC(N[C@H]2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: UZJAHTMUTUOALC-SANMLTNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 632.01, ALogP 7.16, HBA 6, HBD 1, PSA 76.46, QED 0.24
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2ccc(Cl)cc2)c1O
InChIKey: UXABKMRQAGCKFN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 496.34, ALogP 3.76, HBA 10, HBD 3, PSA 146.37, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(/C=C/c3n[nH]c4cc(-c5ccnc(N)c5)ccc34)cc2)CC1
InChIKey: PHFUGDFVBCIORM-RUDMXATFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 410.53, ALogP 4.13, HBA 5, HBD 2, PSA 74.07, QED 0.53
Compound (SMILES): COc1ccc(F)c(CCCCCCCOc2cccc(C(CC(=O)O)C3CC3)c2)c1
InChIKey: QMHMQFDVAQOZKC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in HEK293 cells assessed as intracellular inositol phosphate accumulation incubated for 30 mins by IP-one HTRF analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 6.37, HBA 3, HBD 1, PSA 55.76, QED 0.36
Compound (SMILES): CC(C)CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(CC(C)C)cc3)CC2)nn1
InChIKey: NJMAUKSWDHAZQZ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 622.81, ALogP 5.68, HBA 7, HBD 2, PSA 112.98, QED 0.19
Compound (SMILES): Cn1cc(-c2ccncc2)c2cc3ccncc3cc21
InChIKey: YTSCYPFGCMNOFO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of recombinant mouse CLK1 extracted from bacteria using GRSRSRSRSRSR as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 546.4 nM (pChEMBL 6.260000228881836)
Descriptors: MW 259.31, ALogP 3.79, HBA 3, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): O=C(NCC(F)(F)F)c1ccc2c3c1CCN3CCNC2
InChIKey: QRMUWTAVLFYBEQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-DOI from 5-HT2B receptor (unknown origin) expressed in HEK293 cell membrane incubated for 1 hr by scintillation counter analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.3, ALogP 1.44, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): COC(=O)NCCCC[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: YNVDJWGYFDODMK-QKDODKLFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human Cathepsin D using ACC-GKPILFFRLK(DNP)-(dR)-NH2 as substrate assessed as inhibition constant
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 574.76, ALogP 3.51, HBA 6, HBD 5, PSA 145.86, QED 0.32
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(C(N)=O)cc4)c2)CCC3)n1
InChIKey: NUVRRKRAJKOPFJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.48, ALogP 4.1, HBA 6, HBD 2, PSA 98.72, QED 0.52
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cnc1C(=O)N1CCN(C)CC1
InChIKey: FHEUDMCUQCIFCX-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 434.55, ALogP 3, HBA 7, HBD 3, PSA 102.07, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(F)F)cc1)c1nc(-c2cccc(F)c2)cs1
InChIKey: DIDJVXSXBZQWSX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 143.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 364.35, ALogP 4.8, HBA 4, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): Clc1ccc2c(NCCCCCCCCNC34CC5CC(CC(C5)C3)C4)ccnc2c1
InChIKey: YJEFFXRRLTWFLL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BchE by Ellman's reagent based spectrophotometric analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 440.08, ALogP 7.2, HBA 3, HBD 2, PSA 36.95, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2nc(-c3cccc(F)c3)cs2)cc(OC)c1
InChIKey: DKANFEUUIOXABD-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 474.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.39, ALogP 4.22, HBA 5, HBD 1, PSA 60.45, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(F)cc3)nc2=O)cc1Cl
InChIKey: RAIZDMSYPQUOEF-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): Cc1cc(Nc2nc(N(C)c3ccc(S(=O)(=O)C4CC4)cc3F)nc(-c3cnn(C)c3)c2C2CC2)n[nH]1
InChIKey: AYRPVKCRFMNGSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 522.61, ALogP 4.37, HBA 9, HBD 2, PSA 121.69, QED 0.35
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(/C=N/Nc3nc(-c4ccc(Br)cc4)cs3)cc2)SC1=S
InChIKey: UEPSUDQBLSYCRV-JKVIEDEMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 24210 nM (pChEMBL 4.619999885559082)
Descriptors: MW 559.49, ALogP 5.3, HBA 8, HBD 2, PSA 94.89, QED 0.18
Compound (SMILES): COc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1OC
InChIKey: JQYOEQGLZWIGPV-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.51, ALogP 4.35, HBA 5, HBD 2, PSA 79.06, QED 0.49
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)NCCN2CCC(Cn3cc(-c4c(C(=O)C5CC5)[nH]c5ccc(F)cc45)nn3)CC2)cc1
InChIKey: GWBWWGASIAOAFJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 606.77, ALogP 5.05, HBA 7, HBD 2, PSA 112.98, QED 0.22
Compound (SMILES): C[C@H]1CN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C[C@@H]1N(C)C
InChIKey: GWMJTAIWWMYQEH-KXBFYZLASA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 388.48, ALogP 2.66, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): COc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(=O)n(C)n(C(C)C)c4n3)ncc12
InChIKey: MNGCFSWQJVEYKS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.24, HBA 9, HBD 2, PSA 107.09, QED 0.51
Compound (SMILES): O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)c(CO)c(F)c1F)c1cc2ccccc2[nH]1
InChIKey: GOCOLCRZOZYOEB-SQOVJYTMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 693.65, ALogP 3.7, HBA 6, HBD 6, PSA 165.41, QED 0.08
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCCC[n+]1ccc(O)cc1.[Cl-]
InChIKey: WJKMNMAXAWEWQO-BOXHHOBZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 636.17, ALogP 2.79, HBA 8, HBD 3, PSA 145.99, QED 0.15
