lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(NO)c1cccc(CN2C(=O)N(Cc3cccc(/C(N)=N/O)c3)[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: SMPFVGOGVVEABT-XWHIBYANSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 606.73, ALogP 4.5, HBA 6, HBD 6, PSA 158.5, QED 0.06
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1Cl
InChIKey: CJLUYTOIWIIXFZ-LICLKQGHSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibition of [125I]AII specific binding towards angiotensin II receptor in rat mesenteric membranes.
Measurement: IC50 = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 458.97, ALogP 5.4, HBA 5, HBD 2, PSA 92.42, QED 0.4
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IXRGQPNGUCFHMV-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2SC1.[Na+].[Na+]
InChIKey: LSXKEDJGJFPNSA-AHSLQULLSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.29, ALogP -0.19, HBA 6, HBD 2, PSA 121.21, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: WCDQNOJBPPWZNB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): OC1CN=CNc2c1ncn2CCCCCc1nnn[nH]1
InChIKey: GKPQNAANOGZWGV-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 290.33, ALogP 0.3, HBA 8, HBD 3, PSA 116.9, QED 0.66
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)c1ccccc1
InChIKey: HPKYTRFCSRXETB-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 342.4, ALogP 2.41, HBA 6, HBD 3, PSA 99.74, QED 0.67
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)c1ccccc1
InChIKey: SFSXDAXQZZUSLZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 370.45, ALogP 2.89, HBA 7, HBD 2, PSA 88.74, QED 0.55
Compound (SMILES): CC(C)C[C@H](N)CS
InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of C-terminal Hexa-histidine-tagged human recombinant ERAP1 expressed in Sf9 cells using L-AMC as substrate incubated for 15 mins by Michaelis-Menten analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(I)cc3)[nH]c2n(CCC)c1=O
InChIKey: VLLKJIKOSLBVIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.27, ALogP 2.98, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): C#CCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: MZKFWENNHZOFBS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.16, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.69
Compound (SMILES): O=C(O)CCNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: CMHAGDRBKHHGLD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): CN(C(=O)C(CC(=O)NO)Cc1ccccc1)C(Cc1ccccc1)C(=O)O
InChIKey: GHDOLEQBVCTJMN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 384.43, ALogP 1.9, HBA 4, HBD 3, PSA 106.94, QED 0.45
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
InChIKey: CUGZRZZLABJZOU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 262.31, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.88
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MKSRSZKGUKRVLK-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: KBTZNTKGFHORAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 352.43, ALogP 3.74, HBA 4, HBD 1, PSA 86.19, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: HYEBIIAQOZKAGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): O=C(O)c1cccc(CCn2cnc3c2NC=NCC3O)c1
InChIKey: NDZNCVGWUGOBIF-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitory activity against calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 300.32, ALogP 1.31, HBA 6, HBD 3, PSA 99.74, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: BPTSCIALBUNFAZ-ABCMRBOESA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.38, ALogP 1.4, HBA 5, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: DODVNPBCMKADSZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 352.41, ALogP 3.47, HBA 5, HBD 1, PSA 86.19, QED 0.78
Compound (SMILES): CNC/C=C(\c1cccnc1)c1cccc(Br)c1
InChIKey: JOZZDWYQTCJUMK-CHHVJCJISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 303.2, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.93
Compound (SMILES): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.25, ALogP 3.93, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=C(O)CCCCNC(=O)C(CC(=O)NO)Cc1ccccc1
InChIKey: SWAHVGCGZLUBFY-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 322.36, ALogP 1.11, HBA 4, HBD 4, PSA 115.73, QED 0.29
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O)NO
InChIKey: CFSPUGCLPSUAHO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 370.4, ALogP 1.55, HBA 4, HBD 4, PSA 115.73, QED 0.39
Compound (SMILES): COc1cc(-c2oc(C)nc2C2CCCCC2)ccc1S(N)(=O)=O
InChIKey: QXLJFFJGLWBCKP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.44, ALogP 3.35, HBA 5, HBD 1, PSA 95.42, QED 0.91
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1
