lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1cccc(-n2c(CCc3c[nH]c4ccc(Br)cc34)nc3ccccc3c2=O)c1
InChIKey: KUECXUACQOYKNB-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.41, ALogP 6.2, HBA 4, HBD 1, PSA 59.91, QED 0.3
Compound (SMILES): COc1ccccc1OCCNCC1COC(c2ccccc2)(c2ccccc2)O1.O=C(O)C(=O)O
InChIKey: DOMFTTQPMVIEJM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonistic activity against (-)-noradrenaline-induced contraction of rat thoracic aorta (Alpha-1D adrenergic receptor)
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 405.49, ALogP 3.98, HBA 5, HBD 1, PSA 48.95, QED 0.55
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc21
InChIKey: BSEAIIVNBLDSER-SJCJKPOMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.79, ALogP 5.55, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): O=C1C(=O)c2ccoc2-c2ccccc21
InChIKey: HAUHEECDQLXVSA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against PTP1B using lck as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 198.18, ALogP 2.33, HBA 3, HBD 0, PSA 47.28, QED 0.61
Compound (SMILES): COc1ccc(C(=O)N2CCCC2=O)cc1
InChIKey: ZXNRTKGTQJPIJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 219.24, ALogP 1.46, HBA 3, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: VGKDLMBJGBXTGI-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline re-uptake at human noradrenaline transporter expressed in HEK293 cells
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): NC(=O)CN1CCCC1=O
InChIKey: GMZVRMREEHBGGF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 142.16, ALogP -0.91, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): NC(=O)CN1CC(O)CC1=O
InChIKey: IHLAQQPQKRMGSS-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 158.16, ALogP -1.94, HBA 3, HBD 2, PSA 83.63, QED 0.49
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc(C(=N)N)c2)n1
InChIKey: APFKCRTWNKCURW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor Xa (serine protease) was determined
Measurement: Ki = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 474.55, ALogP 3.03, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): COc1ccc(OC)c(CCNC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: KMIKBHPGALQZDC-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.78, ALogP 3.26, HBA 4, HBD 2, PSA 72.48, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZUBDGKVDJUIMQQ-UBFCDGJISA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Bos taurus
UniProt: P28088
Assay: Tested for the competitive binding versus [125I]- ET-1 determined in bovine cerebrum membrane for Endothelin B receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 2491.95
Compound (SMILES): Cn1nnc2c(C(N)=O)ncn2c1=O
InChIKey: BPEGJWRSRHCHSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.15, ALogP -2.08, HBA 7, HBD 1, PSA 108.17, QED 0.56
Compound (SMILES): C=C1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: SZGNAVIJDLEXJE-HNCPQSOCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.28, ALogP -0.96, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: KYHQZNGJUGFTGR-UHFFFAOYSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.25, ALogP -1.19, HBA 7, HBD 1, PSA 82.05, QED 0.71
Compound (SMILES): CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: FVCKHIMQQQZTQJ-LWNVUIRWSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 5415 nM (pChEMBL 5.269999980926514)
Descriptors: MW 255.29, ALogP 0.65, HBA 4, HBD 1, PSA 74.68, QED 0.58
Compound (SMILES): COC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIKey: ADOSAVRGGNULEE-SGEGLBQASA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.29, ALogP 0.23, HBA 5, HBD 1, PSA 83.91, QED 0.44
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=N)N)c1
InChIKey: YSVRMVCVENRWPF-KGENOOAVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against Factor IIa (serine protease) was determined
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 452.51, ALogP 3.62, HBA 4, HBD 4, PSA 139.13, QED 0.26
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C(Cl)[C@@H]1C
InChIKey: AHYLGVOGORGWEJ-VPHXOMNUSA-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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.88, ALogP 4.23, HBA 4, HBD 1, PSA 21.06, QED 0.51
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(Br)cc3)nc2c1=O
InChIKey: SGDDWGHVEWPBQA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 349.19, ALogP 2.25, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc4cc(C(=O)O)ccc4c3)nc2c1=O
InChIKey: GIIWTMHUFYCNCW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 364.36, ALogP 2.34, HBA 5, HBD 3, PSA 120.84, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)c2[nH]c(-c3ccccc3)nc2[nH]1
InChIKey: ACCCXSZCOGNLFL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 228.21, ALogP 0.61, HBA 3, HBD 3, PSA 94.4, QED 0.57
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O.[K+]
InChIKey: CJOWSBOERSTJAR-UHFFFAOYSA-M
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 53.4 nM (pChEMBL 7.269999980926514)
Descriptors: MW 350.36, ALogP 0.74, HBA 6, HBD 3, PSA 137.91, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NTSBFTNRWQVBCA-IVGDYKFASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Compound was evaluated for the binding affinity to endothelin receptor in the rat heart ventricle.
