lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1ccc(OC[C@H]2COc3ccc(N(Cc4ccccc4)C(=O)C(=O)O)cc3O2)cc1
InChIKey: WINLUFCVTCWULP-FQEVSTJZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin) using S-2222 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 461.47, ALogP 2.81, HBA 6, HBD 3, PSA 135.17, QED 0.28
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@@H](COc1ccc(C(=N)N)cc1)O2.O=C(O)C(F)(F)F
InChIKey: GMMJRDKTZREEJG-VZYDHVRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC[C@H](COc1ccc(C(=N)N)cc1)O2.O=C(O)C(F)(F)F
InChIKey: GMMJRDKTZREEJG-FTBISJDPSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using S-2238 as substrate preincubated with enzyme for 15 mins prior to substrate addition measured every 10 s by amidolytic method
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 489.53, ALogP 3.29, HBA 7, HBD 2, PSA 124.17, QED 0.22
Compound (SMILES): CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: FGQTUBBIXYISNM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.5
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO
InChIKey: ZVJILQAAQQNBOP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.37, ALogP 1.05, HBA 5, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO
InChIKey: UGRPRGWEEBXORM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 catalytic domain using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 336.37, ALogP 1.65, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO
InChIKey: BTMSEVQRJBBBAY-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP13 using Mca-Lys-Pro- Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to substrate addition measured every 15 secs for 15 mins by fluorometric analysis
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 323.33, ALogP 0.66, HBA 6, HBD 3, PSA 117.62, QED 0.53
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2Cl)cc1)NO
InChIKey: CHTZMALPRVCUIK-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of human recombinant ADAMTS5 using bovine nasal cartilage aggrecan as substrate assessed as inhibition of 1772-AGEG neuropeptide formation incubated for 2 hrs prior to substrate addition measured after 2 hrs by Western blot analysis
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.8, ALogP 1.84, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): COc1cc(N2Cc3ccc(Sc4ccc(F)cc4)nc3C2=O)ccc1OCCN1CCCC1
InChIKey: IOVNPTLMMFSPCO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of Eu-MCH from human MCHR1 expressed in CHO cell membranes by TRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 479.58, ALogP 5.02, HBA 6, HBD 0, PSA 54.9, QED 0.45
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(C(C)C)cc1
InChIKey: QCXBVGNDRYQVJO-GRSHGNNSSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of 9-cis-retinoic acid competition binding to RXRalpha LBD (unknown origin) by fluorescence quenching method
Measurement: Kd = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 336.41, ALogP 5.75, HBA 1, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccccc1
InChIKey: MVHHIVKPIOEVNA-SXGWCWSVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 294.32, ALogP 4.63, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1
InChIKey: RFZPGNRLOKVZJY-AWEZNQCLSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as phosphate release using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.89, ALogP 5.47, HBA 3, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): O=C1O[C@@H](CNS(=O)(=O)c2cccs2)CN1c1ccc(N2CCOCC2)c(F)c1
InChIKey: GMEBHGQLSVPSIQ-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using benzylamine as substrate
Measurement: IC50 = 27310 nM (pChEMBL 4.559999942779541)
Descriptors: MW 441.51, ALogP 2.03, HBA 7, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: ITNPUMWFZSSQHR-OURKOHGDSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1089.34
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: GGDCRYXHMVNDSR-MBXWNNNFSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1202.5
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VZMANQFEVRSMIN-WHDKMUDOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 1749.09
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: SHLORHMSEWCWNG-XXWMGPBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1862.25
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VORINBOSCFXILU-XTUFHSFUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1975.41
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: VTCPKUWVGRDXTB-BFFKYOPISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Competitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 2088.57
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: POKHUQMVRUQAIR-VLGFDKLWSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 2314.89
Compound (SMILES): C/C=C\NC(=O)[C@H]1NC(=O)[C@H](CC(N)=O)CC(=O)[C@@H](NC(=O)C(=O)[C@@H](C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)[C@@]3(O)[C@@H]1O
InChIKey: AFHGEWVXXQPUJF-JDBYEFRYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 677.71, ALogP -0.2, HBA 10, HBD 8, PSA 254.32, QED 0.17
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LEFDHTPNDGQXKD-KUNNGYQLSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of postacid activity of 20s proteasome beta-1 subunit in HEK293 cells using Z-nLPnLD-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta1 assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 749.87, ALogP 4.24, HBA 8, HBD 6, PSA 184.19, QED 0.1