InChIKey: OYPPVKRFBIWMSX-SXGWCWSVSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 317.23, ALogP 3.84, HBA 2, HBD 0, PSA 16.13, QED 0.85
Compound (SMILES): COc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: JGLGPHHMDTVQBI-YVLHZVERSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 268.36, ALogP 3.08, HBA 3, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): CCc1cccc(-n2c(CC(C)c3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: CFYXMCWBLUMMPL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of [125I]-labeled gastrin binding to gastrin/cholecystokinin type B receptor
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.41, ALogP 6.54, HBA 3, HBD 1, PSA 50.68, QED 0.31
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(N)c2)o1
InChIKey: IDLFBMFWDHHXSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.43, ALogP 2.93, HBA 5, HBD 2, PSA 112.21, QED 0.84
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(O)c2)o1
InChIKey: HHLYGALSUTXDKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.41, ALogP 3.05, HBA 5, HBD 2, PSA 106.42, QED 0.9
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: MIMJSJSRRDZIPW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.4, ALogP 3.48, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): COC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: GECLWPMCJVNKHU-ZDFSRXSCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.31, ALogP -0.1, HBA 7, HBD 1, PSA 110.21, QED 0.43
Compound (SMILES): CSc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: MKIFTDYWWAEAGE-YVLHZVERSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of accumulation of [14C]5-HT (5-HT) in mouse brain slices
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.43, ALogP 3.8, HBA 3, HBD 0, PSA 16.13, QED 0.78
Compound (SMILES): CC(CNC(=O)C(CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: XTFIXWUUKYXPQI-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 308.33, ALogP 0.58, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): CC(C)CC(N)P(=O)(O)CC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
InChIKey: TXXKMCPWNCYHRN-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibitory activity was measured on pig kidney Aminopeptidase N (activity for C+D stereoisomer)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 460.51, ALogP 3.26, HBA 4, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): Cc1c(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)ccc2nc(N)nc(N)c12
InChIKey: MKOYTAPWWOTATD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 452.47, ALogP 1.76, HBA 8, HBD 6, PSA 193.55, QED 0.28
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(O)ccc3O)[nH]c2n(CCC)c1=O
InChIKey: DLDHUFPWURKGLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 7.46 nM (pChEMBL 8.130000114440918)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): Nc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: JZUOZVFRPLKQLG-UBFVSLLYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant of HIV protease inhibitors
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human whole RBC AChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(C)c2)o1
InChIKey: UNLDSNRPGLBJOT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.44, ALogP 3.65, HBA 4, HBD 1, PSA 86.19, QED 0.93
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(Cl)c2)o1
InChIKey: WOTNDJZBWMTQPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.86, ALogP 4, HBA 4, HBD 1, PSA 86.19, QED 0.9
Compound (SMILES): O=C(NCCc1ccccn1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: PUAOSZVSSGLNOX-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 423.36, ALogP 1.55, HBA 4, HBD 4, PSA 111.55, QED 0.38
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccc(F)cc1F)NCP(=O)(O)O
InChIKey: HBVPPCWYEOLLHL-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 501.26, ALogP 2.92, HBA 3, HBD 4, PSA 98.66, QED 0.33
Compound (SMILES): O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O
InChIKey: NJDKTECRJPWYTH-IBGZPJMESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibitory activity against neutral endopeptidase (NEP).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.27, ALogP 2.78, HBA 3, HBD 4, PSA 98.66, QED 0.34
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3OC)[nH]c2n(CCC)c1=O
InChIKey: SENICTHRDKBJSR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against A1 adenosine receptors of the central nervous system
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 376.84, ALogP 3.04, HBA 6, HBD 1, PSA 81.91, QED 0.72
