lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of full length human PDE4C1 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N/F98Y double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 158.3 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N/F98Y double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N/F98Y double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 16.57 nM (pChEMBL 7.78000020980835)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: ABDRPDMPTGJLDQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 3.2, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
InChIKey: KKTVRWXNIYLETN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: JSUVPCPAVPGBBK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.68, ALogP 4.22, HBA 9, HBD 0, PSA 77.53, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: ZYNZMEVLODMRNO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 3.98, HBA 9, HBD 0, PSA 77.53, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: DJMAOAZZXABOFN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 4.37, HBA 9, HBD 0, PSA 77.53, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CC)c1=O
InChIKey: ZHLYQXBGJXSGGA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 383.45, ALogP 1.56, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A2b expressed in CHO cell membranes
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
InChIKey: ZJERWSOGIMARLB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from A1 receptor in rat brain cortex membranes by liquid scintillation counting method
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 355.4, ALogP 0.2, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human plasma assessed as inhibition of LPA production after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-CQSZACIVSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to NanoLuc-tagged BRPF1 isoform 1 bromodomain (625 to 735 residues) (unknown origin) expressed in HEK293 cells co-transfected with histone H3.3-HaloTag using furimazine as substrate after 18 hrs by NanoBRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KRHLTEMKDHBSKK-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/V362I double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 4 to 5 days in presence of 10% FBS by luciferase reporter gene assay
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 719.09, ALogP 8.75, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in HEK293 cells assessed as beta-arrestin 2 recruitment measured after 20 mins by luciferase reporter gene assay
Measurement: EC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 83 (SINGLE PROTEIN), Mus musculus
UniProt: P30731
Assay: Agonist activity at mouse GPR84 assessed as forskolin induced cAMP production incubated for 15 mins in presence of IBMX by plate reader analysis
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 stably expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: VLQRVOAJCWFFQG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y/H149R double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 184.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(O)cc2)c1=O
InChIKey: DJIVMQUGJGLQNZ-VHEBQXMUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 384.38, ALogP 2.96, HBA 8, HBD 3, PSA 151.9, QED 0.27
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: LLVFONBLAPHSSW-ISLYRVAYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.3, ALogP 3.07, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1Cl
InChIKey: SCMLGVPMSXTUNC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 463.97, ALogP 4.49, HBA 7, HBD 3, PSA 85.42, QED 0.44
Compound (SMILES): N#Cc1cc2cnccc2c2[nH]c3ccc(F)cc3c12
InChIKey: MHURZKJMJCNXDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 261.26, ALogP 3.88, HBA 2, HBD 1, PSA 52.47, QED 0.52
Compound (SMILES): COc1ccc2c(-c3ccncc3)c[nH]c2n1
InChIKey: TZFBRBFUNGMUNQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 225.25, ALogP 2.63, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by fluorescence polarization assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human C-terminal his6-tagged/N-terminal T7 gene leader sequence-tagged LTA4H using L-arginine-7-amino-4-Methylcoumarine as substrate preincubated for 30 mins followed by substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): COc1ccc2[nH]c3c4ccncc4cc(C#N)c3c2c1
InChIKey: PAHHKMMVQJCPJI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): COc1ccc2c(c1)[nH]c1c3ccncc3cc(C#N)c21
InChIKey: UVJQEKJPAVSBTA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 273.3, ALogP 3.75, HBA 3, HBD 1, PSA 61.7, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D7 using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y/H149R double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 142.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y/H149R double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 69.41 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-CQSZACIVSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR F98Y/H149R double mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 55.77 nM (pChEMBL 7.25)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC7 (518 to end residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: ABDRPDMPTGJLDQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 480.61, ALogP 3.2, HBA 9, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(C)C)cc2)n(CCCC)c1=O
