lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCNCCO
InChIKey: QEKPYOYQQSXBKE-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 441.64, ALogP 4.75, HBA 5, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCN(C)C
InChIKey: GUIJMDUZMOKKRC-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 425.64, ALogP 5.72, HBA 4, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc(C)c1OCCCN
InChIKey: ZUQDFZDASKMBBY-DENIHFKCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 411.61, ALogP 5.51, HBA 4, HBD 1, PSA 52.32, QED 0.46
Compound (SMILES): CNCCCOc1c(C)cc(CCC(=O)c2sc(C)c3c2C[C@@H]2[C@H]3C2(C)C)cc1C
InChIKey: HIZAJVDPLRKQJL-NFBKMPQASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human recombinant S1P1 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding preincubated for 30 mins followed by [35S]GTPgammaS addition measured after 1 hr by topcount scintillation counting analysis
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.64, ALogP 5.77, HBA 4, HBD 1, PSA 38.33, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIKey: UTTWGXILYZAPMO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3F)s2)cc1
InChIKey: AAYKDTRBBPQGCJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 542.05, ALogP 6.41, HBA 5, HBD 1, PSA 80.31, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: XXPNMHPZWJXACX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Inhibition of RORgammat receptor ligand binding domain in mouse spleen CD4+ T cells assessed as inhibition of IL-17 production after 3 days by ELISA
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 542.05, ALogP 6.41, HBA 5, HBD 1, PSA 80.31, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C(F)(F)F)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: NAUYVLIMXBJFHN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 575.61, ALogP 6.78, HBA 5, HBD 1, PSA 80.31, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDMLFHGEDDZHNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 490.61, ALogP 5.02, HBA 6, HBD 1, PSA 93.2, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3Cl)c(C(=O)c3ccccc3)s2)cc1
InChIKey: DFKCZXNTLZJLBR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: SIXZPIREJPLCQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(Cl)cc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: MDGFZPGMRMKLBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.05, ALogP 5.67, HBA 6, HBD 1, PSA 93.2, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: HRAAQONRZAJFER-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 515.62, ALogP 4.89, HBA 7, HBD 1, PSA 116.99, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(CN(C)C)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: HMESUMWVSKICEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.7, ALogP 5.08, HBA 7, HBD 1, PSA 96.44, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(C(=O)O)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: YDMFEUDMZCMEQF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 534.62, ALogP 4.71, HBA 7, HBD 2, PSA 130.5, QED 0.3
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: GRWNPFJXINLSNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(Cl)c3)s2)cc1
InChIKey: MFJQTDWFJSRKDL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VATCIRFWCXQUBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 559.5, ALogP 6.32, HBA 6, HBD 1, PSA 93.2, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3F)s2)cc1
InChIKey: BTOYRMRQYYZQLJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.04, ALogP 5.81, HBA 6, HBD 1, PSA 93.2, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cccc(Cl)c3)c(C(=O)c3cccc(F)c3)s2)cc1
InChIKey: JTZDUAVNHDMASK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 543.04, ALogP 5.81, HBA 6, HBD 1, PSA 93.2, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: JBSXPUQDSVYBAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.62, ALogP 5.62, HBA 5, HBD 1, PSA 80.31, QED 0.33
Compound (SMILES): CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: RZRQJICXYQPEQJ-YKEYHJQHSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of human GOAT expressed in Sf9 cell membranes assessed as reduction in ghrelin octanoylation pre-incubated for 15 mins before substrate addition and measured after 3 hrs using octanoyl-CoA and fluorescent ghrelin peptide by HPLC analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 518.74, ALogP 6.34, HBA 4, HBD 1, PSA 87.03, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: KJVGZSAFVVAUIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 524.06, ALogP 6.27, HBA 5, HBD 1, PSA 80.31, QED 0.28
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(C#N)c3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: TYLLBTUIUGVOQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of APC-labeled RORgammat receptor ligand binding domain (unknown origin) after 1 hr by FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.63, ALogP 5.49, HBA 6, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccc(Cl)c3)c(C(=O)c3ccccc3Cl)s2)cc1
InChIKey: PDIFKINHSRCGJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RoRc-LBD fusion protein with GST expressed in BL-21 (BL3) cells assessed as SRC1 coactivator peptide recruitment
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 558.51, ALogP 6.93, HBA 5, HBD 1, PSA 80.31, QED 0.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-ISKZKTAESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-TUMPALJSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 739 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-OMFLSPAHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-XTSUNIPVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-GTRFARQXSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 1749.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O
