lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIKey: VGCHBALGMBKBRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 411.53, ALogP 2.74, HBA 5, HBD 1, PSA 64.7, QED 0.78
Compound (SMILES): S=C1N(c2ccccc2)c2nc(CN3CCOCC3)nc(N3CCOCC3)c2C2CCCN12
InChIKey: WOSHVMJATUJPDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 78780 nM (pChEMBL 4.099999904632568)
Descriptors: MW 466.61, ALogP 2.72, HBA 7, HBD 0, PSA 57.2, QED 0.63
Compound (SMILES): CC(c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCCC21)N1CCOCC1
InChIKey: URIHSPIQMWIPON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of Glu-tagged PI3KC2beta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 28640 nM (pChEMBL 4.539999961853027)
Descriptors: MW 480.64, ALogP 3.28, HBA 7, HBD 0, PSA 57.2, QED 0.61
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1
InChIKey: YYAJASOJPAGEQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 435.55, ALogP 3.42, HBA 6, HBD 1, PSA 75.86, QED 0.74
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: DPGTVVMMQHTXDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1
InChIKey: CHICMFYIXIIXQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1
InChIKey: AWYJUKXNMJGCKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 465.58, ALogP 3.43, HBA 7, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: LDIUASMGLBAAFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 479.61, ALogP 3.74, HBA 7, HBD 0, PSA 74.09, QED 0.6
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: WQITZMVRSQPEBE-HMMYKYKNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 384.44, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2cccs2)cc1
InChIKey: JHFPACFPNZKVTK-GHRIWEEISA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 390.46, ALogP 4.28, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIKey: GZULPUBRGYKVQJ-PXLXIMEGSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 441.49, ALogP 4.18, HBA 4, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3cc(OC)ccc32)c2ccc(OC)cc2)cc1
InChIKey: QZQKXQLYDKXQEB-HYARGMPZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)c(C)c2)cc1
InChIKey: NNCNRMGONNSWOX-PXLXIMEGSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 412.49, ALogP 4.84, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1
InChIKey: LKIFHIDVFOTVJU-RCCKNPSSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 414.46, ALogP 4.23, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)c(OC)c2)cc1
InChIKey: DPXPLBQYSMNEAP-XSFVSMFZSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COc1ccc(/C(=C\c2ccncc2)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: ZXSFYKFVSYYYQZ-XMHGGMMESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.42, ALogP 3.62, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COC(=O)c1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: HWVSKAVQACAYSW-HMMYKYKNSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3cc(OC)ccc32)c2ccccc2)cc1
InChIKey: CNWFMNWIZDOYAD-KGENOOAVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 414.46, ALogP 4.23, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)c1
InChIKey: MWKWKOGMYMXWOO-RCCKNPSSSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2c(C)noc2C)c2ccc(OC)cc2)cc1
InChIKey: VKZAULDFWSZIHD-DEDYPNTBSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.43, ALogP 4.49, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): NC(=O)c1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: QZCMGVPFEFHFHT-XMHGGMMESA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 397.43, ALogP 3.31, HBA 3, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)cc2OC)cc1
InChIKey: XAWQSFRCNLGYJZ-KGENOOAVSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): O=C1CN(C(=O)c2cncc(-c3ccccc3)c2)c2ccccc2N1
InChIKey: JAGBWIHWQBQGAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 329.36, ALogP 3.35, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): N#Cc1cccc(-c2cncc(C(=O)N3CC(=O)Nc4ccccc43)c2)c1
InChIKey: CBSAWQRMJJJCKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD2(2) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 354.37, ALogP 3.22, HBA 4, HBD 1, PSA 86.09, QED 0.77
Compound (SMILES): CCn1c(-c2cccnc2)nc2cc(NC(=O)COC)cc(C(=O)NCc3ccccc3)c21
InChIKey: SIXRWSUKYNSLRT-UHFFFAOYSA-N
Target: Growth/differentiation factor 8 (SINGLE PROTEIN), Mus musculus
UniProt: O08689
Assay: Antagonist activity at myostatin in mouse LbetaT2 cells transfected with -338 promoter region of FSHbeta gene conjugated to luciferase reporter assessed as inhibition of FSHbeta promoter activation by luciferase assay
Measurement: IC50 = 47920 nM (pChEMBL 4.320000171661377)
Descriptors: MW 443.51, ALogP 3.63, HBA 6, HBD 2, PSA 98.14, QED 0.43
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: KGFYQRFZYURLEH-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.42
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QYHWCROWSKRSHP-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 520.2, ALogP 2.79, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: QEXLBJRFQBGWAC-QMMMGPOBSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.23, ALogP 3.18, HBA 6, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): O=C(O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: CTHMWOXOLOMKJN-YFKPBYRVSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA relaxation assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 492.15, ALogP 2.31, HBA 5, HBD 4, PSA 124.18, QED 0.49
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: JDRIHSSGXXPQER-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 506.18, ALogP 2.7, HBA 5, HBD 4, PSA 124.18, QED 0.46