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 795.94, ALogP 1.13, HBA 9, HBD 10, PSA 290.59, QED 0.06
Compound (SMILES): CCC(=O)C1C(c2ccc(CC)c3ccccc23)CC2CCC1N2C
InChIKey: BFBVDOLDGWMJFI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 4769 nM (pChEMBL 5.320000171661377)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCC(=O)C1C(c2ccc3cc(CC)ccc3c2)CC2CCC1N2C
InChIKey: QOVJLYZOGHRTLX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 335.49, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): C=C=C1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS(=O)(=O)[C@H]12.[Na+]
InChIKey: XHWFKTKCFOLRJG-RFVHGSKJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 313.29, ALogP -0.8, HBA 6, HBD 1, PSA 118.05, QED 0.31
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Cl)c1cccc(C(=N)N)c1
InChIKey: YMECJEKTWCOEOU-FYJGNVAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 486.96, ALogP 4.28, HBA 4, HBD 4, PSA 139.13, QED 0.23
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)[O-])[C@H]2S(=O)(=O)C1.[Na+].[Na+]
InChIKey: AEZXXIFNQPEZCP-AHSLQULLSA-L
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.29, ALogP -1.5, HBA 7, HBD 2, PSA 155.35, QED 0.35
Compound (SMILES): Cc1c(Sc2ccccc2)n(COCc2ccccc2)c(=O)[nH]c1=O
InChIKey: FJOBRMRZIMEZQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibitory concentration on HIV-1 Reverse transcriptase in the presence of poly(c)-oligo-(dG)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 354.43, ALogP 3.17, HBA 5, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc3ccccc3c1)N2
InChIKey: OLNNUDMXMOFMLE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxatine from Norepinephrine transporter of rat forebrain membrane
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.41, ALogP 4.04, HBA 2, HBD 1, PSA 29.1, QED 0.92
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=N)N)c1
InChIKey: ZABMZZGTXQGHII-FYJGNVAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 470.5, ALogP 3.76, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(/C=C/C(=O)O)cc3)nc2c1=O
InChIKey: VSVVXIKFQPMIDY-VMPITWQZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor
Measurement: Ki = 1217 nM (pChEMBL 5.920000076293945)
Descriptors: MW 340.34, ALogP 1.59, HBA 5, HBD 3, PSA 120.84, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)[O-])cc3)[nH]c2n(CCC)c1=O.[K+]
InChIKey: SWTMHNGSYKBYJL-UHFFFAOYSA-M
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.44, ALogP 1.62, HBA 7, HBD 2, PSA 127.05, QED 0.61
Compound (SMILES): C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1Br)c1cccc(C(=N)N)c1
InChIKey: ZYEGYALIAWTIJE-FYJGNVAPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin was determined
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 531.41, ALogP 4.39, HBA 4, HBD 4, PSA 139.13, QED 0.21
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(C(=O)O)cc3)nc2c1=O
InChIKey: LMILITTYMRTXLT-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 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 328.33, ALogP 1.58, HBA 5, HBD 3, PSA 120.84, QED 0.66
Compound (SMILES): CN(C)[C@@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: IXRGQPNGUCFHMV-MAUKXSAKSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.36, ALogP 3.34, HBA 3, HBD 2, PSA 83.47, QED 0.77
Compound (SMILES): CC(C)C[C@H](N)CS
InChIKey: GXEDNWSUKCJLLB-LURJTMIESA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of C-terminal Hexa-histidine-tagged human recombinant ERAP2 expressed in Sf9 cells using R-AMC as substrate incubated for 15 mins by Michaelis-Menten analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 345.16, ALogP 1.48, HBA 4, HBD 2, PSA 83.54, QED 0.69
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(C3CCCC3)nc2c1=O
InChIKey: CUGZRZZLABJZOU-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: HYEBIIAQOZKAGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-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): CN(C)CCC(c1ccc(Br)cc1)c1ccccn1
InChIKey: ZDIGNSYAACHWNL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist 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): CN[C@@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-WMLDXEAASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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): 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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-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): CCCn1c(=O)c2nc(-c3cc(O)ccc3O)[nH]c2n(CCC)c1=O
InChIKey: DLDHUFPWURKGLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor by [3H]-CGS- 21680 displacement.
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 344.37, ALogP 1.78, HBA 7, HBD 3, PSA 113.14, QED 0.61
Compound (SMILES): CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
InChIKey: VNYBTNPBYXSMOO-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE pretreated for 30 mins by Ellman technique
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 181.22, ALogP 0.57, HBA 2, HBD 0, PSA 33.42, QED 0.59
Compound (SMILES): CN[C@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine D2 receptor in rat striatum by [3H]spiperone displacement.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 = 615 nM (pChEMBL 6.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration required against trypsin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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 against A1 adenosine receptors of the central nervous system
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 radioligand binding to Guinea pig opioid receptor kappa 1.
