lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNC(=N)Nc1ccc(OCC)cc1.Cl
InChIKey: NZLPWSJSIXEENN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 221.3, ALogP 2.43, HBA 2, HBD 3, PSA 57.14, QED 0.53
Compound (SMILES): CCCNC(=N)Nc1ccc(N(C)C)cc1.Cl
InChIKey: LRKIQDINEWMTDP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 220.32, ALogP 2.1, HBA 2, HBD 3, PSA 51.15, QED 0.54
Compound (SMILES): CCCNC(=N)Nc1ccc2c(c1)CCCC2.Cl
InChIKey: ODURLPUYPXNJAO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 231.34, ALogP 2.91, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CCCNC(=N)Nc1ccc(NCC)cc1.Cl
InChIKey: GFJMOGQIWSOGNJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 220.32, ALogP 2.46, HBA 2, HBD 4, PSA 59.94, QED 0.46
Compound (SMILES): CCCNC(=N)Nc1ccc2c(c1)OCO2.Cl
InChIKey: GPDNQQZURDHKBK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 221.26, ALogP 1.76, HBA 3, HBD 3, PSA 66.37, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=N)N)cc1.Cl
InChIKey: NABVWODTBYCLMT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 179.22, ALogP 1.39, HBA 2, HBD 3, PSA 71.13, QED 0.48
Compound (SMILES): CCOc1ccc(/N=C2/NCC(C)N2)cc1.Cl
InChIKey: ZFZCWADKJZJKAB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 219.29, ALogP 1.65, HBA 2, HBD 2, PSA 45.65, QED 0.81
Compound (SMILES): CC1CN/C(=N/c2ccc(N(C)C)cc2)N1.Cl
InChIKey: MDUBJOQRFFHUQI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 218.3, ALogP 1.32, HBA 2, HBD 2, PSA 39.66, QED 0.79
Compound (SMILES): CC1CN/C(=N/c2ccc3c(c2)CCCC3)N1.Cl
InChIKey: ZAGJVWVJTZWYPQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 229.33, ALogP 2.13, HBA 1, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): CCNc1ccc(/N=C2/NCC(C)N2)cc1.Cl
InChIKey: KPSLZKAMRMMBDB-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 218.3, ALogP 1.69, HBA 2, HBD 3, PSA 48.45, QED 0.72
Compound (SMILES): CC1CN/C(=N/c2ccc3c(c2)OCO3)N1.Cl
InChIKey: WXUUSQYWSZPBGZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 219.24, ALogP 0.98, HBA 3, HBD 2, PSA 54.88, QED 0.74
Compound (SMILES): CCOc1ccc(/N=C2/NCC(c3ccco3)N2)cc1.Cl
InChIKey: HRGUXTJNVDIPQL-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 271.32, ALogP 2.6, HBA 3, HBD 2, PSA 58.79, QED 0.9
Compound (SMILES): CN(C)c1ccc(/N=C2/NCC(c3ccco3)N2)cc1.Cl
InChIKey: UUEFLQROTZFXTN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 270.34, ALogP 2.27, HBA 3, HBD 2, PSA 52.8, QED 0.9
Compound (SMILES): Cl.c1coc(C2CN/C(=N/c3ccc4c(c3)CCCC4)N2)c1
InChIKey: OIEWSIVPYWQCOP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 281.36, ALogP 3.08, HBA 2, HBD 2, PSA 49.56, QED 0.89
Compound (SMILES): CCNc1ccc(/N=C2/NCC(c3ccco3)N2)cc1.Cl
InChIKey: WERYBTQUCQUDCE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 270.34, ALogP 2.63, HBA 3, HBD 3, PSA 61.59, QED 0.8
Compound (SMILES): Cl.c1coc(C2CN/C(=N/c3ccc4c(c3)OCO4)N2)c1
InChIKey: BZIVDSMEJMWSQX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.28, ALogP 1.93, HBA 4, HBD 2, PSA 68.02, QED 0.87
Compound (SMILES): CCOc1ccc(N=C2NCCN2)cc1.Cl
InChIKey: GBPVUVKJUIYUPQ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-adrenergic receptor in prefrontal cortex of human brain after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 205.26, ALogP 1.27, HBA 2, HBD 2, PSA 45.65, QED 0.78
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIKey: KVPYWPCXOCOBAY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 448.01, ALogP 4.79, HBA 3, HBD 3, PSA 67.15, QED 0.37
Compound (SMILES): NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(F)cc1
InChIKey: SBPFCSOBZCUMQN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 431.56, ALogP 4.27, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)NCCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: YRZQLUTYTYKRDR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 427.59, ALogP 4.44, HBA 3, HBD 3, PSA 67.15, QED 0.4
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: ACUKXRUOCHOLBD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 429.61, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.44
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: AUCKVKQWGROOGP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: BJMNCHJRROFKRW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 464.05, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.39
Compound (SMILES): CN(CCCC(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: GTVKVGHYJRVQGJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 447.6, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: QAQUWJFCRJVGJF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 443.64, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1
