lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c2ccc(Nc3ccnc(Nc4ccc(NC(=O)CCCCCCC(=O)NO)cc4)n3)cc2nn1C
InChIKey: GVEYCTQROBIZHZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 516.61, ALogP 4.94, HBA 9, HBD 5, PSA 146.09, QED 0.1
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4cccc5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: XRAIFDBVCRNCMI-XLOOZMJBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human DOR expressed in CHO cells increase in [35S]GTPgammaS binding measured after 1.5 hrs by scintillation counter analysis
Measurement: EC50 = 211.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 462.59, ALogP 3.3, HBA 5, HBD 1, PSA 66.15, QED 0.71
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMCs assessed as reduction in IL-2 induced STAT5 phosphorylation preincubated for 30 mins followed by IIL-2 addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 C477A mutant (unknown origin)
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(OCc4ccc5c(c4)CN(C)C5=O)c3)n2)C1
InChIKey: LBXOSEFDIDSNPW-VWLOTQADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation transfected in human NCI-H2073 cells incubated for 2 hrs by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.61, ALogP 4.74, HBA 6, HBD 0, PSA 80.56, QED 0.33
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): NC1=N[C@]2(CCc3cccc(Cl)c3C2)OC1
InChIKey: XGXYGEYUGTVZAR-GFCCVEGCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to human alpha1D-adrenoceptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 236.7, ALogP 1.91, HBA 3, HBD 1, PSA 47.61, QED 0.75
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA (unknown origin) using H-D-lle-Pro-Arg-pNA-2HCl as chromogenic substrate incubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at ADRA2B (unknown origin) expressed in CHO cells coexpressing Gqi5 assessed as inhibition of brimonidine induced calcium mobilization preincubated for 15 mins followed by brimonidine addition at EC80 and measured for 180 secs by FLIPR assay
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human PBMCs assessed as reduction in GM/CSF induced STAT5 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(n1)N(CCCN1CCN(C(=O)C=C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: LZCIRZCCABFYLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 C552A/C477A double mutant (unknown origin)
Measurement: IC50 = 1528 nM (pChEMBL 5.820000171661377)
Descriptors: MW 695.61, ALogP 5.34, HBA 9, HBD 2, PSA 132.47, QED 0.24
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): CC(C)N1CCCN(c2ccc(C(=O)n3nc(-c4ccccn4)nc3N)c3ccccc23)CC1
InChIKey: QMKLOIDZBNHGIV-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Binding affinity to FXIIa (unknown origin) assessed as inhibition constant using H-D-Pro-Phe-Arg-pNA.2HCl as substrate by spectrophotometric analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 455.57, ALogP 3.68, HBA 8, HBD 1, PSA 93.17, QED 0.5
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(NCCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12)c1ccc(CNC2(C(=O)OCC3CCN(Cc4ccccc4)CC3)CCc3ccccc32)s1
InChIKey: JUIQZJMQCJTPAL-VBIMAARKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of histamine induced smooth muscle contraction
Measurement: IC50 = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 777.99, ALogP 5.52, HBA 10, HBD 6, PSA 156.02, QED 0.05
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Antagonist activity at ADRA2C (unknown origin) expressed in CHO cells coexpressing Gqi5 assessed as inhibition of brimonidine induced calcium mobilization preincubated for 15 mins followed by brimonidine addition at EC80 and measured for 180 secs by FLIPR assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 20 mins by flow cytometer analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): N[C@H]1C[C@H](OC(=O)[C@@H]2[C@H]3C[C@H]4c5[nH]c6ccccc6c5CCN4C[C@@H]3CC[C@@H]2O)C1
InChIKey: YLDUEWVEKPTTKB-ZPMKUQPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin) expressed in HEK cells coexpressing Gqi5 assessed as inhibition of serotonin induced calcium mobilization preincubated for 15 mins followed by serotonin addition at EC80 and measured for 180 secs by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 2.51, HBA 5, HBD 3, PSA 91.58, QED 0.66