InChIKey: KKTVRWXNIYLETN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP 3.44, HBA 9, HBD 0, PSA 77.53, QED 0.42
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: JSUVPCPAVPGBBK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 510.68, ALogP 4.22, HBA 9, HBD 0, PSA 77.53, QED 0.34
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCC3)cc2)n(CCCC)c1=O
InChIKey: ZYNZMEVLODMRNO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.67, ALogP 3.98, HBA 9, HBD 0, PSA 77.53, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(OCCN3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: DJMAOAZZXABOFN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 4.37, HBA 9, HBD 0, PSA 77.53, QED 0.37
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(O)cc2)n(CC)c1=O
InChIKey: ZHLYQXBGJXSGGA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 383.45, ALogP 1.56, HBA 8, HBD 1, PSA 85.29, QED 0.72
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-603 from recombinant human adenosine receptor A3 expressed in CHO cell membranes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(O)cc2)C3)n(C)c1=O
InChIKey: ZJERWSOGIMARLB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 0.2, HBA 8, HBD 1, PSA 85.29, QED 0.73
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of ATX in rat plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 542 nM (pChEMBL 6.269999980926514)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C
InChIKey: FQWDVNSBYDXPIO-CQSZACIVSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of full length BRPF1 in human HUT78 cell nuclear/chromatin extract after 45 mins by chemoproteomic competition binding assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.49, ALogP 1.94, HBA 7, HBD 2, PSA 80.53, QED 0.69
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease by fluorescence resonance energy transfer analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(CNCCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KRHLTEMKDHBSKK-KRMOPOIMSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Binding affinity to CA-SP1 P373S/A364V double mutant in HIV-1 subtype B NL4-3 infected in human MT2 cells assessed as inhibition of viral maturation by measuring virus yield after 72 hrs by luciferase reporter gene assay
Measurement: EC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 719.09, ALogP 8.75, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 0.219 nM (pChEMBL 9.65999984741211)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 0.07079 nM (pChEMBL 10.149999618530273)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 stably expressed in HEK293 cells co-expressing Galpha16 assessed as increase in intracellular calcium mobilization by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccc(O)cc2)c1=O
InChIKey: DJIVMQUGJGLQNZ-VHEBQXMUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3470.5 nM (pChEMBL 5.460000038146973)
Descriptors: MW 384.38, ALogP 2.96, HBA 8, HBD 3, PSA 151.9, QED 0.27
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): Nc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: LLVFONBLAPHSSW-ISLYRVAYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.3, ALogP 3.07, HBA 7, HBD 2, PSA 131.67, QED 0.43
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: Inhibition of MLL1 binding to N-terminal His-tagged WRD5 23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli Rosetta 2 (DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of N-terminal (His)6 and Xpress-tagged LTA4H (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as increase in aminopeptidase activity by measuring p-nitroanilide release using L-Alanine-p-nitroanilide incubated for 10 mins by UV plate reader based assay
Measurement: AC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(-c2ccc(C(=O)O)cc2)ccc1OC
InChIKey: KQGRJTMRAQWNLV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Enzyme Inhibition: Enzyme activity and inhibition assays were performed by monitoring the NADPH-dependent reduction of dihydrofolate catalyzed by the DHFR enzyme. The rate of NADPH oxidation was measured spectrophotometrically at 340 nm in assay buffer containing 20 mM TES pH 7.0, 50 mM KCl, 10 mM 2-mercaptoethanol, 0.5 mM EDTA and 1 mg/mL bovine serum albumin. All measurements were performed at room temperature by adding pure enzyme (2 mg/mL), 100 μM NADPH and 100 μM DHF to the buffer. For inhibition assays, inhibitors, dissolved in 100% DMSO, were added to the mixture and incubated for 5 minutes before the addition of DHF. Average IC50 values and standard deviations were measured in triplicate.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 402.45, ALogP 3.17, HBA 6, HBD 3, PSA 124.35, QED 0.56
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OKJCHFXBCVXSIZ-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis DHFR