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: BGZNIXFHOSDNBY-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 520.2, ALogP 3.09, HBA 5, HBD 4, PSA 124.18, QED 0.47
Compound (SMILES): CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Br)c(Br)[nH]1)CC2
InChIKey: XTOBVHZEYFCCQZ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 462.17, ALogP 3.24, HBA 4, HBD 3, PSA 86.88, QED 0.66
Compound (SMILES): Cl.O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1
InChIKey: KZRCYRFDOFTBHY-BTQNPOSSSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EQ60
Assay: Inhibition of Cav3.2 channel in rat DRG neurons assessed as reduction in LVA currents
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 455.91, ALogP 3.34, HBA 4, HBD 1, PSA 69.72, QED 0.77
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: QWZZJNNQJSVEEN-OCOZRVBESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.46, ALogP 4.5, HBA 3, HBD 1, PSA 57.06, QED 0.73
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WOOHCDFWINCKHH-OCEACIFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 386.45, ALogP 4.64, HBA 3, HBD 1, PSA 57.06, QED 0.71
Compound (SMILES): CCCN(CCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: WWZCKJOSLFFMMU-CYYJNZCTSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK293 cell membranes
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.44, ALogP 4.78, HBA 3, HBD 1, PSA 57.06, QED 0.53
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIKey: ZARWKXFCGDTLHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2C receptor expressed in human tsA201 cells after 30 mins by inositol phosphate turnover assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 394.27, ALogP 3.53, HBA 5, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3ccoc23)c(OC)cc1Br
InChIKey: VPEJCRRRTLASBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 390.28, ALogP 4.54, HBA 4, HBD 1, PSA 43.63, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3ccsc23)c(OC)cc1Br
InChIKey: JGEBLVWABHNDMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 406.35, ALogP 5.01, HBA 4, HBD 1, PSA 30.49, QED 0.56
Compound (SMILES): COc1cc(CCNCc2cccc3ncoc23)c(OC)cc1Br
InChIKey: OKNZPILVURBUBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.27, ALogP 3.94, HBA 5, HBD 1, PSA 56.52, QED 0.62
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIKey: QBSWOTCICIQFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2A receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 392.29, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3nc[nH]c23)c(OC)cc1Br
InChIKey: UCFZWJINNYYYMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.28, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3cn[nH]c23)c(OC)cc1Br
InChIKey: SXKQBXBQCCNYIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 390.28, ALogP 3.67, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): COc1cc(CCNCc2cccc3cc[nH]c23)c(OC)cc1Br
InChIKey: DUQFSCNNWPPXLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 389.29, ALogP 4.28, HBA 3, HBD 2, PSA 46.28, QED 0.59
Compound (SMILES): COc1cc(CCNCc2ccc[nH]c2=O)c(OC)cc1Br
InChIKey: QDCQSKDZUVJKCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.24, ALogP 2.49, HBA 4, HBD 2, PSA 63.35, QED 0.74
Compound (SMILES): COc1cc(CCNCc2cccnc2OC)c(OC)cc1Br
InChIKey: XKSCFRKBRGYPPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.27, ALogP 3.2, HBA 5, HBD 1, PSA 52.61, QED 0.71
Compound (SMILES): COc1cc(CCNCc2ccccn2)c(OC)cc1Br
InChIKey: FTGWSNODMDDJLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2cccnc2)c(OC)cc1Br
InChIKey: WDRUYBMUTNCXAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2ccncc2)c(OC)cc1Br
InChIKey: AYLJWEYRCXKAIM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.24, ALogP 3.19, HBA 4, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2OC)c(OC)cc1Br
InChIKey: FSFKWEKZJSVUMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1ccc(CNCCc2cc(OC)c(Br)cc2OC)c(OC)c1
InChIKey: IPYZTKHAQSCLDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1ccc(OC)c(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: BBIMHLFFOJQGNN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2c(OC)cccc2OC)c(OC)cc1Br
InChIKey: LTMHOYKRAWHOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2A receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2F)c(OC)cc1Br
InChIKey: GXBUJLFNLNQTNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2A receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 398.27, ALogP 3.95, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIKey: ITHRILISLCBUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2A receptor expressed in HEK293 cells preincubated for 1 hr at 37 degC followed by incubated for 15 mins at room temperature by IP-One assay
Measurement: EC50 = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 396.28, ALogP 3.51, HBA 5, HBD 2, PSA 59.95, QED 0.67
Compound (SMILES): COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: NFOSUSKGYPPAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 0.4365 nM (pChEMBL 9.359999656677246)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
InChIKey: MZWUFGTUXRBVNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 366.26, ALogP 3.5, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): OC(CCn1cc(-c2ccc3ncccc3c2)nn1)CN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: VVNKMNCWRHQTDH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 497.43, ALogP 4.37, HBA 7, HBD 1, PSA 70.31, QED 0.41
