lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2ccc(CC)cc2c1O
InChIKey: ZFOFJXFVCJQXBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flumazenil from human recombinant GABAA alpha-1-beta-2-gamma-2S receptor expressed in HEK293 cells
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 245.28, ALogP 2.68, HBA 4, HBD 1, PSA 59.42, QED 0.84
Compound (SMILES): Fc1cnc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: PYXJKYJAFMLYMS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha2 receptor plus beta3gamma2
Measurement: Ki = 10.91 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.31, ALogP 4.96, HBA 4, HBD 0, PSA 51.56, QED 0.46
Compound (SMILES): Fc1cnc(-c2cc(-c3cnnc(-c4c(F)cc(F)cc4F)c3)ccc2F)c(F)c1
InChIKey: AHHSTGLUTRNWRJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha2 receptor plus beta3gamma2
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 417.31, ALogP 5.71, HBA 3, HBD 0, PSA 38.67, QED 0.4
Compound (SMILES): C#CCn1ccc(OCc2ccccc2)cc1=O
InChIKey: RYMMYIKJVZTFPY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.27, ALogP 2.06, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): Nc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: VDPUOHFJPAWBKO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 340.81, ALogP 3.71, HBA 4, HBD 1, PSA 57.25, QED 0.72
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccc([N+](=O)[O-])cc1Cl
InChIKey: RIQOGTFTKRBIMQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 370.79, ALogP 4.04, HBA 5, HBD 0, PSA 74.37, QED 0.48
Compound (SMILES): Clc1nc(-c2nccs2)c2sccc2n1
InChIKey: GWBPGRWRSLAHEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 253.74, ALogP 3.47, HBA 5, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: BCGFASHRDSXLNN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 261.38, ALogP 3.94, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N(C)C)nc3ccsc23)nc1
InChIKey: MIIZNLIOWNGHCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 270.36, ALogP 3.13, HBA 5, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CN(C)c1nc(-c2cnccn2)c2sccc2n1
InChIKey: BWJYNCQEEXAZPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 257.32, ALogP 2.21, HBA 6, HBD 0, PSA 54.8, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccccn2)c2sccc2n1
InChIKey: RRUBGPMMGVDXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 256.33, ALogP 2.82, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CN(C)c1nc(-c2cn[nH]c2)c2sccc2n1
InChIKey: IKGOKLKEMKEDFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 3079 nM (pChEMBL 5.510000228881836)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(N)=O)c(O)c1=O
InChIKey: VCWQGATWLYZGOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.39, ALogP 0.95, HBA 6, HBD 3, PSA 127.31, QED 0.73
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)c(O)c1=O
InChIKey: HTCXQAIZGKXKOW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.46, ALogP 1.26, HBA 7, HBD 2, PSA 118.36, QED 0.78
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: IUPQZKFASASZOC-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of Pseudomonas aeruginosa LasR
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): Cc1noc(-c2cn3ncnc(Nc4cnc5[nH]c(C)cc5c4)c3c2C(C)C)n1
InChIKey: DCORLGVOPVBDRF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 388.44, ALogP 4.14, HBA 8, HBD 2, PSA 109.82, QED 0.48
Compound (SMILES): O=C(Cc1cccc(I)c1)N[C@H]1CCOC1=O
InChIKey: KBUNROHADPJPKR-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL after 1.5 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 345.14, ALogP 1.27, HBA 3, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): O=C(N[C@H]1CCOC1=O)c1ccc(Br)cc1
InChIKey: FKBDDIATWGVLAF-VIFPVBQESA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Antagonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli assessed as inhibition of dodecanoyl homoserine lactone induced production of beta-galactosidase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.11, ALogP 1.49, HBA 3, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2csc(-c3cccnc3)n2)c1
InChIKey: TXCHPCLMZFMMMS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.37, ALogP 3.77, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCOc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: RGXBRYANHNSPHQ-VBKZILBWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 352.39, ALogP 2.06, HBA 5, HBD 1, PSA 74.02, QED 0.92
Compound (SMILES): NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
InChIKey: VYBKJKUFXIAVJM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.51, ALogP 1.42, HBA 8, HBD 5, PSA 147.19, QED 0.18
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: MJXIPRPHBIFHJC-MGPUTAFESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 336.39, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccc(F)cc3)c2n1
