lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Agonism Activity Test: The D2 receptor agonism activity test (The agonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 agonism of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compound is 0.1 nM-10000 nM, dopamine was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-107260 binding to purified Fibrinogen receptor of human platelets
Measurement: Ki = 37010 nM (pChEMBL 4.429999828338623)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CN(Cc2ccccc2)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: PIOCNQRIEVKMPV-PMERELPUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P49355
Assay: In vitro inhibition of farnesyltransferase purified from bovine brain using scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 539.7, ALogP 6.2, HBA 5, HBD 2, PSA 82.53, QED 0.22
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: IDMAZMUTHNEQSS-FDYHWXHSSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 591.67, ALogP -4.53, HBA 10, HBD 9, PSA 290.29, QED 0.06
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ADFMQQPPBWQBPO-HUBLWGQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human washed platelet aggregation
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 486.53, ALogP -3.75, HBA 7, HBD 8, PSA 261.19, QED 0.06
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: GJXBXYYHINLHPM-NIFZNCRKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.75, ALogP -6.05, HBA 12, HBD 11, PSA 339.62, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: RGXMRWUVAIMVLB-AVMLOSLPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 1231.34
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CONRXXQNDSIPIL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: WNJGCPAHOSJXNM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cn1c(Cc2nc3cc(O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: HGTFAIYZZVFMNW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 473.38, ALogP 1.11, HBA 7, HBD 6, PSA 190.66, QED 0.21
Compound (SMILES): COc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: KZHDFEYBWTZJGE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cn1c(C(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CVOFRTRGRUZDMM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 529.34, ALogP 2.29, HBA 6, HBD 5, PSA 170.43, QED 0.14
Compound (SMILES): COP(=O)(O)CC(NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: XQOHQQNCVBYDIT-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 514.44, ALogP 1.15, HBA 8, HBD 5, PSA 202.52, QED 0.2
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: FRWGPQGSPMCODZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.34, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.1
Compound (SMILES): Cn1c(Cc2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NCC(=O)O)cc21
InChIKey: PDQAWZCYKZYGML-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.4, ALogP 0.95, HBA 6, HBD 4, PSA 155.99, QED 0.37
Compound (SMILES): Cn1c(Cc2nc3ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc3n2C)nc2ccccc21
InChIKey: XUHPZELRFORWOX-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 471.41, ALogP 1.41, HBA 7, HBD 4, PSA 159.57, QED 0.29
Compound (SMILES): Cn1c(Cc2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JNVHPQXRSAIPSE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CC(c1nc2ccccc2[nH]1)c1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: ZVNJVQNMVGIIHK-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 471.41, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC(=O)NCc1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: LHFFAAQARRZPHB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 398.31, ALogP -0.43, HBA 6, HBD 5, PSA 170.85, QED 0.39
Compound (SMILES): Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SSGASICGZBSISG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.83, ALogP 2.05, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LJWMMWDVXSIMLZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PMFIMEQVXBHDGJ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 525.38, ALogP 2.42, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MONOMEPHEGXJGU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.37, ALogP 1.54, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC(c1nc2ccccc2[nH]1)c1nc2cccc(C(=O)NC(CP(=O)(O)O)C(=O)O)c2n1C
InChIKey: FESQCMADYYULGP-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.41, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC(c1ncc[nH]1)c1nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc2n1C
InChIKey: DZDPTPFWBAEDHC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 421.35, ALogP 0.81, HBA 6, HBD 5, PSA 170.43, QED 0.35
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LONFZEHXXQEUFG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WOXDRIMKYIYZMA-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): COC(=O)C(CP(=O)(O)O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)OC)cc4n3C)nc2c1
InChIKey: JEEOSKSHTOPGLW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 716.48, ALogP 0.49, HBA 11, HBD 7, PSA 272.36, QED 0.08
Compound (SMILES): Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: UQQBDSFNEOSSDH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.38, ALogP 1.4, HBA 6, HBD 5, PSA 170.43, QED 0.26
Compound (SMILES): CC(C)CCn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: RDNPNVCQGXONSL-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 513.49, ALogP 2.91, HBA 6, HBD 5, PSA 170.43, QED 0.2
Compound (SMILES): CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DNHOZBARQJWCQC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 485.44, ALogP 2.45, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KIQSTSNVCZPMCH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.39, ALogP 1.05, HBA 7, HBD 6, PSA 213.52, QED 0.18
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: GBOHNVFVUQRQNR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 547.33, ALogP 2.37, HBA 6, HBD 5, PSA 170.43, QED 0.13
Compound (SMILES): Cn1c(C(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SMJTYLAXVKJYOO-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 511.35, ALogP 2.15, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): O=C(NC(CP(=O)(O)O)C(=O)O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1
InChIKey: OKJZIZVNNATHRC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 497.45, ALogP 2.27, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): CC(C)(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: NTTQHPYEMYJKMD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 513.49, ALogP 2.91, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): CC(C)Cn1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SLYQXZVIAACVML-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 499.46, ALogP 2.52, HBA 6, HBD 5, PSA 170.43, QED 0.22
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCC1
InChIKey: RFVUCJJSCWRYIR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: BEHDVQNYCZMGCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: ADFMQQPPBWQBPO-HUBLWGQQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 486.53, ALogP -3.75, HBA 7, HBD 8, PSA 261.19, QED 0.06