InChIKey: OVZPENSQGYNDQT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 427.59, ALogP 4.47, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccccc1Cl
InChIKey: LZJQCUMSHCBUKK-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(Cl)cc1
InChIKey: FYSUGESXRLOXAS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 462.04, ALogP 5.13, HBA 3, HBD 2, PSA 58.36, QED 0.42
Compound (SMILES): CN(CCC=C(c1ccccc1)c1ccccc1)C(CCN)C(=O)NCc1ccc(F)cc1
InChIKey: CPZASVBTBWSZLR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 445.58, ALogP 4.61, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N(C)CCC=C(c2ccccc2)c2ccccc2)cc1
InChIKey: GACONIJYXPIXDE-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 441.62, ALogP 4.78, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: CEGPXKHTVSCYAW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 439.6, ALogP 4.62, HBA 3, HBD 2, PSA 58.36, QED 0.54
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: MZSXYSXQJAPVNT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: HPYIRDDXPIEZRB-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 474.05, ALogP 5.27, HBA 3, HBD 2, PSA 58.36, QED 0.47
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(=C(c2ccccc2)c2ccccc2)CC1
InChIKey: IBOXUSBJIPXXOS-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 457.59, ALogP 4.76, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RCURIJNJFSBELZ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 453.63, ALogP 4.93, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: XHHULPRRINQQSR-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 441.62, ALogP 4.56, HBA 3, HBD 2, PSA 58.36, QED 0.51
Compound (SMILES): NCCC(C(=O)NCc1ccccc1Cl)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BEGLUOXVRUSEEJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(Cl)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: LHDSHLFQMHMVNH-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.06, ALogP 5.22, HBA 3, HBD 2, PSA 58.36, QED 0.45
Compound (SMILES): NCCC(C(=O)NCc1ccc(F)cc1)N1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: AWQUIYNPVXQIKV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.61, ALogP 4.7, HBA 3, HBD 2, PSA 58.36, QED 0.49
Compound (SMILES): Cc1ccc(CNC(=O)C(CCN)N2CCC(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DVJNJECXHHZMFU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 455.65, ALogP 4.87, HBA 3, HBD 2, PSA 58.36, QED 0.48
Compound (SMILES): O=C1Cc2c([nH]c3c(/C=C/C(=O)c4ccccc4)cccc23)-c2cccnc2N1
InChIKey: KLKWSPDHDLEUBI-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/cyclin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.42, ALogP 4.62, HBA 3, HBD 2, PSA 74.85, QED 0.4
Compound (SMILES): O=C(/C=C/c1cccc2c3c([nH]c12)-c1cccnc1NC(=O)C3)Nc1ccccc1
InChIKey: XACYBDLLGKIZLC-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/cyclin E
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.38, HBA 3, HBD 3, PSA 86.88, QED 0.45
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: ALHCVQGOFZMXLB-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 277.28, ALogP 0.75, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: CYHNOINHCQYSDZ-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 334.33, ALogP -0.13, HBA 5, HBD 4, PSA 141.83, QED 0.53
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MNDNLZYZPARUJP-FVGYRXGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Agonist activity at alpha5beta1 integrin in human K562 cells assessed as increase of fibronectin-mediated cell adhesion after 30 mins by fluorescence assay
Measurement: EC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 263.25, ALogP 0.36, HBA 4, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: STKUCSFEBXPTAY-GSUVRYNNSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 686.66, ALogP -2.52, HBA 17, HBD 8, PSA 260.59, QED 0.08
Compound (SMILES): COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O
InChIKey: WACBUPFEGWUGPB-MIUGBVLSSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 446.41, ALogP 0.35, HBA 10, HBD 5, PSA 159.05, QED 0.37
Compound (SMILES): C=C(CC(=O)/C=C(/C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: RBKNUZZIFIXLPQ-QIMDAVKNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 512.64, ALogP 3.97, HBA 6, HBD 3, PSA 128.97, QED 0.48
Compound (SMILES): N=C(N)NC(C(=O)NCC(=O)N1CCC(c2cc(-c3cccc(Cl)c3Cl)n[nH]2)CC1)C1CCCCC1
InChIKey: SSSXBBASYYVGCI-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Binding affinity to IL-2 (unknown origin)
Measurement: Kd = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 534.49, ALogP 3.64, HBA 4, HBD 5, PSA 139.99, QED 0.27