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human whole blood assessed as reduction in IL-6 induced STAT1 phosphorylation preincubated for 30 mins followed by IL-6 addition and measured after 20 mins by flow cytometer analysis
Measurement: IC50 = 2518 nM (pChEMBL 5.599999904632568)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as reduction in GM-CSF induced STAT5 phosphorylation preincubated for 30 mins followed by GM-CSF addition and measured after 20 mins by flow cytometer analysis
Measurement: IC50 = 9274 nM (pChEMBL 5.03000020980835)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH regeneration system addition and measured after 3 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG transfected in CHO cells by patch clamp automated cellular electrophysiology analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1
InChIKey: FSQGWBXWGNWEAV-CMDGGOBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells measured at holding potential of -80 mV by manual patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.43, ALogP 2.41, HBA 7, HBD 1, PSA 103.99, QED 0.54
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes assessed as reduction of acetaminophen metabolite formation using phenacetin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes assessed as reduction of 4'-hydroxy-diclofenac metabolite formation using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction of 1-hydroxy-bufuralol metabolite formation using bufuralol as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction of 1-hydroxy-midazolam metabolite formation using midazolam as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): C[C@@H]1COCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(-c2ccnc(N)c2)n1
InChIKey: JHPDHYAMSPMBIF-MUDIAHQHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction of osalmid-metabolite formation using testosterone as substrate incubated for 5 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 2.24, HBA 8, HBD 1, PSA 106.59, QED 0.86
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C2CC2)c(-c2ccc3nc(Nc4cnn(C5CC5)c4)ncc3c2)c1
InChIKey: YFKFMRKJGPZRSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Enzyme-linked immunosorbent assay (ELISA): Enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 μg/mL with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4), and the microtiter plate was coated with 125 μL/well and placed at 37° C. for 12-16 hours of reaction. The liquid in the well was discard. The plate was washed three times with T-PBS (potassium-free PBS containing 0.1% Tween-20, 200 μL/well), 5 minutes each time. The ELISA plate was dried in an oven at 37° C. for 1 to 2 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 554.58, ALogP 7.72, HBA 6, HBD 2, PSA 84.73, QED 0.22
Compound (SMILES): COc1cnc(OCc2cn(-c3ccc(F)c(C)c3)nn2)nc1
InChIKey: UBQWOGVNUZXGJA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 315.31, ALogP 2.09, HBA 7, HBD 0, PSA 74.95, QED 0.72
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CNC(CO)(CO)CO)c(Br)c2)cccc1-c1ccccc1
InChIKey: SEVNKOMWFJGDQL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 500.39, ALogP 3.45, HBA 6, HBD 4, PSA 99.02, QED 0.27
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCN(C)C
InChIKey: VUAHCUFUFKCQQS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 358.15 nM (pChEMBL 6.449999809265137)
Descriptors: MW 418.54, ALogP 4.54, HBA 5, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNC(CO)CO
InChIKey: YLPWCESFZNCOJS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 27.12 nM (pChEMBL 7.570000171661377)
Descriptors: MW 421.49, ALogP 3.33, HBA 6, HBD 3, PSA 88.02, QED 0.36
Compound (SMILES): Cc1cnc2[nH]c(=O)n(CC(=O)NC[C@H](NC(=O)c3c(Cl)ccc(C)c3F)C(=O)O)c2c1
InChIKey: COQHTFSEPORSMW-LBPRGKRZSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.85, ALogP 1.13, HBA 6, HBD 4, PSA 146.18, QED 0.41
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(=O)c1ccc(-c2c[nH]c(=O)[nH]c2=O)nn1
InChIKey: JQGDYXUEGGELJY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 563.62, ALogP 3.09, HBA 8, HBD 4, PSA 154.75, QED 0.19
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CN1C[C@H](O)C[C@H]1C(=O)O
InChIKey: QKVZTRULKFABML-YKSBVNFPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 113.23 nM (pChEMBL 6.949999809265137)