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N(Cc1ccc(Cl)cc1)C(C)C
InChIKey: SUCVDKDCOZRWKY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of mouse HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 454.9, ALogP 5.95, HBA 4, HBD 1, PSA 53.43, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12
InChIKey: QIJKBARUWZJMRG-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C (147 to 531 residues) (unknown origin) using 3H-cGMP/3H-cAMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 3.73, HBA 8, HBD 1, PSA 92.07, QED 0.32
Compound (SMILES): COc1cccc(CC(=O)N2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: ZOHFEOWJTYLAOQ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.5, ALogP 3.91, HBA 4, HBD 2, PSA 86.9, QED 0.52
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)nc2)C1
InChIKey: INAQSAXLYAIEJV-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.44, ALogP 1.81, HBA 9, HBD 1, PSA 98.79, QED 0.72
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)NC4=O)cc3)n2)cc1
InChIKey: UGMGDVYLGCCNSS-GAXJMJBXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 46010 nM (pChEMBL 4.340000152587891)
Descriptors: MW 452.59, ALogP 4.75, HBA 8, HBD 2, PSA 75.61, QED 0.24
Compound (SMILES): COC(=O)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: JIDPEYOJTJARMY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.5, ALogP 4.12, HBA 5, HBD 2, PSA 86.9, QED 0.48
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: FOCVDRXMCUGHEN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.14, ALogP 6.13, HBA 3, HBD 1, PSA 41.99, QED 0.55
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: CATXUJUJHBQVDD-PWZKMPOXSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Binding affinity to ACE (unknown origin) assessed as dissociation constant by isothermal titration calorimetric analysis
Measurement: Kd = 57.7 nM (pChEMBL 7.239999771118164)
Descriptors: MW 531.66, ALogP -0.15, HBA 7, HBD 8, PSA 218.45, QED 0.13
Compound (SMILES): CC(C)n1ncc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)n1
InChIKey: ZHCOSXGPOVGLSF-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 326.41, ALogP 3.08, HBA 7, HBD 3, PSA 96.34, QED 0.64
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(C#Cc4cc(CNC5CC5)ccn4)cc3)ncc2-c2ccccn2)CC1
InChIKey: NYNRNBIQIZZLOU-FCMXBYMOSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 531.66, ALogP 5.04, HBA 8, HBD 4, PSA 107.88, QED 0.23
Compound (SMILES): Cc1nc(-c2cc(F)c(F)c(O)c2F)sc1C(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIKey: GIWAXRJLRWJLPM-OCAPTIKFSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCR2
Assay: Inhibition of mouse HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 346.7 nM (pChEMBL 6.460000038146973)
Descriptors: MW 386.4, ALogP 3.49, HBA 5, HBD 1, PSA 62.66, QED 0.8
Compound (SMILES): O=C1c2cc(Cc3cc(F)cc(F)c3)nn2CC[C@H](CO)N1Cc1ccc(C(F)(F)F)cc1
InChIKey: SZLZNFDCRGBJIA-HXUWFJFHSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Binding affinity to human recombinant ClpP assessed as dissociation constant by microscale thermophoresis (MST) assay
Measurement: Kd = 181.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.42, ALogP 4.18, HBA 4, HBD 1, PSA 58.36, QED 0.58
Compound (SMILES): O=C(C1CCCCC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: XWJQVTANCBHTDF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 2112 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.49, ALogP 4.24, HBA 3, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(=O)NCCO)CCC3)n1
InChIKey: AZOMLSGACRMMPJ-CSKARUKUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 6904 nM (pChEMBL 5.159999847412109)
Descriptors: MW 429.48, ALogP 2.03, HBA 8, HBD 2, PSA 110.23, QED 0.45
Compound (SMILES): O=C(NCCCl)c1ccc2c3c1CCN3CCNC2
InChIKey: VYJNYPBHCZIIGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 279.77, ALogP 1.12, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): Cc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: SKMUXKPZROHQGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 566.3 nM (pChEMBL 6.25)
Descriptors: MW 363.27, ALogP 5.68, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)NC[C@@H]2CCCN2)c1
InChIKey: IJNHQDAJXGNKEO-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.33, ALogP 0.63, HBA 5, HBD 2, PSA 101.34, QED 0.61
Compound (SMILES): CCN1CCN(c2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)[C@H](C)C1
InChIKey: WIZGVCUFTHDXLF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.48, ALogP 2.81, HBA 8, HBD 1, PSA 85.9, QED 0.72
Compound (SMILES): CCOC(=O)C(CCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C)c1ccccc1
InChIKey: XAOVAHIVSTXEEA-QXKWXLKGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 421.58, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.64
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: JGFOKZMHXYIYBL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 699 nM (pChEMBL 6.159999847412109)
Descriptors: MW 416.44, ALogP 3.88, HBA 5, HBD 2, PSA 120.81, QED 0.39
Compound (SMILES): CCC(Sc1nc(=O)c(S(=O)(=O)c2ccc(C)c(Cl)c2)c[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: FFSISNBSEACHMQ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.99, ALogP 5.09, HBA 6, HBD 2, PSA 108.99, QED 0.32
Compound (SMILES): COc1cc(CNCCC2CCCCC2)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: KCHUSIVVSOGTQZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 383.49, ALogP 4.04, HBA 5, HBD 2, PSA 86.47, QED 0.64