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JLUQWCZYPJKNMK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 372.87, ALogP 4.05, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): O=C1c2ccccc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CPFAMVVFLCOFSK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 354.88, ALogP 3.91, HBA 3, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCN(c3ccc(Cl)cc3)CC1)C2
InChIKey: XASUAOWUPBWGMW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 358.89, ALogP 4.41, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): FC(F)(F)c1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: APDUBUJHUYQKMX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.4, ALogP 3.69, HBA 4, HBD 0, PSA 28.6, QED 0.73
Compound (SMILES): Cc1ccc(N2CCN(CCCOc3ccc(F)cc3)CC2)nc1
InChIKey: VFOLOUVNAQBRDB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 329.42, ALogP 3.12, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): Cc1ccc(N2CCN(CCCSc3ccc(F)cc3)CC2)nc1
InChIKey: FLNJSRMYQSEHEU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.49, ALogP 3.83, HBA 4, HBD 0, PSA 19.37, QED 0.58
Compound (SMILES): Cc1ccc(N2CCN(CCCCc3ccc(F)cc3)CC2)nc1
InChIKey: KERODJLVCVZLOA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.45, ALogP 3.67, HBA 3, HBD 0, PSA 19.37, QED 0.75
Compound (SMILES): Clc1ccc(N2CCN(CCCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: RTLWHVNMZFCSDU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 7939 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.92, ALogP 5.02, HBA 4, HBD 0, PSA 32.51, QED 0.54
Compound (SMILES): Clc1ccc(N2CCN(CCCCc3nc4ccccc4o3)CC2)cc1
InChIKey: MPXAUEBSMOIQSB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.9, ALogP 4.63, HBA 4, HBD 0, PSA 32.51, QED 0.59
Compound (SMILES): Clc1ccc(N2CCN(CCCc3nc4ccccc4o3)CC2)cc1
InChIKey: ZLUCWPDQINEIOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 355.87, ALogP 4.24, HBA 4, HBD 0, PSA 32.51, QED 0.69
Compound (SMILES): Clc1ccc(N2CCN(CCc3nc4ccccc4o3)CC2)cc1
InChIKey: YAYOCPNPBHLJQS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 341.84, ALogP 3.85, HBA 4, HBD 0, PSA 32.51, QED 0.72
Compound (SMILES): Clc1ccc(N2CCN(CCc3cc4ccccc4o3)CC2)cc1
InChIKey: SOTOLGCHXNIWRF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 282.9 nM (pChEMBL 6.550000190734863)
Descriptors: MW 340.85, ALogP 4.45, HBA 3, HBD 0, PSA 19.62, QED 0.7
Compound (SMILES): Clc1ccc(N2CCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: BPHVHUHFXREQBY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 1408 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.88, ALogP 4.84, HBA 3, HBD 0, PSA 19.62, QED 0.65
Compound (SMILES): Clc1ccc(N2C[C@H]3C[C@@H]2CN3CCCc2cc3ccccc3o2)cc1
InChIKey: DXBXHKYLHOPBKN-WOJBJXKFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by PDSP assay
Measurement: Ki = 670.7 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.89, ALogP 4.98, HBA 3, HBD 0, PSA 19.62, QED 0.63
Compound (SMILES): Clc1ccc(N2CCCN(CCCc3cc4ccccc4o3)CC2)cc1
InChIKey: MKNOKGDTUIIQRL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human dopamine D1 receptor by PDSP assay
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 368.91, ALogP 5.23, HBA 3, HBD 0, PSA 19.62, QED 0.61
Compound (SMILES): c1cnc(N2CCN(CCCc3nc4ccccc4s3)CC2)nc1
InChIKey: PQVQCEDGSJVHMK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat dopamine D4 receptor by PDSP assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 339.47, ALogP 2.84, HBA 6, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2c(C)cccc21
InChIKey: PUNLLTFBKSEJRJ-MLZXBFFUSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cc(C)ccc21
InChIKey: KHXSEEGTXMJURJ-JUPRZYRNSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2ccc(C)cc21
InChIKey: TZMKYYXLMOFFMM-NDMWHMLYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): CC(=C/C=C/C(C)=C/C(=O)O)/C=C1\CCCc2cccc(C)c21
InChIKey: BNDWDYJEHFQYFR-GYMMWQCESA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXR-alpha-ligand binding domain homodimers assessed as coactivator recruitment by measuring GRIP1 binding to receptor by isothermal titration calorimetry
Measurement: Kd = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 308.42, ALogP 5.25, HBA 1, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: HOTDSHUZUQSKJD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorimetry
Measurement: Kd = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 375.28, ALogP 4.45, HBA 5, HBD 1, PSA 55.11, QED 0.69
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1