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: PNAOQGBEWNBVLZ-NTFIELQZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Noncompetitive inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-substrate-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay
Measurement: Ki = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 649.75, ALogP 2.67, HBA 7, HBD 6, PSA 171.88, QED 0.12
Compound (SMILES): CN(C)c1ccc(-n2cc(Cn3cccc(O)c3=S)nn2)cc1
InChIKey: VARHYESHZAMQSG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 1868 nM (pChEMBL 5.730000019073486)
Descriptors: MW 327.41, ALogP 2.62, HBA 7, HBD 1, PSA 59.11, QED 0.75
Compound (SMILES): Oc1cccn(Cc2cn(-c3ccccc3)nn2)c1=S
InChIKey: SKRDXBWAVNFLCE-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 catalytic domain (unknown origin) expressed in Escherichia coli BL21 (DE3) using GRKacFGC as substrate after 60 mins by SAMDI mass spectrometric analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 284.34, ALogP 2.55, HBA 6, HBD 1, PSA 55.87, QED 0.75
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccncc3)cc2)c1=S
InChIKey: DMRCMNDKMGYLTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 294.38, ALogP 4.03, HBA 4, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cn1
InChIKey: UPMYRJHDZRTXBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 337.45, ALogP 4.1, HBA 5, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: JCHVSCJIJLOPRM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2858 nM (pChEMBL 5.539999961853027)
Descriptors: MW 336.46, ALogP 4.7, HBA 4, HBD 1, PSA 28.4, QED 0.7
Compound (SMILES): Cc1ccccc1-c1ccc(Cn2cccc(O)c2=S)cc1
InChIKey: DOHFVNLRXRZBSF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 3105 nM (pChEMBL 5.510000228881836)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1
InChIKey: VCVFDFCFZRXJQH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2496 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: QBARVXAQLMAXTF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 307.42, ALogP 4.95, HBA 3, HBD 1, PSA 25.16, QED 0.69
Compound (SMILES): N#Cc1cc(-c2ccccc2)ccc1Cn1cccc(O)c1=S
InChIKey: TZDGNRUZWSBGLH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 1907 nM (pChEMBL 5.71999979019165)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): N#Cc1cccc(-c2ccc(Cn3cccc(O)c3=S)cc2)c1
InChIKey: DYWIALGSZUWFNZ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2ccc(Cn3cccc(O)c3=S)cc2)cc1
InChIKey: WCWZVEVUQRILIT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 318.4, ALogP 4.51, HBA 4, HBD 1, PSA 48.95, QED 0.72
Compound (SMILES): Oc1cccn(Cc2ccc(-c3ccccc3)cc2)c1=S
InChIKey: QAQHTIZBMUQYEL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 4283 nM (pChEMBL 5.369999885559082)
Descriptors: MW 293.39, ALogP 4.64, HBA 3, HBD 1, PSA 25.16, QED 0.71
Compound (SMILES): Oc1ccc[nH]c1=S
InChIKey: MARYDOMJDFATPK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 3675 nM (pChEMBL 5.429999828338623)
Descriptors: MW 127.17, ALogP 1.45, HBA 2, HBD 2, PSA 36.02, QED 0.52
Compound (SMILES): Oc1cccn(Cc2ccccc2)c1=S
InChIKey: UBQRNOYIALBFRK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) after 60 mins by SAMDI spectrophotometric analysis
Measurement: IC50 = 1272 nM (pChEMBL 5.900000095367432)
Descriptors: MW 217.29, ALogP 2.97, HBA 3, HBD 1, PSA 25.16, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@]2(C)CO2)cc1
InChIKey: WQAVPPWWLLVGFK-FRDWYVIJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S immuno proteosome beta5c subunit using Ac-WLA-AMC as substrate measured after 30 mins
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 580.68, ALogP 0.64, HBA 8, HBD 3, PSA 138.6, QED 0.28
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: RUKLSVWZQBRZFC-HOQRUEGKSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.58, ALogP 2.45, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)c1ccc2ccccc2c1
InChIKey: BNUDCUHAJQYFTO-VZPQPJJMSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 434.54, ALogP 3.61, HBA 4, HBD 2, PSA 84.5, QED 0.47
Compound (SMILES): C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: VOXWWRATXLFDPL-AWYZUKNCSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of human 20S proteasome beta 1 subunit using Ac-nLPnLD-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 561.68, ALogP 3.68, HBA 6, HBD 3, PSA 122.83, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(-c3ccc(Nc4cc(S(=O)(=O)[O-])c(N)c5c4C(=O)c4ccccc4C5=O)cc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+]
InChIKey: XEHLIGPDCMKUQZ-UHFFFAOYSA-L
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using Poly(Glu,Tyr) at 4:1 ratio as substrate preincubated with substrate prior to enzyme addition measured after 60 mins by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 786.8, ALogP 6.05, HBA 12, HBD 6, PSA 253.12, QED 0.08
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(N)n2)s1
InChIKey: IEMSSQZTLVMWLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.56, ALogP 5.05, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2)c(-c2ccnc(N)n2)s1
InChIKey: OJPJIMJMERYTNG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 501.58, ALogP 5.23, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(N)n2)s1