InChIKey: MZESVGYCZMDKDP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 352.33, ALogP 2.57, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OLIZEOZRLLYHDY-HNAYVOBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 326.4, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3cccs3)c2n1
InChIKey: GKLBSQTXWHNDSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 340.37, ALogP 2.49, HBA 8, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
InChIKey: WTMAGSBNGPVFQV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.3, ALogP 2.02, HBA 8, HBD 2, PSA 125, QED 0.59
Compound (SMILES): c1nc(N2CCc3[nH]cnc3C2)c2cc[nH]c2n1
InChIKey: RNQMCOZOSONNRJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 240.27, ALogP 1.24, HBA 4, HBD 2, PSA 73.49, QED 0.67
Compound (SMILES): Clc1c[nH]c2ncnc(N3CCc4[nH]cnc4C3)c12
InChIKey: YFFJXGRXFASBDL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 274.72, ALogP 1.9, HBA 4, HBD 2, PSA 73.49, QED 0.71
Compound (SMILES): C[C@@H](NC(=O)n1cnc2c(-c3ccco3)nc(N)nc21)c1ccccc1
InChIKey: NNZNWPJLQJFDKS-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 348.37, ALogP 2.99, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Cc1nnc(-c2cc(Cl)ccc2Nc2ncnc3[nH]ccc23)[nH]1
InChIKey: KCGZDMJBAZEEGK-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.76, ALogP 3.45, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccc(Cl)cc2Nc2ncnc3[nH]ccc23)[nH]1
InChIKey: JWYQFWHTSZDXMD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.76, ALogP 3.45, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): Cc1nnc(-c2ccccc2Nc2ncnc3[nH]ccc23)[nH]1
InChIKey: OKGCSZUKOGMZAL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 291.32, ALogP 2.8, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): CNC(=O)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: WXVGJQWDAAQLMC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.1, ALogP 2.58, HBA 3, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): NC(=O)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: DTMNLXGNQMRBKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 381.07, ALogP 2.32, HBA 3, HBD 3, PSA 113.51, QED 0.71
Compound (SMILES): O=C(O)c1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: KWEJXOWFJZXSQP-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 369.8, ALogP 3.83, HBA 4, HBD 1, PSA 68.53, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: ROGRWHZGEHIBNQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 471.19, ALogP 4.15, HBA 3, HBD 3, PSA 99.52, QED 0.49
Compound (SMILES): N#Cc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: QFGISWQPKALNCO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.81, ALogP 4, HBA 4, HBD 0, PSA 55.02, QED 0.7
Compound (SMILES): NC(=O)c1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: MHMAAFIIFGJJGY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 368.82, ALogP 3.23, HBA 4, HBD 1, PSA 74.32, QED 0.73
Compound (SMILES): CN(C)c1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: XFROMHAKVQVKQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2nccn2C)c2sccc2n1
InChIKey: PYBJKDFKVLVPFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 259.34, ALogP 2.16, HBA 6, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1csc(-c2nc(N(C)C)nc3ccsc23)n1
InChIKey: RHKUYOQQESUGNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1cnc(-c2nc(N(C)C)nc3ccsc23)s1
InChIKey: FXLNAONFFGCVNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1nc(-c2nc(N(C)C)nc3ccsc23)sc1C
InChIKey: DFZWYHQYSZQCEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 290.42, ALogP 3.5, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: SZKQALNYSPFARI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.42, ALogP 1.21, HBA 6, HBD 3, PSA 113.32, QED 0.73
Compound (SMILES): Cc1noc(-c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2O)n1
InChIKey: ZKMZYPLUBVXFMS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.43, ALogP 2.21, HBA 8, HBD 2, PSA 123.14, QED 0.67
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2cccc3cc[nH]c23)c(O)c1=O
InChIKey: AJGWMYJQISFUBH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.41, ALogP 2.19, HBA 5, HBD 3, PSA 100.01, QED 0.67
Compound (SMILES): Cc1noc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4F)c3c2C(C)C)n1
InChIKey: DNLFTHMQMOVEOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 392.4, ALogP 3.97, HBA 8, HBD 2, PSA 109.82, QED 0.48
Compound (SMILES): Cc1noc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)n1
InChIKey: RSSKQOASPNWTBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: SGDZSJUYCLTPRG-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCCCCCCCCCCS(=O)(=O)N[C@H]1CCOC1=O
InChIKey: VORQHUVHBIHSJY-AWEZNQCLSA-N
Target: PhzR (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9RMS5
Assay: Agonist activity at Pseudomonas aeruginosa QscR expressed in Escherichia coli JLD271 harboring QscR expression plasmid pJN105Q and pPA1897-lacZ transcriptional fusion reporter pSC11-Q measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.47, ALogP 2.75, HBA 4, HBD 1, PSA 72.47, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1OC(F)F)c1csc(-c2cccnc2)n1