InChIKey: KKCBTRGIGVWQFK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorimetry
Measurement: Kd = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 393.27, ALogP 4.59, HBA 5, HBD 1, PSA 55.11, QED 0.66
Compound (SMILES): Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1
InChIKey: JEEOGRYTTNEULC-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Binding affinity to Plasmodium falciparum DHODH by isothermal titration calorimetry
Measurement: Kd = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 397.23, ALogP 4.49, HBA 5, HBD 1, PSA 55.11, QED 0.65
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@H](CCCCCOCC23CC4CC(CC(C4)C2)C3)NC[C@H]1O
InChIKey: DSUJWPNNYYUONL-WJYXQZPZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 367.53, ALogP 1.83, HBA 5, HBD 4, PSA 81.95, QED 0.49
Compound (SMILES): N#C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KOTKTRIZKDUYEA-ZXXMMSQZSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 158.16, ALogP -2.44, HBA 5, HBD 4, PSA 96.51, QED 0.31
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC[C@H]3NC[C@@H](O)[C@H](O)[C@H]3O)cccc12
InChIKey: BIZLZAFYXUTUMV-WCZJQEMASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human lysosomal beta-glucocerebrosidase using 2,4-dinitrophenyl-beta-D-glucopyranoside as substrate by UV spectrophotometric analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 395.48, ALogP -0.76, HBA 7, HBD 5, PSA 122.13, QED 0.45
Compound (SMILES): CC(C)OC(=O)CCc1ccc(O)c(O)c1
InChIKey: HDZYZILZFWKXGN-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa recombinant PqsD expressed in Escherichia coli BL21 (lambdaDE3) using ACoA/beta-ketodecanoic acid as substrate after 10 mins
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 224.26, ALogP 1.98, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: IHUSAUOGQDOBGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 416.57, ALogP 2.71, HBA 6, HBD 1, PSA 65.54, QED 0.67
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCN2CCN(c3nsc4ccccc34)CC2)c1
InChIKey: PPDKTZHRAFOGEZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSDm from human recombinant 5-HT6 receptor expressed in HEK293 cell membrane after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 430.6, ALogP 3.1, HBA 6, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](Cc6ccccc6)NC(=O)OC(C)(C)C)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YGHMONWOVYVKOV-VBTQCZFOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 746.04, ALogP 9.58, HBA 7, HBD 1, PSA 108, QED 0.22
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)Cc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: YSJHTFGZBULHSD-ZTQKKLPLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 13740 nM (pChEMBL 4.860000133514404)
Descriptors: MW 645.93, ALogP 8.01, HBA 6, HBD 1, PSA 95.69, QED 0.32
Compound (SMILES): CNCC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GRFISUHGNXTIQQ-AWTOMRQRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 20390 nM (pChEMBL 4.690000057220459)
Descriptors: MW 555.8, ALogP 6.27, HBA 6, HBD 1, PSA 81.7, QED 0.41
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](N)Cc6c[nH]c7ccccc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OSJQXWILHFFBDU-NPVIHDMJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 684.96, ALogP 8.49, HBA 6, HBD 2, PSA 111.48, QED 0.3
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TWMXGZWEISILIC-LXYXONKRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 584.84, ALogP 5.73, HBA 7, HBD 2, PSA 121.71, QED 0.4
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCCCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: OGTXRRMPMYDBMT-WDIPUWLYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 19980 nM (pChEMBL 4.699999809265137)
Descriptors: MW 612.9, ALogP 6.51, HBA 7, HBD 2, PSA 121.71, QED 0.25
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: KWIXKAAGOYKAOV-YSIOMAOMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 18940 nM (pChEMBL 4.71999979019165)
Descriptors: MW 613.84, ALogP 6.24, HBA 7, HBD 2, PSA 132.99, QED 0.34
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCC(=O)OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: FHLUPNCWSRMRAC-FHNBYQFJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 16050 nM (pChEMBL 4.789999961853027)
Descriptors: MW 703.96, ALogP 7.9, HBA 8, HBD 1, PSA 121.99, QED 0.21
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: NDJKXSGBEBFEPL-RSEOUFHTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 599.81, ALogP 5.85, HBA 7, HBD 2, PSA 132.99, QED 0.38