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: QZZAWDUEHAPFKB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 334.42, ALogP 3.33, HBA 5, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CC1(C)[C@H](C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIKey: SBQWNHLRFMVEMO-QAIPAVEKSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 289.27, ALogP -1.17, HBA 5, HBD 2, PSA 129.05, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: ZRMYURMZUDHXFO-ABCMRBOESA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 345.37, ALogP 0.08, HBA 6, HBD 1, PSA 118.05, QED 0.43
Compound (SMILES): C(=C/C1CCCN(CCCc2ccccc2)C1)\c1ccccc1
InChIKey: ACBCMYMOZJAEDD-FOCLMDBBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 305.46, ALogP 5.04, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C(=C/C1CCCN(CCc2ccccc2)C1)\c1ccccc1
InChIKey: YKCREYMJRACNJN-BUHFOSPRSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity at dopamine D1 receptor in rat striatum by [3H]SCH-22390 displacement.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 4.65, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: OROAFUQRIXKEMV-LDADJPATSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.52, ALogP 4.74, HBA 5, HBD 2, PSA 92.42, QED 0.46
Compound (SMILES): CN(C)c1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1F
InChIKey: XGBUEAAOXNGUJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 399.24, ALogP 3.55, HBA 3, HBD 2, PSA 57.26, QED 0.81
Compound (SMILES): CC1(C)S[C@@H]2/C(=C\C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-].[Na+].[Na+]
InChIKey: YXDPGYYFWSWLOJ-QAIPAVEKSA-L
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.27, ALogP 0.14, HBA 4, HBD 2, PSA 94.91, QED 0.54
Compound (SMILES): COC(=O)/C=C1/C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIKey: NPNAVSKRFWTDIW-SGEGLBQASA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 303.29, ALogP -1.09, HBA 6, HBD 1, PSA 118.05, QED 0.39
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1[C@H]2O
InChIKey: CTLFZKBHJPSVMV-SHARSMKWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79350
Assay: Binding affinity towards opioid receptor mu 2
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 247.34, ALogP 1.88, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): C/C(=C(\CC(N)=O)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: NTBQKSAXGFJNBF-QNGOZBTKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against Thrombin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.57, ALogP 2.57, HBA 5, HBD 5, PSA 182.22, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3cccc(O)c3O)[nH]c2n(CCC)c1=O
InChIKey: LNENRKCJUBYHAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CCCC1C2
InChIKey: ZQJGRSYDDMBMPJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1/C=C/C(=O)O
InChIKey: MRQBQZNVLNJRQR-UXBLZVDNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 433.45, ALogP 6.12, HBA 4, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CCC(=O)O)cc1
InChIKey: MAJOKGVPWQXGOQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Maximum transcriptional activation of human PPAR gamma receptor
Measurement: EC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): COc1ccc2c(c1)CC[N+](C)=C2.[I-]
InChIKey: AKIJDUQGUJLYSQ-UHFFFAOYSA-M
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 176.24, ALogP 1.31, HBA 1, HBD 0, PSA 12.24, QED 0.59
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-ZKWNWVNESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1CCOC1
InChIKey: GLNXMFJBGJTSIU-DOFZRALJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against G protein coupled human Cannabinoid receptor 2 using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.59, ALogP 6.71, HBA 3, HBD 0, PSA 35.53, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC1CCCO1
InChIKey: QQFFLHVQHLWKTA-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat cerebellum membranes assessed as [3H]anandamide hydrolysis
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 387.61, ALogP 6.43, HBA 2, HBD 1, PSA 38.33, QED 0.24
Compound (SMILES): CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O
InChIKey: PKJINWOACFYDQN-RBVMPENBSA-N
Target: Cysteinyl leukotriene receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS75
Assay: Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.65, ALogP 6.66, HBA 4, HBD 3, PSA 94.83, QED 0.1
Compound (SMILES): COc1ccc(C(C)=O)c(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: IBZIVPBFTSKDAZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)N[C@@H]1C[C@@H]1c1c(F)cccc1F
InChIKey: LVBIXTQEPOAWGY-JOYOIKCWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 323.73, ALogP 3.69, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIKey: CBDHDNQKYMVBTK-WCQYABFASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21
InChIKey: NVXPZMLRGBVYQV-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(OC)ccc3c2)CC2CCC1N2C