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.91 nM (pChEMBL 8.539999961853027)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2
InChIKey: UXVSPCRUHCDGHS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 0.233 nM (pChEMBL 9.630000114440918)
Descriptors: MW 510.46, ALogP 4.87, HBA 4, HBD 2, PSA 55.81, QED 0.37
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccccc3c12
InChIKey: JXJSVFUEFQUINC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.57, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ADEPEJRBGJHFFA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc(C(F)(F)F)cc3c12
InChIKey: NGNLQRJYJYGKEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc([N+](=O)[O-])cc3c12
InChIKey: HGWMOAFKVPUTHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.48, HBA 4, HBD 2, PSA 109.12, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ZOYFHKSBGNUZAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: KUXATRZLTYYNKW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.27, HBA 3, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: NNDIINYNYQTYFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1cccc2c1[nH]c1c3ccccc3nc(C(=O)O)c21
InChIKey: TWECFLXNJZAZBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.29, ALogP 3.58, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): O=C(O)c1nc2cc(Cl)ccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: XRQCWSSAUMCSQV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 331.16, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.52
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1ccc2nc(C(=O)O)c3c4cccc(Cl)c4[nH]c3c2c1
InChIKey: JWICEQLMDWKZGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)cc1
InChIKey: RXWMALGCZKYSQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: DIVBIWIDMRSEHZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)c1
InChIKey: YOCBJVZWBKOHSG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: NZMKLSKDPIRQSD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: YHHOQWQVGLXXDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 2833.33 nM (pChEMBL 5.550000190734863)
Descriptors: MW 636.72, ALogP 5.04, HBA 9, HBD 4, PSA 160.49, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1)NO
InChIKey: LIYSSIOKBQZJDM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 624.69, ALogP 5.18, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1)NO
InChIKey: QFEYBEDSTQYORZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 2428.57 nM (pChEMBL 5.619999885559082)
Descriptors: MW 685.59, ALogP 5.8, HBA 8, HBD 4, PSA 151.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1)NO
InChIKey: PQXAOJPTBDMVNK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 809.52 nM (pChEMBL 6.090000152587891)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1)NO
InChIKey: ALNLKXXOMGFZNP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 102.41 nM (pChEMBL 6.989999771118164)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: CUUQIXQBMUAMLK-QKDODKLFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 8392 nM (pChEMBL 5.079999923706055)
Descriptors: MW 464.61, ALogP 4, HBA 5, HBD 2, PSA 51.1, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: JERHAMYESMKTSI-IMKBVMFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.77, ALogP 5.96, HBA 5, HBD 1, PSA 42.31, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: OMFFIQMTUFOANM-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 3443 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.6, ALogP 3.8, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: RDAXOAHVMDAOHY-CPCREDONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 534.75, ALogP 5.76, HBA 5, HBD 1, PSA 42.31, QED 0.38
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: GNVWXSAUSYCZQJ-GSDHBNRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 4136 nM (pChEMBL 5.380000114440918)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccccc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DRTBLPHNDVXELL-AFEGWXKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1311 nM (pChEMBL 5.880000114440918)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1
InChIKey: SUBVKHWASCAJSE-PCCBWWKXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.55, ALogP 3.51, HBA 4, HBD 1, PSA 30.87, QED 0.87
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccccc2)N1CCc1ccccc1
InChIKey: YIGDYGMJUIPHIY-YTCPBCGMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 470.71, ALogP 5.47, HBA 4, HBD 0, PSA 22.08, QED 0.51
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: AWUVNSPAQOHJHW-WPFOTENUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 416.57, ALogP 3.41, HBA 5, HBD 2, PSA 51.1, QED 0.78
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: CVBXZIGBTQHMOZ-DNVJHFABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 384.5, ALogP 3.9, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: WCHFHKCWWZOPBX-RBZQAINGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: NQRUEBLEXJSZRM-YTFSRNRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.5, ALogP 3.45, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: WYGYLMVTFOCJJD-RBZQAINGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.49, ALogP 4.41, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1CC[C@H](OCc2ccc(F)cc2)C[C@H]1O
InChIKey: WLPWQGRWLVHXSV-RBZQAINGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 385.52, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: VJFKEBHQHJICED-YTFSRNRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.51, ALogP 3.61, HBA 4, HBD 2, PSA 52.93, QED 0.81