lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO.Cl
InChIKey: YBAZMWNWFHDNTH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 426.55, ALogP 3.22, HBA 9, HBD 3, PSA 107.26, QED 0.4
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: AMPWFXUQHOPVKZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.53, ALogP 3.47, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN(CC(F)(F)F)C(C)(C)CO)ns2)n1.Cl
InChIKey: MVSJDIKQVYOMNC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.52, ALogP 3.76, HBA 9, HBD 3, PSA 107.26, QED 0.35
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3)ns2)n1.Cl
InChIKey: NUIGNAVUCSIROJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 394.51, ALogP 3.61, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)CC3)ns2)n1.Cl
InChIKey: JIZPXQJIYOZVHJ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)CC3)ns2)n1.Cl
InChIKey: MYGOTJCDKWELSH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)C3)ns2)n1.Cl
InChIKey: LTCTUPQMQYYCJX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 412.5, ALogP 3.56, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC(F)(F)C3)ns2)n1.Cl
InChIKey: HPXPJJPVNPKFAG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.49, ALogP 3.86, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(C(F)(F)F)CC3)ns2)n1.Cl
InChIKey: KJIKCAHAFXVFLF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 462.51, ALogP 4.4, HBA 8, HBD 2, PSA 87.03, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCC3)ns2)n1.Cl
InChIKey: SDIXFDSIWUVXDX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 380.48, ALogP 3.22, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-ZOWNYOTGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC[C@@H](F)C3)ns2)n1.Cl
InChIKey: RXDDKURWSZJDPB-BTQNPOSSSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 398.47, ALogP 3.17, HBA 8, HBD 2, PSA 87.03, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCC(F)(F)C3)ns2)n1.Cl
InChIKey: NFJPXRXPCPLHJV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C(F)(F)C3)ns2)n1.Cl
InChIKey: ZPCNGKXIFOTRNL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.44, ALogP 3.71, HBA 8, HBD 2, PSA 87.03, QED 0.45
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: CQCUVFFLJGJLSK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.44, ALogP 2.78, HBA 8, HBD 2, PSA 87.03, QED 0.55
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CC(F)(F)C3)ns2)n1.O=C(O)C(F)(F)F
InChIKey: KLLCOGZYONXSNR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 402.43, ALogP 3.08, HBA 8, HBD 2, PSA 87.03, QED 0.53
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCCC(F)(F)F)ns2)n1.Cl
InChIKey: IZQBDZNNSDJCSW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 422.44, ALogP 3.67, HBA 8, HBD 3, PSA 95.82, QED 0.39
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CNCC(F)(F)C(F)(F)F)ns2)n1.Cl
InChIKey: CUKDOTPUNPORPU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 458.42, ALogP 3.92, HBA 8, HBD 3, PSA 95.82, QED 0.36
Compound (SMILES): Cl.[2H]C([2H])(c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCC(F)(F)C1
InChIKey: NFJPXRXPCPLHJV-PWLDLRDISA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B in human HCT116 cells assessed as inhibition of histone H3 phosphorylation by immunofluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.46, ALogP 3.47, HBA 8, HBD 2, PSA 87.03, QED 0.52
Compound (SMILES): CC(=O)c1cc2ccc(OS(=O)(=O)C(F)(F)F)cc2oc1=O
InChIKey: BVGCTTMDFVNRRT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.24, ALogP 2.22, HBA 6, HBD 0, PSA 90.65, QED 0.37
Compound (SMILES): NCCS[As](SCCN)c1ccc(Nc2nc(N)nc(N)n2)cc1
InChIKey: MGEOLZFMLHYCFZ-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Compound was tested for inhibition of Adenosine transporter P2 type by using [2-3H]adenosine as radioligand in Trypanosoma equiperdum
Measurement: Ki = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 428.42
Compound (SMILES): NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1
InChIKey: YULUCECVQOCQFQ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of recombinant PDK1 (unknown origin) using RPRAATF peptide as substrate assessed as substrate phosphorylation by scintillation counting analysis in presence of [gamma-32P]ATP
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 460.46, ALogP 5.76, HBA 4, HBD 2, PSA 72.94, QED 0.33
Compound (SMILES): O=C(O)c1cccc(O)n1
InChIKey: VRCWSYYXUCKEED-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 159000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 139.11, ALogP 0.49, HBA 3, HBD 2, PSA 70.42, QED 0.59