InChIKey: NBXHPPSAAQZXHP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 337.46, ALogP 4.39, HBA 3, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: DKXNWXXUHISEHY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.6, ALogP 5.28, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)cc2OC)cc1
InChIKey: HVAKUYCEWDPRCA-IZZDOVSWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(C)=O)CSSC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: VMHXUVFCABEZAI-TVMPERDQSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibitory activity for the compound against coagulation factor VIIa in presence of 1% ovalbumin
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 2224.52
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1ccc(F)c(C(=N)N)c1
InChIKey: RTEUQXCVRROFGK-CIAFOILYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa, activity expressed as Ki nM
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 504.95, ALogP 4.42, HBA 4, HBD 4, PSA 139.13, QED 0.22
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QLRFOQAJDSEUSU-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 367.78, ALogP 4.09, HBA 3, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): CCOc1ccc(F)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1Cl
InChIKey: APIVDBOZFLBVFN-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCOc1ccc(F)c(CCNC(=O)Nc2ccc(Br)cn2)c1Cl
InChIKey: UGXMERDWVUNBBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on wild type HIV- 1 reverse transcriptase using rCdG as template and dGTP as substrate.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 416.68, ALogP 4.4, HBA 3, HBD 2, PSA 63.25, QED 0.73
Compound (SMILES): CCOc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QCUXORFMMDLGEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.81, ALogP 3.65, HBA 4, HBD 2, PSA 72.48, QED 0.78
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: KDGUURGSSDZPQG-UXBLZVDNSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.34, ALogP 3.61, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): CCC(=O)C1C(c2ccc3c(I)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: SEXMPSRXTAKRNW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.36, ALogP 5, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CCC(=O)C1C(c2ccc3c([N+](=O)[O-])c(OC)ccc3c2)CC2CCC1N2C
InChIKey: JYGCGYZVYIDMNS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 382.46, ALogP 4.3, HBA 5, HBD 0, PSA 72.68, QED 0.57
Compound (SMILES): CCC(=O)C1C(c2ccc3ccc(I)cc3c2)CC2CCC1N2C
InChIKey: XESVDTJFBSOHPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 433.33, ALogP 4.99, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): O=C(NCCc1c(F)cccc1F)Nc1ccc(Cl)cn1
InChIKey: ZFYLUXRULKRIDD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for its inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 311.72, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RPLROAMNQORAHK-LJWNLINESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibitory activity for binding of [125I](Nle11)-HG-13 to gastrin receptor on isolated rabbit gastric mucosal cells.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 678.79, ALogP 2.31, HBA 7, HBD 7, PSA 221.81, QED 0.12
Compound (SMILES): CC(C)C(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: CPCMLFACLZPVQB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: HOCFDYZWQYGULA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required to achieve 50% protection of MT-4 cell from the HIV-1 induced cytopathogenicity was determined by the MTT method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCOc1ccc(OC)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Br)cn2)c1F
InChIKey: UBWAFXNBCZACLT-NWDGAFQWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.27, ALogP 4.07, HBA 4, HBD 2, PSA 72.48, QED 0.73
Compound (SMILES): CCOc1ccc(Cl)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: GQMFTUBBCVWGHH-CMPLNLGQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): COc1ccc(OC)c([C@H]2C[C@H]2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: ZEIUVBUZZZQSSI-WDEREUQCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory effect on recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 365.79, ALogP 3.57, HBA 4, HBD 2, PSA 72.48, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)C(C)=NCC2
InChIKey: VASUQTGZAPZKFK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 205.26, ALogP 2.07, HBA 3, HBD 0, PSA 30.82, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)CC[N+](C)=C2.[I-]
InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2ccccc2)C(=O)O)n1Cc1ccccc1Cl