Measurement: IC50 = 910.5 nM (pChEMBL 6.039999961853027)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Maximum transcriptional activation of human PPAR delta receptor
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 421.44, ALogP 5.73, HBA 4, HBD 1, PSA 59.42, QED 0.53
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-ZKWNWVNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against vanilloid receptor 1 (VR1) using [3H]RTX in rat spinal cord membranes
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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 to human CB2 cannabinoid receptor using [3H]CP-55940 in HEK293 EBNA transfected cells
Measurement: Ki > 1000 nM (pChEMBL 6)
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 fatty acid amide hydrolase (FAAH) was determined using rat brain homogenates as the enzyme source and [3H]anandamide as substrate
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as inhibition of LTD4-inudced intracellular calcium influx preincubated for 30 mins before LTD4 addition by Fura2-AM assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
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 Asn103 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 237.35, ALogP 3.87, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)C(c1ccccc1)c1ccccc1
InChIKey: DKXNWXXUHISEHY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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% human serum albumin
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2224.52
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
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 Tyr 181 to Cys 181 (clone 90)
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): 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 recombinant HIV- 1 reverse transcriptase which has a mutation Leu 100 to Ile 100 (clone 118)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.36, ALogP 5, HBA 3, HBD 0, PSA 29.54, QED 0.6
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 311.72, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): CC(C)C(=O)C1C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: CPCMLFACLZPVQB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
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: Activity of selected HIV-1 N-acylthiocarbamates in enzyme assay against Virion-Associated reverse transcriptase
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 Tyr 181 to Cys 181 (clone 90)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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 Tyr 181 to Cys 181 (clone 90)
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: 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 = 22387.2 nM (pChEMBL 4.650000095367432)
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: 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 206.26, ALogP 1.32, HBA 2, HBD 0, PSA 21.47, QED 0.68
Compound (SMILES): CN[C@@H]1CC[C@@H](c2cccc(C(F)(F)F)c2)c2ccccc21
InChIKey: NDGVHAIWRUCUAO-WMLDXEAASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
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: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 438.57, ALogP 6.98, HBA 3, HBD 1, PSA 52.9, QED 0.47
Compound (SMILES): CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2
InChIKey: MFWNKCLOYSRHCJ-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.42, ALogP 2.32, HBA 4, HBD 1, PSA 50.16, QED 0.93
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(C(F)(F)F)cc2)c2ccccc21
InChIKey: LUOOAAZGJZAWFG-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.37, ALogP 5.23, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCC(=O)C1C(c2ccc(C)c3ccccc23)CC2CCC1N2C
InChIKey: IPNBFKHSLCHSJS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for the displacement of [3H]paroxetine binding to norepinephrine transporter (NET) in rat frontal cortex membranes
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
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-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity for angiotensin II receptor, type 2 in pig uterus myometrium using [125I]-Ang II as radioligand, in pH 7.4 Tris-HCl buffer for 1.5 hr at 25 degree C
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1002.19
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)cc2)c2ccccc21
InChIKey: LLMOMOOMHWFGRN-YOEHRIQHSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine uptake in synaptosomal preparation fro rat hypothalamus, using [3H]norepinephrine
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 271.79, ALogP 4.53, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): O=C(O)[C@@H]1C[C@H](CP(=O)(O)O)CCN1
InChIKey: LPMRCCNDNGONCD-RITPCOANSA-N
Target: Glutamate receptor ionotropic, kainate 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42264
Assay: Binding affinity towards Ionotropic glutamate receptor kainate using [3H]-kainic acid as radioligand; Inactive
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.16, ALogP -0.38, HBA 3, HBD 4, PSA 106.86, QED 0.49
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(=O)CCC(=O)NS(=O)(=O)c2ccc3ccccc3c2)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: NBWTVIDZFDKIRD-SUEVPKHKSA-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% rabbit serum albumin
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 2471.79
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCS2
InChIKey: IHZBEOZNOCNBRM-WYMLVPIESA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Effective concentration against RAR-gamma receptor
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 338.47, ALogP 5.72, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CO/N=C(\C)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BMSRGMVSRAZTFD-XHMOQMQQSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Potency at histamine H2 receptor subtype, was tested on guinea pig right atrium
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.48, ALogP 4.62, HBA 4, HBD 0, PSA 34.06, QED 0.54
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1
InChIKey: YMLAXVVBJJHSKD-KTKRTIGZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibitory constant determined against recombinant Fatty-acid amide hydrolase from rat expressed in Escherichia coli
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 384.56, ALogP 7.44, HBA 4, HBD 0, PSA 55.99, QED 0.17