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 416.48, ALogP 3.73, HBA 6, HBD 3, PSA 124.35, QED 0.54
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccc(N)cc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: WZIGNCHAFITFNX-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 490.53, ALogP 0.99, HBA 12, HBD 3, PSA 160.44, QED 0.2
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: GWNBFGJNUNUOOI-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.5, ALogP -0.22, HBA 14, HBD 3, PSA 186.22, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cn1
InChIKey: ZPAHLBXHWVNFMV-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.53, ALogP 0.82, HBA 13, HBD 2, PSA 156.54, QED 0.27
Compound (SMILES): CN(Cc1nc2c(N3CCOCC3)nc(-c3ccncc3)nc2n1C)c1ncc(C(=O)NO)cn1
InChIKey: ZGYDQVJYONGOFO-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of C-terminal His-tagged human recombinant HDAC9 (604 to 1066 residues) expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.5, ALogP 0.81, HBA 12, HBD 2, PSA 147.31, QED 0.3
Compound (SMILES): CCN(CC)CCOc1ccc(CCN2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1
InChIKey: LKZCACKRMPMZHI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine receptor A2a expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation measured as NECA EC50 at 5 uM incubated for 15 mins in presence of [3H]cAMP by liquid scintillation counting (Rvb = 68 nM)
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 454.58, ALogP 1.61, HBA 9, HBD 0, PSA 77.53, QED 0.49
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCCN(CC)CC)cc2)n(CCCC)c1=O
InChIKey: PCGDFXCJWKWRNP-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2b expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation measured as NECA EC50 at 2 uM incubated for 15 mins in presence of [3H]cAMP by liquid scintillation counting (Rvb = 73 nM)
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 538.74, ALogP 4.13, HBA 9, HBD 0, PSA 77.53, QED 0.29
Compound (SMILES): CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChIKey: REQQVBGILUTQNN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX in human plasma assessed as reduction in LPA 18:2 production after 2 hrs by LC-MS/MS analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.71, ALogP 3.43, HBA 10, HBD 1, PSA 104.24, QED 0.35
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XDMUFNNPLXHNKA-ZTESCHFWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 691.04, ALogP 8.11, HBA 5, HBD 2, PSA 86.71, QED 0.28
Compound (SMILES): CCCCCCSc1nc(O)cc(O)n1
InChIKey: UYXOAKRMLQKLQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment by luminescence assay
Measurement: EC50 = 8130 nM (pChEMBL 5.090000152587891)
Descriptors: MW 228.32, ALogP 2.56, HBA 5, HBD 2, PSA 66.24, QED 0.44
Compound (SMILES): CCCCCCCCCc1cc(O)cc(O)n1
InChIKey: JCINCSYDDSRQQC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HEK293 cells coexpressing Galpha16 protein by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 0.189 nM (pChEMBL 9.720000267028809)
Descriptors: MW 237.34, ALogP 3.79, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1
InChIKey: PFSWASUQURIOOR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in HEK293 cells assessed as beta-arrestin 2 recruitment measured after 20 mins by luciferase reporter gene assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 239.32, ALogP 1.84, HBA 3, HBD 3, PSA 77.75, QED 0.61
Compound (SMILES): COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F
InChIKey: OPHWZEQODBXRCZ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 462.86, ALogP 4.67, HBA 6, HBD 1, PSA 102.1, QED 0.52
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2cccc([N+](=O)[O-])c2)c1=O
InChIKey: HLHQJMGCPDOWLS-VHEBQXMUSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(/N=N/c2ccccc2[N+](=O)[O-])c1=O
InChIKey: DBQLLQGFGQEFFS-VHEBQXMUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.38, ALogP 3.17, HBA 9, HBD 2, PSA 174.81, QED 0.28
Compound (SMILES): CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIKey: RZKSQRIPRKWVBU-MHZLTWQESA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of 5-FAM labelled tracer from WDR5 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 669.82, ALogP 3.68, HBA 5, HBD 7, PSA 178.3, QED 0.08
Compound (SMILES): Nc1nc(-c2ccc(Cc3ccccc3)cc2)cs1
InChIKey: XYDVHKCVOMGRSY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 266.37, ALogP 3.98, HBA 3, HBD 1, PSA 38.91, QED 0.78
Compound (SMILES): O=C(Nc1ccccc1Cl)c1ccc(OC(F)F)c(OC2CCCC2)c1
InChIKey: IOCQLERZNMLYQW-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of human PDE6C using FAM-3',5'-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.81, ALogP 5.52, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3nc(CN(C)c4ncc(C(=O)NO)cn4)n(C)c3n2)cc1
InChIKey: XNNZURYUKHKSRF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant HDAC6 expressed in baculovirus infected insect Sf9 cells using Ac-peptide-AMC as substrate assessed as release of AMC preincubated for 15 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 7.78 nM (pChEMBL 8.109999656677246)
Descriptors: MW 505.54, ALogP 1.42, HBA 12, HBD 2, PSA 143.65, QED 0.28