InChIKey: PFJLWMBSVUBDHT-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.35, ALogP 4.06, HBA 5, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: KQAWRUCRTMUOJJ-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.39, ALogP 1.83, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OKJDGNKVEJTMBB-KBXCAEBGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 310.35, ALogP 0.73, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): N.N.N.N.O=P(O)(O)OC[C@H]1O[C@H](OCCCCCCCCCCCCO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: UTPPSMKZOSQRIN-LUDPBEHPSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 686.58, ALogP -1.25, HBA 14, HBD 10, PSA 291.82, QED 0.05
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCC3)C[C@H]1CN
InChIKey: AFBGSNRISAOHKD-FUHWJXTLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 286.42, ALogP 2.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: PRTQZTFEHWCKDF-BLLLJJGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 290.36, ALogP 1.5, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: LXFLYTRXPWVMTB-SUMWQHHRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCCc3ccccc3)c2n1
InChIKey: ZYZWFDVXMLCIOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.37, ALogP 2.47, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): C[C@H](NC(=O)n1cnc2c(-c3ccco3)nc(N)nc21)c1ccccc1
InChIKey: NNZNWPJLQJFDKS-NSHDSACASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.37, ALogP 2.99, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Clc1c[nH]c2ncnc(Nc3ccccc3-c3nnc[nH]3)c12
InChIKey: KETKYSSUSUDHEN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 311.74, ALogP 3.14, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: HOIUTDBGOMHLBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)Nc3ccccc3)c2n1
InChIKey: QMEASQQMYFHHFE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 320.31, ALogP 2.75, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): c1ccc(-c2nnc[nH]2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDTMEWDAVQAOHU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 277.29, ALogP 2.49, HBA 5, HBD 3, PSA 95.17, QED 0.53
Compound (SMILES): Cn1ccc2c(Nc3ccccc3-c3nnc[nH]3)ncnc21
InChIKey: LVECTYXKIWCLTM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.32, ALogP 2.5, HBA 6, HBD 2, PSA 84.31, QED 0.61
Compound (SMILES): Cc1c[nH]c2ncnc(Nc3ccccc3-c3nnc[nH]3)c12
InChIKey: UBIKUVKCWZPHLD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 291.32, ALogP 2.8, HBA 5, HBD 3, PSA 95.17, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: MCWQKJKJVFCSKO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 457.17, ALogP 4.48, HBA 3, HBD 3, PSA 99.52, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: AVBZVRGTYICWDB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.16, ALogP 4.62, HBA 3, HBD 3, PSA 99.52, QED 0.48
Compound (SMILES): O=P(O)(O)C(F)(F)c1cc2nc(/C=C/c3ccccc3)ccc2cc1Br
InChIKey: KICFKGJFXJBOMV-SOFGYWHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 440.18, ALogP 5.39, HBA 2, HBD 2, PSA 70.42, QED 0.53
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc3cc(Br)c(C(F)(F)P(=O)(O)O)cc3n2)c1
InChIKey: NSFPAXHJZWJVLM-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.19, ALogP 5.09, HBA 3, HBD 3, PSA 107.72, QED 0.44
Compound (SMILES): O=c1cc(OCCCn2nnc3ccccc32)ccn1Cc1ccccc1Cl
InChIKey: PZYZXQLBYSXCSC-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.86, ALogP 3.76, HBA 6, HBD 0, PSA 61.94, QED 0.45
Compound (SMILES): O=c1cc(OCCCn2ccnc2)ccn1Cc1ccccc1Cl
InChIKey: RHMVLKZRKSFURU-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.81, ALogP 3.22, HBA 5, HBD 0, PSA 49.05, QED 0.62
Compound (SMILES): O=c1cc(OCCCn2ccc3ccccc32)ccn1Cc1ccccc1Cl
InChIKey: VHZJTPXVMGCZDY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.89, ALogP 4.97, HBA 4, HBD 0, PSA 36.16, QED 0.42
Compound (SMILES): Cc1cnc(Sc2nc3cc(Cl)c(Cl)cc3nc2C(F)(F)F)s1
InChIKey: ZKLJKGNFERVPOC-UHFFFAOYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in BHK cells assessed as cAMP accumulation
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.25, ALogP 5.87, HBA 5, HBD 0, PSA 38.67, QED 0.54
Compound (SMILES): Cc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: FXPGCOOTNCEQQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 427.57, ALogP 4.3, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): Cc1cc(O)c(C)c2sc(N)nc12
InChIKey: RUTNKAMSWIPHJW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of mutant HTT (unknown origin) mediated HD exon 1 protein aggregation
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 194.26, ALogP 2.2, HBA 4, HBD 2, PSA 59.14, QED 0.68
Compound (SMILES): OCCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: RTVGVVIYUCCTBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 261.31, ALogP 2.36, HBA 6, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2ccoc2)c2sccc2n1