InChIKey: JPRBZUXULYLVPJ-YUMGDYKJSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1 receptor overexpressed in CHO-RD-HGA16 cells assessed as calcium mobilization after 15 mins by fluorescence assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1749.01
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3cc(Cl)ccc3Cl)cs2)cc1
InChIKey: LBQKMXLASKZBHO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 25-[26,27-3H]hydroxycholesterol from RORgammat receptor ligand binding domain (unknown origin) after 60 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 455.39, ALogP 5.09, HBA 5, HBD 1, PSA 76.13, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1
InChIKey: UJJUKZPBUMCSJZ-BQYQJAHWSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 260.3, ALogP 3.53, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1O
InChIKey: FQCDAJQMTHYPRN-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 343.36, ALogP 3.04, HBA 4, HBD 3, PSA 103.7, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccnc1)c1ccncc1
InChIKey: UOWGYMNWMDNSTL-ONEGZZNKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human PFKFB3 using fructose 6 phosphate as substrate assessed as ADP generation after 1 hr by ADP Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 210.24, ALogP 2.37, HBA 3, HBD 0, PSA 42.85, QED 0.58
Compound (SMILES): NC(=O)n1ccc2ccc(-c3ccc(CN4CCCCC4)cc3)nc21
InChIKey: HIBOPBGHLVWFCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-fused PARP-1 expressed in Escherichia coli after 30 mins by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 334.42, ALogP 3.62, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(C)(=O)=O)c3)nn12
InChIKey: MYFFGZYMLKZBPZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of H4Ac4 peptide from BRD4 bromodomain-1 (unknown origin) by AlphaScreen assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.51, ALogP 2.46, HBA 8, HBD 1, PSA 101.72, QED 0.52
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccccc4Cl)c3)nn12
InChIKey: WLUMGCPGWDQOSB-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56(Ac) peptide from CREBBP bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): Cc1nnc2c3ccccc3c(-c3ccc(N4CCOCC4)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)nn12
InChIKey: RHPSSUMJYGAMNR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of H2K9(Ac)K13(Ac)K15(Ac) peptide from BRD9 bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 535.03, ALogP 4.54, HBA 8, HBD 1, PSA 101.72, QED 0.35
Compound (SMILES): CCC(=O)Nc1cc(-c2nn3c(C)nnc3c3ccccc23)ccc1C
InChIKey: PMYGONIFXBXQCE-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56(Ac) peptide from CREBBP bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 345.41, ALogP 3.91, HBA 5, HBD 1, PSA 72.18, QED 0.61
Compound (SMILES): Cc1ccc(-c2nn3c(C)nnc3c3ccccc23)cc1S(=O)(=O)N(C)C
InChIKey: UTHVSBDCNLCZHF-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of H3K56(Ac) peptide from CREBBP bromodomain (unknown origin) by AlphaScreen assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 381.46, ALogP 2.81, HBA 6, HBD 0, PSA 80.46, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1
InChIKey: WLMCRYCCYXHPQF-ZVMUOSSASA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Displacement of AbuRPFK-5FAM from GST-tagged cIAP2 BIR3 domain (I235 to A336) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1015.31
Compound (SMILES): Cc1cc(NS(=O)(=O)c2cccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)c2)no1
InChIKey: RLCMOWQLTYBXCC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 440.31, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)C2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC2)no1
InChIKey: HFVJZFXVBPWOTF-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 432.33, ALogP 3.27, HBA 5, HBD 1, PSA 92.51, QED 0.78
Compound (SMILES): Cc1cc(NS(=O)(=O)CCNC(=O)Cc2ccc(Cl)c(Cl)c2)no1
InChIKey: TZSMCCAKJZATDX-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 392.26, ALogP 2.39, HBA 5, HBD 2, PSA 101.3, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2csc(NC(=O)Cc3ccc(Cl)c(Cl)c3)n2)no1
InChIKey: UPNLZZGYTQBGLI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 411.27, ALogP 4.18, HBA 6, HBD 2, PSA 97.12, QED 0.66
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: FVYBYNAJZKLMMY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.34, ALogP 4.3, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NCCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DLSFAJHHDXJOAO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 426.33, ALogP 4.75, HBA 5, HBD 2, PSA 84.23, QED 0.57
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: NZTINPKUMFFOJT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 440.31, ALogP 4.02, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: UEBJAZZIGBSQMT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 476.36, ALogP 4.03, HBA 6, HBD 2, PSA 118.37, QED 0.53
Compound (SMILES): Cc1cc(N(C)S(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: SWWKJJXNISLZFP-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 454.34, ALogP 4.3, HBA 5, HBD 1, PSA 92.51, QED 0.6
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: UTTSAVIJOACRKO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 404.25, ALogP 4.72, HBA 4, HBD 2, PSA 84.23, QED 0.64