InChIKey: LXGNBVGGANYYMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.56, ALogP 5.05, HBA 7, HBD 2, PSA 110.86, QED 0.39
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NC3CC3)n2)s1
InChIKey: HMOHUMQEXZVTBB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 509.63, ALogP 5.9, HBA 7, HBD 2, PSA 96.87, QED 0.31
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NCC(N)=O)n2)s1
InChIKey: QTLPACLCCZRCHV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 526.62, ALogP 4.23, HBA 8, HBD 3, PSA 139.96, QED 0.3
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3cccc(F)c3)c2)c(-c2ccnc(NCCCN(C)C)n2)s1
InChIKey: GIHLWYFACNOAGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 554.72, ALogP 5.69, HBA 8, HBD 2, PSA 100.11, QED 0.23
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: BROBBTNGBMGVFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 593.7, ALogP 4.93, HBA 9, HBD 2, PSA 131.01, QED 0.26
Compound (SMILES): CC(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: DXROLIFHEXWTST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 611.69, ALogP 5.07, HBA 9, HBD 2, PSA 131.01, QED 0.25
Compound (SMILES): CC(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: PVKSJSXGNNYYHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 611.69, ALogP 5.07, HBA 9, HBD 2, PSA 131.01, QED 0.25
Compound (SMILES): CC(C)(C)c1nc(-c2ccc(F)c(NS(=O)(=O)c3c(F)cccc3F)c2)c(-c2ccnc(NCCS(C)(=O)=O)n2)s1
InChIKey: HZJHQSYVTIOHJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His tagged B-Raf V600E mutant (unknown origin) expressed in baculovirus infected insect cells co-expressing CDC37 assessed as decrease in biotinylated-MEK protein phosphorylation by AlphaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 625.72, ALogP 5.24, HBA 9, HBD 2, PSA 131.01, QED 0.26
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3C)ccc(OC)n2n1
InChIKey: JUGHBYPYWUSVFU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 544.66, ALogP 4.2, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): CCc1cc2c(C3=NN(CCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3C)ccc(OC)n2n1
InChIKey: CRBDZNGNKHWMCU-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.63, ALogP 3.81, HBA 8, HBD 1, PSA 109.89, QED 0.42
Compound (SMILES): COc1ccc(C2=NNC(=O)C[C@@H]2C)c2cc(C(F)(F)F)nn12
InChIKey: IDPCPRHAKGSESY-ZETCQYMHSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 326.28, ALogP 2.22, HBA 5, HBD 1, PSA 67.99, QED 0.92
Compound (SMILES): COc1ccc(C2=NN(CCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: JOMJYOAVGUYJOB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 556.55, ALogP 3.87, HBA 8, HBD 1, PSA 109.89, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(CCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: FRUKEOVPKADWQK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 570.57, ALogP 4.26, HBA 8, HBD 1, PSA 109.89, QED 0.41
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: XAAHXEZYFNXBEN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(-c4n[nH]c(=O)cc4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: HNXMEAAPFFXTON-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 582.58, ALogP 4.85, HBA 8, HBD 1, PSA 114.18, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: PEORTJSUKHVBTF-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 570.57, ALogP 4.41, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(-c4ccc(=O)[nH]n4)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: FNKBTQMEFDLZAY-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 568.56, ALogP 4.54, HBA 8, HBD 1, PSA 114.18, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: LKAFAYRJRAFNKS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)CC4C)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: WTLLGKQFGOBUBR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3cccc(C4=NNC(=O)C4(C)C)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: XAOVQSVAWMQTKB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 584.6, ALogP 4.65, HBA 8, HBD 1, PSA 109.89, QED 0.37
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)cc3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: IWKHTOWQLMGTCW-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 602.59, ALogP 4.79, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: SJIDOEXYZBTNPO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 602.59, ALogP 4.79, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: VLVFCACGDYLMNS-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 620.58, ALogP 4.93, HBA 8, HBD 1, PSA 109.89, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: AQVDJIVKYRSVFA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 606.55, ALogP 4.69, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)CC3)ccc(OC)n2n1
InChIKey: JEWKSLKJSOPLPJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 530.63, ALogP 3.95, HBA 8, HBD 1, PSA 109.89, QED 0.4
Compound (SMILES): CCc1cc2c(-c3ccc(=O)n(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)n3)ccc(OC)n2n1
InChIKey: JQUAECMVMLCYEG-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 528.61, ALogP 3.85, HBA 9, HBD 1, PSA 112.11, QED 0.31
Compound (SMILES): CCc1cc2c(C3=NN(CCCCOc4ccc(C5=NNC(=O)CC5C)cc4)C(=O)C3(C)C)ccc(OC)n2n1