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CC(=O)OCc6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UUUWWGUYRAWBRB-HPPZXAQFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 28080 nM (pChEMBL 4.550000190734863)
Descriptors: MW 689.93, ALogP 7.51, HBA 8, HBD 1, PSA 121.99, QED 0.23
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: BQAKSUMTOOZHQG-XWEVEMRCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 23830 nM (pChEMBL 4.619999885559082)
Descriptors: MW 577.64, ALogP 7.27, HBA 4, HBD 1, PSA 63.6, QED 0.28
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OC/C=C/CBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: QXKIVQKIDVKKTD-GTBRJVQMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 29630 nM (pChEMBL 4.53000020980835)
Descriptors: MW 603.68, ALogP 7.82, HBA 4, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCCCCCBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: IXPQOVLMLPXTNL-KNPCULJYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 13020 nM (pChEMBL 4.880000114440918)
Descriptors: MW 633.75, ALogP 8.83, HBA 4, HBD 1, PSA 63.6, QED 0.17
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: AICJYSXUHPYYBI-IREBYWSLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 526.81, ALogP 5.79, HBA 4, HBD 3, PSA 92.42, QED 0.4
Compound (SMILES): CC(C)(C)OC(=O)NCCCNC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: TXOXODKTTKQDPA-PZPBRRGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 626.92, ALogP 7.36, HBA 5, HBD 3, PSA 104.73, QED 0.28
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: PVWSDFWXQOAOCN-JYVVQSDUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 41760 nM (pChEMBL 4.380000114440918)
Descriptors: MW 540.83, ALogP 6.18, HBA 4, HBD 3, PSA 92.42, QED 0.36
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCN)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: RXVHRXIOSJNPAK-JOKULHESSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 554.86, ALogP 6.57, HBA 4, HBD 3, PSA 92.42, QED 0.32
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O/C(=N\C6CCCCC6)NC6CCCCC6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XGTJWNVNQGTBDI-MQXHQLTJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 677.03, ALogP 9.48, HBA 5, HBD 2, PSA 87.99, QED 0.18
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)On6nnc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: XEVYSBZDMALPKK-DIULBLBCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 587.81, ALogP 6.73, HBA 7, HBD 1, PSA 94.31, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GOMDIOPXFUESDK-NWHYMTRRSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 879.01, ALogP -5.08, HBA 14, HBD 12, PSA 359.44, QED 0.07
Compound (SMILES): C[C@H](O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: LCYTUQNPPBLNJZ-ZETCQYMHSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.29, ALogP 1.5, HBA 6, HBD 4, PSA 115.06, QED 0.57
Compound (SMILES): CC(=O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: RWRSHBQDDHCLAY-UHFFFAOYSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.28, ALogP 1.71, HBA 6, HBD 3, PSA 111.9, QED 0.66
Compound (SMILES): C[C@@H](O)[C@@H](O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: BMKQPAJRQUUYGC-NPMWZIQKSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.29, ALogP 0.99, HBA 7, HBD 5, PSA 135.29, QED 0.47
Compound (SMILES): CC(=O)C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChIKey: MOMXJBBUVWRYDS-UHFFFAOYSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of AGR quorum sensing system in methicillin-resistant Staphylococcus aureus AH2759 incubated for 15 hrs by P3-LUX reporter gene assay
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 328.28, ALogP 1.2, HBA 7, HBD 4, PSA 132.13, QED 0.56
Compound (SMILES): Nc1nccn1CC(O)c1ccc(Cl)cc1F
InChIKey: BHVJFZCDKTUUOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 255.68, ALogP 1.99, HBA 4, HBD 2, PSA 64.07, QED 0.88
Compound (SMILES): Nc1nccn1CC(O)c1cccc(Cl)c1Cl
InChIKey: GJJKFZWOGWBJDN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 272.13, ALogP 2.51, HBA 4, HBD 2, PSA 64.07, QED 0.9
Compound (SMILES): Cc1cn(CC(O)c2ccc(Cl)cc2Cl)c(N)n1
InChIKey: RPROYMMSQHRAPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 286.16, ALogP 2.81, HBA 4, HBD 2, PSA 64.07, QED 0.91
Compound (SMILES): Cc1nc(N)n(CC(O)c2ccc(Cl)cc2Cl)c1C
InChIKey: GVBRVXLPACXELO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33300 nM (pChEMBL 4.478000164031982)
Descriptors: MW 300.19, ALogP 3.12, HBA 4, HBD 2, PSA 64.07, QED 0.92
Compound (SMILES): Nc1nc(C2CC2)cn1CC(O)c1ccc(Cl)cc1Cl
InChIKey: HXADAYAVRFSXMU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 312.2, ALogP 3.38, HBA 4, HBD 2, PSA 64.07, QED 0.91