InChIKey: MNKLESADFMVAAA-HMMYKYKNSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Inhibition of [125I]angiotensin II receptor specific binding to rat mesenteric arteries
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.93, ALogP 5.64, HBA 3, HBD 1, PSA 55.12, QED 0.47
Compound (SMILES): CCCCc1ncc(CC(=O)O)n1Cc1ccccc1Cl
InChIKey: IEZRFVYGWZLAFU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Compound was evaluated for the inhibition of Angiotensin II receptor induced vasoconstriction of the rabbit aorta
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 306.79, ALogP 3.55, HBA 3, HBD 1, PSA 55.12, QED 0.85
Compound (SMILES): CN[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Br)cc3)[nH]c2n(CCC)c1=O
InChIKey: BSSIHIHQTVDAKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.27, ALogP 3.14, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): CN[C@@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21
InChIKey: OPNWBQBGQDRXPF-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 285.36, ALogP 4.02, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCC(=O)C1C(c2ccc3c(C(C)=O)c(OC)ccc3c2)CC2CCC1N2C
InChIKey: CRYQFGVERCHAIU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.5, ALogP 4.6, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN1c2cc3c(cc2N=C(c2ccc(C(=O)O)cc2)c2ccccc21)C(C)(C)CCC3(C)C
InChIKey: YZZAIQOVMHVWBS-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Antagonistic activity towards retinoic acid receptor-beta
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: ICIJMDHJVQIVKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity towards human platelet recombinant Prostaglandin G/H synthase 1
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 320.41, ALogP 3.35, HBA 4, HBD 1, PSA 86.19, QED 0.94
Compound (SMILES): O=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: VMYREBYTVVSDDK-FQEVSTJZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was evaluated for its affinity against Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 426.49, ALogP 2.32, HBA 4, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C1N(CC2CC2)[C@H](CCc2ccccc2)[C@@H](O)[C@@H](Cc2ccccc2)N1CC1CC1
InChIKey: DXCWLVDKAIRNLW-TWJOJJKGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV protease
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 418.58, ALogP 4.52, HBA 2, HBD 1, PSA 43.78, QED 0.65
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2-mediated ASP+ uptake expressed in HEK293 cells after 3 mins by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CC(C)CC(N)[PH](=O)O
InChIKey: HAWLEDDGXGWVSH-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of Leucine aminopeptidase isolated from porcine kidney.
Measurement: Ki = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 151.15, ALogP 0.78, HBA 2, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1
InChIKey: NKFUGHMWDKIDBC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human purified Prostaglandin G/H synthase 1
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.35, ALogP 3.24, HBA 4, HBD 1, PSA 86.19, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.34, ALogP 4.89, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: LTKRQOGLVNJKBK-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN(C)[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: MKSRSZKGUKRVLK-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nc1cccc(CN2C(=O)N[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)c1
InChIKey: BYSNQIHTZQPUDU-SDHSZQHLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 415.54, ALogP 3.77, HBA 3, HBD 3, PSA 78.59, QED 0.51
Compound (SMILES): CCC(=O)C1C(c2ccc(C)c3ccccc23)CC2CCC1N2C
InChIKey: IPNBFKHSLCHSJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for the displacement of [3H]paroxetine binding to serotonin transporter (SERT) in rat frontal cortex membranes
Measurement: Ki = 8.99 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.46, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.82
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WCYZYYURIHACQW-KOTWUFNXSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for angiotensin II receptor, type 1 in rat liver membrane using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 2 hr at 25 degree C
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 1002.19
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in synaptosomal preparation from rat corpus striatum, using [3H]5-HT
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN1C[C@H](CO)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: UFKTZIXVYHGAES-WDBKCZKBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  81.89 nM (pChEMBL 7.086999893188477)
Descriptors: MW 256.35, ALogP 2.12, HBA 2, HBD 2, PSA 39.26, QED 0.82