Compound (SMILES): Oc1nccc(S)n1
InChIKey: OVONXEQGWXGFJD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 121000 nM (pChEMBL 3.9200000762939453)
Descriptors: MW 128.16, ALogP 0.47, HBA 4, HBD 2, PSA 46.01, QED 0.39
Compound (SMILES): Oc1cc(O)nc(S)n1
InChIKey: STUQITWXBMZUGY-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaScreen assay
Measurement: IC50 = 279000 nM (pChEMBL 3.549999952316284)
Descriptors: MW 144.15, ALogP 0.18, HBA 5, HBD 3, PSA 66.24, QED 0.36
Compound (SMILES): Cc1cc(O)nc(O)n1
InChIKey: SHVCSCWHWMSGTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocytes CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: Ki = 57760 nM (pChEMBL 4.239999771118164)
Descriptors: MW 126.11, ALogP 0.2, HBA 4, HBD 2, PSA 66.24, QED 0.52
Compound (SMILES): Oc1coccc1=S
InChIKey: PVQRWPNLEMQCSX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 128.15, ALogP 1.71, HBA 3, HBD 1, PSA 33.37, QED 0.54
Compound (SMILES): Cc1occc(=S)c1O
InChIKey: GKLSXUGPECNEMX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 10 mins
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 142.18, ALogP 2.02, HBA 3, HBD 1, PSA 33.37, QED 0.56
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)O
InChIKey: NFPVFWUVBGEVHR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 170.12, ALogP 0.35, HBA 4, HBD 2, PSA 87.74, QED 0.63
Compound (SMILES): On1ccccc1=S
InChIKey: YBBJKCMMCRQZMA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 127.17, ALogP 1.45, HBA 3, HBD 1, PSA 25.16, QED 0.42
Compound (SMILES): Cc1c(O)c(=S)ccn1C
InChIKey: SVOBTPSWHFSTQO-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 155.22, ALogP 1.77, HBA 3, HBD 1, PSA 25.16, QED 0.58
Compound (SMILES): CCn1ccc(=S)c(O)c1C
InChIKey: XTMONGQRZFRDAJ-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Antagonist activity at Pseudomonas aeruginosa LasB using Abz-Ala-Gly-Leu-Ala-p-Nitro-Benzyl-Amide as substrate incubated for 30 mins prior to substrate addition by FRET assay
Measurement: IC50 = 88500 nM (pChEMBL 4.050000190734863)
Descriptors: MW 169.25, ALogP 2.25, HBA 3, HBD 1, PSA 25.16, QED 0.65
Compound (SMILES): Nc1cccc(C(=O)O)c1O
InChIKey: IQGMRVWUTCYCST-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 389000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): Oc1ccccc1-c1nc2ccccc2s1
InChIKey: MVVGSPCXHRFDDR-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formation after 30 mins by spectrophotometric method
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 227.29, ALogP 3.67, HBA 3, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccccc1
InChIKey: FBDIICHZOKKYPJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(F)cc1
InChIKey: ZPLJVEYEKBDFPG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1ccc(-c2ccccc2)cc1
InChIKey: OQFSPTGJLFPDPM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 376.44, ALogP 4.41, HBA 4, HBD 2, PSA 79.29, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ncccc12)c1cccs1
InChIKey: DSEOOTRDYXCBEW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 306.37, ALogP 2.8, HBA 5, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2cccnc2c1O)c1ccccc1
InChIKey: YRWQAAZJYBIVRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 300.34, ALogP 2.74, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2cccnc2c1O)c1ccc(F)cc1
InChIKey: BKXZTMSAOVCSDT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.33, ALogP 2.88, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2cccnc2c1O)c1ccc(-c2ccccc2)cc1
InChIKey: MMPMIOYHRSNFRM-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.44, ALogP 4.41, HBA 4, HBD 2, PSA 79.29, QED 0.52
Compound (SMILES): O=S(=O)(Nc1ccc2cccnc2c1O)c1cccs1
InChIKey: MFMOJGSREDPDOD-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 after 30 mins
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 306.37, ALogP 2.8, HBA 5, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccoc4)c(O)ccc3c2)c1
InChIKey: JSDSGVSHOBWCCM-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 302.33, ALogP 5.18, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccnc4)c(O)ccc3c2)c1
InChIKey: AXMKFPDKHLZNID-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by fluid scintillation counting
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): COc1ccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)cn1
InChIKey: LGNVIXULXLACQS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by fluid scintillation counting
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 343.38, ALogP 4.99, HBA 4, HBD 2, PSA 62.58, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccncc4)c(O)ccc3c2)c1