InChIKey: XKYJODLCFCLXAR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.66, ALogP 4.2, HBA 8, HBD 1, PSA 109.89, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: FJANKXZGXLHESM-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 606.55, ALogP 4.69, HBA 8, HBD 1, PSA 109.89, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)CC4)c(F)c3F)C(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: MBHXZZZBLSPABZ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 623.6, ALogP 5.65, HBA 8, HBD 1, PSA 105.48, QED 0.25
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)C2(C)C)n2cc(C(F)(F)F)nc12
InChIKey: KOXSXXAMFOHTNQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 620.58, ALogP 4.93, HBA 8, HBD 1, PSA 109.89, QED 0.27
Compound (SMILES): COc1ccc(C2=NN(CCCCOc3ccc(C4=NNC(=O)C4(C)C)c(F)c3F)C(=O)C2(C)C)c2sc(C(F)(F)F)nc12
InChIKey: CUNBIMHIMAHDTD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 637.63, ALogP 5.89, HBA 8, HBD 1, PSA 105.48, QED 0.23
Compound (SMILES): COc1ccc(C2=NN(CCCCCOc3ccc(C4=NNC(=O)CC4C)cc3)C(=O)CC2C)c2cc(C(F)(F)F)nn12
InChIKey: SPRHUODTUNDSFK-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin) by radiochemical assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 598.63, ALogP 5.04, HBA 8, HBD 1, PSA 109.89, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: MVTQDUOTCXKWRH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 387.31, ALogP 2.51, HBA 3, HBD 3, PSA 73.47, QED 0.73
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: KZZLPEDTXKFFBE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 401.34, ALogP 2.9, HBA 3, HBD 3, PSA 73.47, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCCC(NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: VFYCRQPXOCSACN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.37, ALogP 3.29, HBA 3, HBD 3, PSA 73.47, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RVVNJGFVFJSAHY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by IONWORKS assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 445.39, ALogP 2.65, HBA 4, HBD 4, PSA 93.7, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: RAZOFRCGTLUGNK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.42, ALogP 2.9, HBA 4, HBD 4, PSA 93.7, QED 0.5
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(F)c1
InChIKey: KXRRNOJECCYJIA-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cccc(F)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: RSAGNBIVUSOUTP-BBRMVZONSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(F)cc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: UAGADFQXODVTNQ-CXAGYDPISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 289.32, ALogP 3.69, HBA 2, HBD 1, PSA 21.26, QED 0.93
Compound (SMILES): Fc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: QFQJPPPPEDIVLD-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Fc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c(Cl)c1
InChIKey: GFBHUZKPXOPMMX-GUYCJALGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 305.78, ALogP 4.21, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): COc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: GIKANUDLIOICAL-KSSFIOAISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc(Cl)ccc1O[C@H](c1ccccc1)[C@@H]1CCNC1
InChIKey: GIKANUDLIOICAL-RDTXWAMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 317.82, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: BMBZYVSLEAFRRW-KSSFIOAISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.37, ALogP 3.33, HBA 5, HBD 1, PSA 73.63, QED 0.65
Compound (SMILES): Cc1cc(Cl)ccc1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: ZBOZPXXCXYETEE-YJBOKZPZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.82, ALogP 4.38, HBA 2, HBD 1, PSA 21.26, QED 0.9
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJCJKPOMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1cc(Cl)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1
InChIKey: OIMUKKZXUMOQAB-SJKOYZFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Clc1ccc(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: HIKRIVCRSDESKA-MLGOLLRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 356.68, ALogP 5.38, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIKey: DHKBDZKBBAEQNU-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 307.31, ALogP 3.83, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-ZBEGNZNMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(F)c(Cl)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: IJNSXDVGJQEXPC-BDJLRTHQSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.21, ALogP 5, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): Fc1cc(Cl)cc(Cl)c1O[C@@H](c1ccccc1)[C@H]1CCNC1
InChIKey: IRFOFLZPBFIIGA-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 340.23, ALogP 4.86, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-LRDDRELGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-MLGOLLRUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK293 cells assessed as inhibition of [3H]NE reuptake
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@H](c2ccccc2)[C@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@@H]2CCNC2)c1Cl
InChIKey: DPINDTNFGDXWLU-WBMJQRKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN35428 from human recombinant DAT transfected in HEK293 cell membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 323.77, ALogP 4.35, HBA 2, HBD 1, PSA 21.26, QED 0.84