InChIKey: VONRTYGRAFFNFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: IWTXHGKRHJCTKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 262.36, ALogP 2.88, HBA 6, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Nc1nc(-c2nccs2)c2sccc2n1
InChIKey: CLNBBLGSLDNSMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 234.31, ALogP 2.4, HBA 6, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2sccc2n1
InChIKey: SHZNJNOVLJASQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CCOc1ccccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O
InChIKey: DMTQWFCGBWIWPC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 359.43, ALogP 2.11, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O
InChIKey: FTYLDFCKUWPBJJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 333.36, ALogP 1.85, HBA 5, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): CC(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2S(C)(=O)=O)n1
InChIKey: VUTLTMHYHCNBJO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 397.43, ALogP 1.66, HBA 7, HBD 3, PSA 129.48, QED 0.72
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3cnc4[nH]ccc4c3)c2c1C(C)C
InChIKey: YETJKAJTUKZLDQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 350.38, ALogP 3.26, HBA 7, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): CCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 227.3, ALogP 1.78, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: ZISJNXNHJRQYJO-CMDGGOBGSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AhR in human recombinant HepG2-Lucia AhR cell incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 27.34 nM (pChEMBL 7.559999942779541)
Descriptors: MW 254.33, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1ccc(C#N)n1C)c1c(F)cccc1Cl
InChIKey: OVRPUVGBRNDNAS-VIFPVBQESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 kinase domain (unknown origin) (1 to 312 domain) incubated for 30 mins in presence of ATP
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 305.74, ALogP 3.18, HBA 3, HBD 1, PSA 57.82, QED 0.95
Compound (SMILES): COc1ccccc1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: PBCXCIIXLDABDM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 311.37, ALogP 3.47, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CC(C)c1ccccc1NC(=O)c1csc(-c2cccnc2)n1
InChIKey: ACVYDYSOWSACTF-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.42, ALogP 4.58, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: XMOVWPQOTYUSTK-FXAWDEMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.42, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CC#CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: FCURKYXBYVWDLH-FXAWDEMLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.44, ALogP 2.1, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): N.N.N.N.O=P(O)(O)OC[C@H]1O[C@H](OCCCCCCCCCCO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: KOJHCTVCPGHYLY-GNLUPQRZSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 658.52, ALogP -2.03, HBA 14, HBD 10, PSA 291.82, QED 0.05
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: BKSPAXUSQQHIDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ILKYNXUJXDGZRH-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 308.38, ALogP 0.93, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): Cc1oncc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: XSJUZZWXFYDPDG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 265.32, ALogP 3.45, HBA 3, HBD 1, PSA 54.71, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3F)c2n1
InChIKey: IYPMOYPLNFSVQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc2ccc(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: PVNXWCNHMYXSGF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.18, ALogP 2.77, HBA 2, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: NFJKMBLLJLHDJR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by fluorescein diphosphate assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.07, ALogP 3.53, HBA 2, HBD 2, PSA 70.42, QED 0.81
Compound (SMILES): O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1
InChIKey: JVMMVAMVYZNGOE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.5, ALogP 5.47, HBA 4, HBD 0, PSA 36.16, QED 0.33
Compound (SMILES): O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
InChIKey: ZYCNTFPWNABXJA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 442.95, ALogP 6.13, HBA 4, HBD 0, PSA 36.16, QED 0.28
Compound (SMILES): COc1ccc(Cn2ccc(OCCCn3c4ccccc4c4ccccc43)cc2=O)cc1
InChIKey: KQBWZCYCTLKATL-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 438.53, ALogP 5.48, HBA 5, HBD 0, PSA 45.39, QED 0.3
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccnc(F)c3)ccc2n1CC1CCOCC1
InChIKey: FMTIXQZYSBSWJA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 431.53, ALogP 4.13, HBA 6, HBD 0, PSA 74.08, QED 0.58