InChIKey: LQVXBXGVWKFEJF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 313.36, ALogP 4.98, HBA 3, HBD 2, PSA 53.35, QED 0.55
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4cccc(O)c4)c(O)ccc3c2)c1
InChIKey: UUOAAGDQRNIMNN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by fluid scintillation counting
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 328.37, ALogP 5.29, HBA 3, HBD 3, PSA 60.69, QED 0.47
Compound (SMILES): Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: DMEBSJDKEXDYPF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from human placental 17beta-HSD1 after 10 mins by fluid scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 327.38, ALogP 5.17, HBA 3, HBD 3, PSA 66.48, QED 0.45
Compound (SMILES): CC(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: VKZLIDKDUZMGHE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.42, ALogP 5.54, HBA 3, HBD 3, PSA 69.56, QED 0.44
Compound (SMILES): Oc1cccc(-c2ccc3c(-c4ccc(N5CCOCC5)cc4)c(O)ccc3c2)c1
InChIKey: WFUGTOKCAAFTSP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Radioactivity Assay: The determination of IC50 values was performed with enzyme isolated from human placenta (Luu-The, V. et al., J. Steroid Biochem. Mol. Biol., 55:581-587 (1995): Sam, K. M. et al., Drug Des Discov., 15:157-180 (1997)). The radioactivity is determined by means of scintillation measurement.
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.47, ALogP 5.42, HBA 4, HBD 2, PSA 52.93, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc23)c1
InChIKey: FRZBNIHVXARHST-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Displacement of [3H]E1 from 17beta-HSD1 in human T47D cells after 10 mins by fluid scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 405.48, ALogP 4.96, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIKey: GRNZPDVXMDBGHG-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.26, ALogP 4.25, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1
InChIKey: GRNZPDVXMDBGHG-DLBZAZTESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 375.25, ALogP 4.25, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)c(Cl)c2)N1
InChIKey: CWEDPVSIJOZZDP-IAGOWNOFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.26, ALogP 4.25, HBA 3, HBD 2, PSA 54.12, QED 0.66
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-MJGOQNOKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-HKUYNNGSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: VMUZDXCLODOOOJ-PKOBYXMFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: WGSZYXOFBZFPTI-IEBWSBKVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: WGSZYXOFBZFPTI-MJGOQNOKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: WGSZYXOFBZFPTI-HKUYNNGSSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: WGSZYXOFBZFPTI-PKOBYXMFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.29, ALogP 4.77, HBA 2, HBD 1, PSA 56.41, QED 0.61
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: QWVBWSABLKPVJO-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: QWVBWSABLKPVJO-QUCCMNQESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: QWVBWSABLKPVJO-ICSRJNTNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)cc3Cl)N2C1=O
InChIKey: QWVBWSABLKPVJO-AZUAARDMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: MBKPBFCCOYUWQK-UYAOXDASSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: MBKPBFCCOYUWQK-QUCCMNQESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: MBKPBFCCOYUWQK-ICSRJNTNSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): CC(C)(C)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(Cl)c(Cl)c3)N2C1=O
InChIKey: MBKPBFCCOYUWQK-AZUAARDMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 442.35, ALogP 5.55, HBA 2, HBD 1, PSA 56.41, QED 0.5
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1C(=O)CCl
InChIKey: PFLGCQQXTNLMGZ-YLJYHZDGSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.74, ALogP 4.73, HBA 3, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(Cl)cc2Cl)N1C(=O)CCl
InChIKey: PFLGCQQXTNLMGZ-PXNSSMCTSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.74, ALogP 4.73, HBA 3, HBD 1, PSA 62.4, QED 0.46
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2F)n[nH]1
InChIKey: RDRRGPBIENGEQJ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 332.32, ALogP 2.49, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
InChIKey: PFXXPRYKFJNBAN-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 358.36, ALogP 3.06, HBA 7, HBD 3, PSA 104.3, QED 0.62
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccccc3)cc2oc1=O