Descriptors: MW 461.51, ALogP 3.91, HBA 6, HBD 2, PSA 96.3, QED 0.41
Compound (SMILES): Cc1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCCOC1
InChIKey: IUIMXKRFPHOPLB-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P49336
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 458.2, ALogP 3.63, HBA 5, HBD 1, PSA 42.32, QED 0.75
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCO
InChIKey: VCTIQOXOGZKCDJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 262.74 nM (pChEMBL 6.579999923706055)
Descriptors: MW 391.47, ALogP 3.97, HBA 5, HBD 2, PSA 67.79, QED 0.35
Compound (SMILES): CCOC(=O)[C@H](COC(=O)NCCSSCCNC(=O)O/N=C(\Nc1ccc(F)c(Br)c1)c1nonc1N)NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Br)cc1OCc1ccnc(C#N)c1
InChIKey: DTAAHFMEDYIBEC-LHEWISCISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of His-tagged PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 1171.32
Compound (SMILES): Cc1c(C(=O)Oc2ccc(CN[C@@H](CO)C(=O)O)cc2)cccc1-c1ccccc1
InChIKey: IKYKAZPLLVYXQX-QFIPXVFZSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 17.54 nM (pChEMBL 7.760000228881836)
Descriptors: MW 405.45, ALogP 3.42, HBA 5, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): COc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O
InChIKey: NMUFBBJGOTWCRP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 893.38 nM (pChEMBL 6.050000190734863)
Descriptors: MW 432.52, ALogP 4.12, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): Cc1cc(OC(=O)c2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: AJKKZFWOKSTCPX-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 39.53 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.61, ALogP 5.18, HBA 7, HBD 3, PSA 128.88, QED 0.17
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of recombinant human Integrin alphaVbeta3 using TMB as substrate incubated for 2 hrs in presence of vitronectin by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(NC(=O)c3cccc(C)n3)cc2)CC1.[I-]
InChIKey: VXDRYIBNGAHNKS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGM1
Assay: Partial agonist activity at human alpha9alpha10 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 353.49, ALogP 3.32, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of recombinant human Integrin alphaVbeta6 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human PBMCs assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta8 using TMB as substrate incubated for 2 hrs in presence of LAP by ELISA
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccccc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JKCWPEGFHKYRHR-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.21, ALogP 3.29, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/JAK3 in human PBMCs assessed as reduction in IL-2 induced STAT5 phosphorylation preincubated for 30 mins followed by IIL-2 addition and measured after 30 mins by FACS cytometer analysis
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of recombinant human Integrin alpha4beta1 using TMB as substrate incubated for 2 hrs in presence of VCAM-1 by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): O=C(NC(CNc1ccc(N2CCNC2=O)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IYDOQPMEINDDIU-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Inhibition of recombinant human Integrin alpha5beta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 437.28, ALogP 2.82, HBA 4, HBD 4, PSA 110.77, QED 0.53
Compound (SMILES): Cc1cc(C#N)ncc1Oc1cc(Nc2ccc(C(=O)N3CCN(C)CC3)cn2)c2ncn(C)c2n1
InChIKey: PLNRHDBVQIZKAL-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT1 phosphorylation preincubated for 30 mins followed by IFNalpha addition and measured after 20 mins by flow cytometer analysis
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 483.54, ALogP 2.86, HBA 10, HBD 1, PSA 125.09, QED 0.46
Compound (SMILES): Cc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)c2cc(-c3cccc(C(F)(F)F)c3)ccc2n1
InChIKey: SMSHXSAQRWRJJB-AVBTWRTFSA-N
Target: GABA-B receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBS5
Assay: Positive allosteric modulation of GABA-B receptor (unknown origin) assessed as stimulation of [35S]GTPgammaS binding by [35S]GTPgammaS binding assay
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 397.44, ALogP 6.22, HBA 3, HBD 1, PSA 37.81, QED 0.57