Compound (SMILES): O=c1cc(OCc2ccc3ccccc3c2)ccn1Cc1ccccc1Cl
InChIKey: GZCQMBPYHYUNPY-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P54616
Assay: Inhibition of Bacillus anthracis Enoyl ACP reductase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.86, ALogP 5.28, HBA 3, HBD 0, PSA 31.23, QED 0.47
Compound (SMILES): CC(C)(C)c1nc2cc(S(=O)(=O)c3ccco3)ccc2n1CC1CCOCC1
InChIKey: SRUAHFNOFDLLCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 402.52, ALogP 4.19, HBA 6, HBD 0, PSA 74.33, QED 0.65
Compound (SMILES): CCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: ABBJGBXBPXOWOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 457.6, ALogP 4.39, HBA 7, HBD 0, PSA 83.31, QED 0.55
Compound (SMILES): CNc1nc(-c2ccco2)c2sccc2n1
InChIKey: JJILBKPHHSQIHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 231.28, ALogP 2.99, HBA 5, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: ZXENVOVUMSKHIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 245.31, ALogP 3.38, HBA 5, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCc1nc(-c2cccc(C)n2)c2sccc2n1
InChIKey: YQMIBLJSKYDOQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 255.35, ALogP 3.62, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cc3ccccc3s2)c2sccc2n1
InChIKey: XRBONJUPIUVING-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 1326 nM (pChEMBL 5.880000114440918)
Descriptors: MW 311.44, ALogP 4.64, HBA 5, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): Cc1noc(-c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)nc(O)c2O)n1
InChIKey: SCQRGTPZCUVFLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.4, ALogP 2.61, HBA 8, HBD 3, PSA 134.26, QED 0.61
Compound (SMILES): CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)nc(O)c1O
InChIKey: KSIGQUIBZJBDJE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.39, ALogP 1.61, HBA 6, HBD 4, PSA 124.44, QED 0.64
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3cnc4[nH]ccc4c3)c2c1C
InChIKey: NVXXTXNHZCMBKS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 322.33, ALogP 2.44, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): CC(C)c1c(OC[C@@H](C)O)cn2ncnc(Nc3cnc4[nH]ccc4c3)c12
InChIKey: UGDNQYIMJCMMJI-GFCCVEGCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 366.43, ALogP 3.23, HBA 7, HBD 3, PSA 100.36, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: CRPSLFMUGWFWGH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: PPIFUYCFGJGTGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Hi5 cells
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.56, ALogP 4.26, HBA 4, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: DPZXJEKKYPDJHQ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 551.56, ALogP 5.26, HBA 6, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1
InChIKey: WTSAUOAPZYLYFR-KRWDZBQOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 533.57, ALogP 5.12, HBA 6, HBD 1, PSA 65.26, QED 0.41
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1F
InChIKey: JZSROLNMVMWIPH-GOSISDBHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 517.55, ALogP 3.35, HBA 7, HBD 2, PSA 85.49, QED 0.45
Compound (SMILES): c1cc(-c2nccs2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: CDJSNQBVAYXVIN-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 267.36, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): N.N.N.N.O=P(O)(O)OC[C@H]1O[C@H](OCCCCCCCCO[C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: ANNDXHSTLVWRMH-WCGFAPAMSA-N
Target: Cation-independent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11717
Assay: Displacement of pentamannosyl phosphate bovine serum albumin from M6P/IGF2R
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 630.47, ALogP -2.81, HBA 14, HBD 10, PSA 291.82, QED 0.06
Compound (SMILES): c1ccc(-c2cccc3c2CCC3c2ncc[nH]2)nc1
InChIKey: WOAORDZNFUQOSX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(-c2cccc3c2CCC3c2ncc[nH]2)c1
InChIKey: DYDXENMSZODUFG-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(-c2ncco2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: MWTDIAXAEKTMKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 251.29, ALogP 3.14, HBA 3, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Nc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: XBESCJVITPKCJA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: UMKVVIWHHKNNEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity at human adenosine A2A receptor
Measurement: Ki = 4105 nM (pChEMBL 5.389999866485596)
Descriptors: MW 335.32, ALogP 2.42, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): Cn1ccc(-c2cccc3c2CCC3c2ncc[nH]2)n1
InChIKey: RDVMPVYUEVZOKC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human cloned adrenergic alpha-1A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 1300 nM (pChEMBL 5.886000156402588)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77