InChIKey: BISGKKVWADJVCB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate
Measurement: IC50 = 1928 nM (pChEMBL 5.710000038146973)
Descriptors: MW 264.28, ALogP 3.66, HBA 3, HBD 0, PSA 47.28, QED 0.52
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccc(C)cc3)cc2oc1=O
InChIKey: RJZLPTVYFLCCEJ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate
Measurement: IC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 278.31, ALogP 3.97, HBA 3, HBD 0, PSA 47.28, QED 0.53
Compound (SMILES): COc1ccc(-c2ccc3cc(C(C)=O)c(=O)oc3c2)cc1
InChIKey: STGODBYFIOGJSX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate
Measurement: IC50 = 1135 nM (pChEMBL 5.949999809265137)
Descriptors: MW 294.31, ALogP 3.67, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CC(=O)c1cc2ccc(-c3ccc(O)cc3)cc2oc1=O
InChIKey: ZQKQNWVNRGJPJK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 280.28, ALogP 3.37, HBA 4, HBD 1, PSA 67.51, QED 0.58
Compound (SMILES): O=c1ccc2ccc(-c3ccccc3)cc2o1
InChIKey: POUGEZZPCFDFHD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3ccc(=O)oc3c2)cc1
InChIKey: GFNAFULILAYPQM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.66
Compound (SMILES): O=c1ccc2cc(-c3ccccc3)ccc2o1
InChIKey: DTKWJHIAZGYBLD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human progesterone receptor in T47D cells after 24 hrs by alkaline phosphatase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 222.24, ALogP 3.46, HBA 2, HBD 0, PSA 30.21, QED 0.59
Compound (SMILES): COc1cc(-c2nc3sc4c(O)cccc4c3c(=O)n2Cc2ccccc2)c(Br)c(OC)c1OC
InChIKey: MIJSYHUMKXEFQH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 17beta-HSD1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.43, ALogP 5.82, HBA 8, HBD 1, PSA 82.81, QED 0.29
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: KWKMYGPZQBMLGC-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.77, ALogP 2.71, HBA 8, HBD 3, PSA 113.53, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ncc(F)cn1
InChIKey: VYJBUWRWDPVJKR-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 374.81, ALogP 3.58, HBA 7, HBD 3, PSA 104.3, QED 0.61
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2C)n[nH]1
InChIKey: QNBLPUFFJOANGD-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 328.36, ALogP 2.66, HBA 7, HBD 3, PSA 104.3, QED 0.66
Compound (SMILES): Cc1cc(Nc2nc(O[C@@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): Cc1cc(Nc2nc(O[C@H](C)c3ncc(F)cn3)ncc2Cl)n[nH]1
InChIKey: WZPILCWIFRRMQR-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 349.76, ALogP 2.97, HBA 7, HBD 2, PSA 101.5, QED 0.73
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: WMZWKZSZFLNJAR-ZETCQYMHSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.22, ALogP 2.82, HBA 8, HBD 3, PSA 113.53, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)ncc2Br)n[nH]1
InChIKey: UNCBWJVKPSYJLA-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 393.22, ALogP 3.12, HBA 7, HBD 3, PSA 104.3, QED 0.61
Compound (SMILES): C[C@H](Nc1ncc(Cl)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: PPLRBMLMJLUEFX-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.82, ALogP 2.76, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): C[C@H](Nc1ncc(F)c(Nc2cc(N(C)C)[nH]n2)n1)c1ncc(F)cn1
InChIKey: UGAAPUDPSIDFJZ-QMMMGPOBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 361.36, ALogP 2.25, HBA 8, HBD 3, PSA 107.54, QED 0.61
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: VQLGDEFHXMDXJG-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 399.43, ALogP 2.19, HBA 9, HBD 3, PSA 116.77, QED 0.57
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: OEOAIVMRHLLTTR-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 417.42, ALogP 2.33, HBA 9, HBD 3, PSA 116.77, QED 0.56
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: WTMZMIXYYDZHKB-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 433.88, ALogP 2.84, HBA 9, HBD 3, PSA 116.77, QED 0.54
Compound (SMILES): COc1cc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)n[nH]1
InChIKey: QVRNOZLSUAECTA-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.43, ALogP 1.89, HBA 10, HBD 3, PSA 126, QED 0.53
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2F)n[nH]1
InChIKey: KDEZEJSFZUZWID-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.42, ALogP 2.03, HBA 10, HBD 3, PSA 126, QED 0.51
Compound (SMILES): COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1
InChIKey: UXPJEUHRPHLFQP-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using Km ATP concentration