Compound (SMILES): Cc1cc(NS(=O)(=O)Cc2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: AHSRQPISLJBYRW-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 454.33, ALogP 4.41, HBA 5, HBD 2, PSA 101.3, QED 0.55
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)no1
InChIKey: SAKCVBSZNULADI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 371.42, ALogP 2.97, HBA 5, HBD 2, PSA 101.3, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3cccc(Cl)c3)cc2)no1
InChIKey: GZRSQXWGTRMGFV-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 405.86, ALogP 3.62, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3)cc2)no1
InChIKey: HMDNFPXVKUMLSW-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 405.86, ALogP 3.62, HBA 5, HBD 2, PSA 101.3, QED 0.65
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)cc3Cl)cc2)no1
InChIKey: RRLCCVYEHBYYAH-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.31, ALogP 4.27, HBA 5, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)cc2)no1
InChIKey: PNGFEWXVIVQHLC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.86, ALogP 4.64, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(F)c3)cc2)no1
InChIKey: JCFRAPARGMDXAU-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 423.85, ALogP 3.76, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)c(Cl)c3)cc2)no1
InChIKey: PHMRRWNGTSNAOQ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 423.85, ALogP 3.76, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(F)c3)cc2)no1
InChIKey: JDFJXRQXDXETKA-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.44, ALogP 3.41, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(C)c(C)c3)cc2)no1
InChIKey: LQUGFZCZZYMZSI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 399.47, ALogP 3.58, HBA 5, HBD 2, PSA 101.3, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1C
InChIKey: XBKZJHIKQFSOMO-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 415.47, ALogP 3.28, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc4ccccc4c3)cc2)no1
InChIKey: IGZIWEJRUCQXBT-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 421.48, ALogP 4.12, HBA 5, HBD 2, PSA 101.3, QED 0.49
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DRRCQQFLVIBMJI-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 426.28, ALogP 4.34, HBA 5, HBD 2, PSA 101.3, QED 0.63
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCc3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: ODJPNYSNPOIXEY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 454.34, ALogP 4.66, HBA 5, HBD 2, PSA 101.3, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C)c3ccc(Cl)c(Cl)c3)cc2)no1
InChIKey: DBKRAZSTNZDPHZ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 468.36, ALogP 5.01, HBA 5, HBD 2, PSA 101.3, QED 0.53
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)O)cc1
InChIKey: HGYKAAOYCGDDPX-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.22, ALogP 3.42, HBA 3, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: FEDMRGHSJHSXOK-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 435.33, ALogP 4.98, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccon2)cc1
InChIKey: AIDVIFPYWYKRCE-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 426.28, ALogP 3.96, HBA 5, HBD 2, PSA 101.3, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cc[nH]n2)cc1
InChIKey: SDBXCGIPGMBOSJ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.3, ALogP 3.7, HBA 4, HBD 3, PSA 103.95, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)n(C)n1
InChIKey: GVWNZKYTGBSOKP-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.35, ALogP 4.02, HBA 5, HBD 2, PSA 93.09, QED 0.59
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: JJNBHYLPLQTPFJ-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 479.34, ALogP 4.67, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: TYULLOFEMGFUPS-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 507.4, ALogP 5.15, HBA 5, HBD 2, PSA 101.57, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: WDKMQRBCNNTVHB-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.34, ALogP 4.67, HBA 4, HBD 3, PSA 112.57, QED 0.46
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cncnc2)cc1
InChIKey: LSRDYAAXEDQABD-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 437.31, ALogP 3.77, HBA 5, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1
InChIKey: JVODZKTWTAGSHY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 451.33, ALogP 4.68, HBA 4, HBD 3, PSA 95.5, QED 0.51
Compound (SMILES): CN(C)c1cccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(Cl)c(Cl)c3)cc2)c1
InChIKey: NVIDWEOWVGJFSK-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.4, ALogP 5.04, HBA 4, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZMBVGRXWDRAZOC-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 442.35, ALogP 4.43, HBA 5, HBD 2, PSA 88.16, QED 0.59
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: BCKZFDGLHGVYKH-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.89, ALogP 3.92, HBA 5, HBD 2, PSA 88.16, QED 0.63
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: KZSYKOLWVMHZHD-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Inhibition of Trypanosoma brucei PFK-mediated ADP production using ATP/fructose-6-phosphate as substrate by luciferase based luminescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 443.34, ALogP 3.83, HBA 6, HBD 2, PSA 101.05, QED 0.6
Compound (SMILES): O=C(Cc1ccc(F)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: DDCAUPBWFJKZDY-UHFFFAOYSA-N