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat alpha-2-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: WNJGCPAHOSJXNM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): COc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: KZHDFEYBWTZJGE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cn1c(C(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CVOFRTRGRUZDMM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 529.34, ALogP 2.29, HBA 6, HBD 5, PSA 170.43, QED 0.14
Compound (SMILES): COP(=O)(O)CC(NC(=O)c1ccc2nc(Cc3nc4cc(C(N)=O)ccc4[nH]3)n(C)c2c1)C(=O)O
InChIKey: XQOHQQNCVBYDIT-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 514.44, ALogP 1.15, HBA 8, HBD 5, PSA 202.52, QED 0.2
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: FRWGPQGSPMCODZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 529.34, ALogP 1.96, HBA 6, HBD 5, PSA 170.43, QED 0.1
Compound (SMILES): Cn1c(Cc2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JNVHPQXRSAIPSE-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LJWMMWDVXSIMLZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 493.36, ALogP 1.68, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): Cn1c(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: PMFIMEQVXBHDGJ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 525.38, ALogP 2.42, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(N4CCOCC4)cc3)nc21
InChIKey: XZEJMVDCQZRHLN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 482.37, ALogP 4.88, HBA 7, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): Cn1c(Cc2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MONOMEPHEGXJGU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA
Measurement: Ki = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 475.37, ALogP 1.54, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): Cn1c(Cc2nc3c(F)c(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LONFZEHXXQEUFG-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 511.35, ALogP 1.82, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WOXDRIMKYIYZMA-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): COC(=O)C(CP(=O)(O)O)NC(=O)c1ccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)OC)cc4n3C)nc2c1
InChIKey: JEEOSKSHTOPGLW-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 716.48, ALogP 0.49, HBA 11, HBD 7, PSA 272.36, QED 0.08
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(N)=O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KIQSTSNVCZPMCH-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 536.39, ALogP 1.05, HBA 7, HBD 6, PSA 213.52, QED 0.18
Compound (SMILES): Cn1c(C(F)(F)c2nc3c(F)c(F)cc(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: GBOHNVFVUQRQNR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 547.33, ALogP 2.37, HBA 6, HBD 5, PSA 170.43, QED 0.13
Compound (SMILES): Cn1c(C(F)c2nc3c(F)cc(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: SMJTYLAXVKJYOO-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of EDTA.
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 511.35, ALogP 2.15, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O
InChIKey: GFOJSWCCTWFSJD-DCAQKATOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human washed platelet aggregation
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 474.48, ALogP -5.42, HBA 8, HBD 9, PSA 281.42, QED 0.06
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P19969
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): O=C(Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12)N1CCCC1
InChIKey: RFVUCJJSCWRYIR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 374.27, ALogP 4.47, HBA 3, HBD 0, PSA 37.61, QED 0.68
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc(Cl)cn12
InChIKey: BEHDVQNYCZMGCM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Potentiation of GABA-evoked Cl- currents in Xenopus oocytes expressing human alpha-2-beta-2-gamma-2 subunits
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.9, ALogP 4.85, HBA 3, HBD 0, PSA 37.61, QED 0.6
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat alpha-2-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-2-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccnc3)cnn12
InChIKey: XMFGONLMCDOHHL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: PEJYYKCLGNUTMG-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 361.35, ALogP 4.85, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccsc3)cnn12
InChIKey: YMMHTJXRNKRNHM-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 299.38, ALogP 3.89, HBA 6, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-3-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3ccccn3)cnn12
InChIKey: AEIRPOIEVZBBLZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in HEK 293 cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 294.34, ALogP 3.23, HBA 6, HBD 1, PSA 63.31, QED 0.62
Compound (SMILES): Cc1ccccc1/C=C1\CCCc2ccccc2C1=O
InChIKey: ACZBCHAUHNAVHQ-GHRIWEEISA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 262.35, ALogP 4.6, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccccc1
InChIKey: ZWTRSTWJBWJEFR-VAWYXSNFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 238.29, ALogP 3.59, HBA 2, HBD 0, PSA 26.3, QED 0.6
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(C#N)cc1N
InChIKey: UVWLEPXXYOYDGR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro displacement of [3H]GBR-12935 from human dopamine transporter expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.4, ALogP 3.35, HBA 4, HBD 1, PSA 53.05, QED 0.87
Compound (SMILES): C=CCN(C(=O)OCc1ccccc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: RBVAVRHWTOQOLQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 550.75, ALogP 7.06, HBA 5, HBD 0, PSA 50.6, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn12
InChIKey: FBFAUVIWKUDMAF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of Ro 5-4864 from peripheral (renal cell) Benzodiazepine receptor
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 0, PSA 80.75, QED 0.44
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C/c1cn(C)c3ccc(OC)cc13)C(=O)N2
InChIKey: PFAPJAYUYRSASC-MFOYZWKCSA-N
Target: Low affinity immunoglobulin epsilon Fc receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06734
Assay: Effect on IgE/Fcepsilon RI triggered rat basophil cell (RBL-2H3) degranulation assessed by measuring the amount of 5-HT release
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.04, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(C)(Cn2cnc3ccccc32)c2ccccc2)CC1
InChIKey: ZEZTUVDVWYRRGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 581.72, ALogP 6.58, HBA 7, HBD 0, PSA 93.74, QED 0.11
Compound (SMILES): C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CCN(CCC(Cn2c(CC)nc3ccccc32)c2ccccc2)CC1
InChIKey: GJIXUOZRDMDHKV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Compound was evaluated for its inhibitory activity against C-C chemokine receptor type 3
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 595.74, ALogP 6.97, HBA 7, HBD 0, PSA 93.74, QED 0.09