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.88, ALogP 2.54, HBA 10, HBD 3, PSA 126, QED 0.49
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)C(C)CC
InChIKey: ZYVJHLXUFUBLKC-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.34, ALogP 1.55, HBA 4, HBD 0, PSA 63.68, QED 0.56
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)Cc1ccccc1
InChIKey: LVCFWVYKKRGZFQ-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 311.4, ALogP 1.93, HBA 4, HBD 0, PSA 63.68, QED 0.78
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)c1ccccc1
InChIKey: MSZJBCLQSZKRQD-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.38, ALogP 1.79, HBA 4, HBD 0, PSA 63.68, QED 0.79
Compound (SMILES): CCOC(=O)C1CCCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: HUYSKULDZDGZJO-UHFFFAOYSA-N
Target: Outer membrane protein MIP (SINGLE PROTEIN), Legionella pneumophila
UniProt: Q70YI1
Assay: Inhibition of PPIase activity of Legionella pneumophila MIP protein expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.37, ALogP 1.7, HBA 6, HBD 0, PSA 106.82, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](/N=C/N3CCCCCC3)[C@H]2SC1(C)C
InChIKey: NPGNOVNWUSPMDP-UTEPHESZSA-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 439.58, ALogP 2.41, HBA 7, HBD 0, PSA 88.51, QED 0.21
Compound (SMILES): CC1(C)CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: KQDFWEOLSLYTJB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 453.68, ALogP 4.34, HBA 6, HBD 2, PSA 56.56, QED 0.72
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: VQPNXBFJBVXIBH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 470.03, ALogP 6.61, HBA 4, HBD 1, PSA 41.29, QED 0.47
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(Cl)cc4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: KZTUYUYFDWCBMR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 452.04, ALogP 6.47, HBA 4, HBD 1, PSA 41.29, QED 0.49
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CNCC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: MEBYDATXPNEUSM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 451.66, ALogP 3.8, HBA 6, HBD 2, PSA 56.56, QED 0.74
Compound (SMILES): OCC1(N2CCC(n3c(N4CC5CN(Cc6ccccc6)CC5C4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: ISIVFOIKEDCWTH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 541.78, ALogP 5.72, HBA 6, HBD 1, PSA 47.77, QED 0.43
Compound (SMILES): COC(=O)C1(N2CCC(n3c(N4CCN(C)CC4)nc4ccccc43)CC2)CCCCCCC1
InChIKey: JEJYQYUPGBHILH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.66, ALogP 4.08, HBA 7, HBD 0, PSA 53.84, QED 0.63
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CC1
InChIKey: KKZDLJLLJLHPRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP receptor expressed in HEK-293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 439.65, ALogP 3.9, HBA 6, HBD 1, PSA 47.77, QED 0.78
Compound (SMILES): CC1CN(c2nc3ccccc3n2C2CCN(C3(CO)CCCCCCC3)CC2)CCN1
InChIKey: ZFBVHBCZNNALTI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP receptor expressed in HEK-293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.65, ALogP 3.95, HBA 6, HBD 2, PSA 56.56, QED 0.76
Compound (SMILES): OCC1(N2CCC(n3c(-c4ccc(F)c(Cl)c4)nc4ccccc43)CC2)CCCCC1
InChIKey: WCBRBHGUYVHPSC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki = 4.29 nM (pChEMBL 8.369999885559082)
Descriptors: MW 441.98, ALogP 5.83, HBA 4, HBD 1, PSA 41.29, QED 0.55
Compound (SMILES): CN1CCN(c2nc3ccccc3n2C2CCN(C3(C(=O)O)CCCCCCC3)CC2)CC1
InChIKey: CHBDXTWCDXXNIV-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]N/OFQ from human NOP receptor expressed in HEK293 cells after 45 mins
Measurement: Ki > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 453.63, ALogP 3.99, HBA 6, HBD 1, PSA 64.84, QED 0.76
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(C2(CO)CCCCCCC2)CC1
InChIKey: IHTVZEPWUCPDDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOP receptor expressed in HEK-293 cells assessed as induction of [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.5, ALogP 3.44, HBA 4, HBD 2, PSA 61.26, QED 0.88
Compound (SMILES): CC(C)(C)N1CC(=O)N2[C@H](c3ccc(Cl)cc3Cl)c3[nH]c4ccccc4c3C[C@H]2C1=O
InChIKey: TZLRBFBVBXLJGZ-SIKLNZKXSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 456.37, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.56
Compound (SMILES): COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2c(Cl)cccc2Cl)N1C(=O)CCl
InChIKey: VJCRBWFFOAEHKQ-JXFKEZNVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5 after 30 mins by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 451.74, ALogP 4.73, HBA 3, HBD 1, PSA 62.4, QED 0.46