Target: ATP-dependent 6-phosphofructokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: O15648
Assay: Competitive inhibition Trypanosoma brucei PFK using fructose-6-phosphate as substrate by Line-weaver Burk plot analysis
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 426.88, ALogP 3.31, HBA 6, HBD 2, PSA 101.05, QED 0.63
Compound (SMILES): O=c1[nH]c2sccc2c2ccccc12
InChIKey: LQJVOLSLAFIXSV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6xhis-tagged ARTD5 (1030 to 1317) expressed in Escherichia coli Rosetta2 (DE3) cells using NAD+ as substrate by fluorescence assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 201.25, ALogP 2.74, HBA 2, HBD 1, PSA 32.86, QED 0.6
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3cnco3)cc2)on1
InChIKey: HFCLIEBJTGJKSV-AEFFLSMTSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Displacement of FAM-DEALAHyp-YIPD from 6xHis-tagged VHL (1 to 213)/elongins-B/elonginC (unknown origin) expressed in Escherichia coli BL21 after 1 min by fluorescence polarization assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 410.43, ALogP 1.46, HBA 7, HBD 2, PSA 121.7, QED 0.63
Compound (SMILES): Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)on1
InChIKey: FEFYMYQFVDBQAU-MJGOQNOKSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Inhibition of VHL/Elongin B/Elogin C (unknown origin) using FAM-DEALA-Hyp-YIPD as substrate by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 440.53, ALogP 2.24, HBA 7, HBD 2, PSA 108.56, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: XQSBANOJNRJJIQ-PCXPZXRNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using di-methylated H3-K4 peptide as substrate incubated for 5 mins prior to substrate addition by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2280.74
Compound (SMILES): CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1
InChIKey: ACGHLMNRRAVGJC-CTNGQTDRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Biological Assay: Biological assay using monoamine oxidase or LSD1.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.47, ALogP 3.73, HBA 3, HBD 1, PSA 35.58, QED 0.73
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: VFPYGNNOSJWBHF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 (unknown origin) DNA binding activity by EMSA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 610.6, ALogP 5.98, HBA 4, HBD 1, PSA 94.99, QED 0.18
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: QPSUYVALAOXFGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as inhibition of interaction with FAMpYLPQTV after 15 to 30 mins by fluorescent polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 625.62, ALogP 5.4, HBA 5, HBD 2, PSA 107.02, QED 0.11
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3ccccc3c2)c(C(N)=O)c1N
InChIKey: JOJOVBICKPOJFI-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 308.39, ALogP 3.14, HBA 4, HBD 2, PSA 86.93, QED 0.76
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1
InChIKey: ISFDEYBYSUBPMR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.44, ALogP 3.54, HBA 5, HBD 2, PSA 96.16, QED 0.75
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-IPVWATMDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-OTGYPNLISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@H]1CCc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-KGZUAYNTSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): C#CCO[C@@H]1CCc2ccccc2[C@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
InChIKey: ZCXPLHTWEZNUGW-ZNKILWFQSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AbuRPFK-5FAM from GST-tagged XIAP BIR3 domain (N252 to E350) (unknown origin) after 20 mins by fluorescence polarization assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 496.65, ALogP 1.94, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
InChIKey: YJLHAVCBMPSMFN-URPJFFLJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to XIAP-BIR3 domain (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 963.23, ALogP 2.85, HBA 10, HBD 6, PSA 199.54, QED 0.14
Compound (SMILES): CCCCNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
InChIKey: NIVOIQBBOZRMAS-RWGRZISVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Cytoxicity Assay of JeKo1 cell: JeKo1 cell lines were seeded in 100 μL cell culture medium in 96-well plates. Depending on the cell proliferation rate, cells were seeded at 4,000 to 6,000 cells/well. Suspension cell cultures were initiated with 20,000 cells/well. The cells were incubated overnight at 37° C., and then the drug treatments were started by adding 50 μL medium containing the corresponding drug dilution and DMSO. The final concentration of DMSO onto the cells was 0.5% v/v in all wells. The cells viability was determined using the CellTiter-Glo Luminescent Cell Viability Assay (Promega, Madison, Wis.). The CellTiter-Glo reagent was prepared according to the manufacturer's instructions, and then 50 μL reagent was added to each well for 1 h at rt. The luminescence was measured on an Envision Multilabel Plate Reader (PerkinElmer, Waltham, Mass.). The IC50 values were calculated from the dose-response curve analysis with GraphPad Prism 6.01 (GraphPad Software, La Jolla, Calif.) using the nonlinear regression model 4 Parameter Logistic. Nine concentrations were generated by 1:2 serial dilutions for each IC50 assay. Each drug concentration was evaluated in triplicate or quadruplicate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.67, ALogP 3.93, HBA 7, HBD 2, PSA 107.65, QED 0.18