lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(C)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: DUGPHRKMHFZAQT-LGFAKWEISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 534.62, ALogP 2.53, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: JFFZPGBVHOAZHL-FPIFLDGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 538.58, ALogP 2.36, HBA 8, HBD 4, PSA 125.19, QED 0.29
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: FLDXQDRQBMEWJC-WWBXDGBDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 796.02, ALogP 4.68, HBA 8, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZXGCNZOVFCOHW-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 810, ALogP 4.21, HBA 9, HBD 6, PSA 218.33, QED 0.1
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JXJONZVFJSZVJZ-OSWUWPNASA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 867.1, ALogP 5.18, HBA 9, HBD 7, PSA 230.36, QED 0.07
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QGCWGPIYWJKHCM-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 890.09, ALogP 5.95, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: MUSHDCIGSSRNMC-ZPZOKNLESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 737.94, ALogP 4.14, HBA 7, HBD 6, PSA 192.03, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: JCFHCSNIGBWDAH-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 751.97, ALogP 4.53, HBA 7, HBD 6, PSA 192.03, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)O
InChIKey: VISXVQCNOWJSIZ-ZOHVZMGWSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 781.99, ALogP 4.3, HBA 8, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIKey: CBPNFNAFFDJLMO-WWBXDGBDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 796.02, ALogP 4.68, HBA 8, HBD 6, PSA 201.26, QED 0.11
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: PZKACXCYTPRRSR-DWCHZDDLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 792.03, ALogP 5.45, HBA 7, HBD 6, PSA 192.03, QED 0.1
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)O
InChIKey: MTJBCLAVVGZUML-LVZHEHNUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 858.09, ALogP 5.9, HBA 8, HBD 6, PSA 201.26, QED 0.08
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LHFGPKFMGSAURK-QRBPUMSVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 825.02, ALogP 5.21, HBA 7, HBD 7, PSA 207.82, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)C(=O)O
InChIKey: CJIGXYGPFMTIRN-HJRBIJKLSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 925.14, ALogP 6.46, HBA 10, HBD 6, PSA 223.26, QED 0.06
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: ULCHLNUHHCMVGD-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 890.09, ALogP 5.95, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: AWJAGPZHVYVFHV-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 894.12, ALogP 6.6, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](CC1=CCCCC1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1CCCCC1)C(=O)O
InChIKey: RFTSZKAVUFGDSC-FYYRRIAOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity at formyl peptide receptor in human HL60 cells assessed as inhibition of intracellular calcium mobilization incubated for 5 mins prior to fMLP challenge by Fura-2 method
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 900.17, ALogP 7.33, HBA 8, HBD 6, PSA 209.1, QED 0.05
Compound (SMILES): Cc1ccc(S(=O)(=O)NC2c3ccccc3Oc3ccccc32)cc1
InChIKey: OZCQEUZTOAAWDK-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 4.17, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1C
InChIKey: RHIIULRYLSHWDP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.38, ALogP 2.89, HBA 4, HBD 1, PSA 72.47, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C)c2)cc1
InChIKey: FOYUCEICQSGHMO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 277.35, ALogP 2.8, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1
InChIKey: ZFVBRSBDQOUGQK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.37, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1
InChIKey: PVSAEICOWQRZLY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 291.37, ALogP 3.11, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): CCc1cccc(CC)c1NS(=O)(=O)c1ccc(OC)cc1
InChIKey: NJULNIOZJGXKGN-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 3.62, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: FQUAFMNPXPXOJE-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)cc2C)cc1
InChIKey: FZPIXBZZRSBQRR-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.43, ALogP 3.45, HBA 3, HBD 0, PSA 46.61, QED 0.87
Compound (SMILES): CCN(c1c(C)cc(C)cc1C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: GMDNQJVIFVTXBW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 333.45, ALogP 3.84, HBA 3, HBD 0, PSA 46.61, QED 0.84
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1c(C)cc(C)cc1C
InChIKey: PBBXWDGIVWJYBC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1
InChIKey: DLOVYSCAOWIMBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.4, ALogP 3.42, HBA 3, HBD 1, PSA 55.4, QED 0.94
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1
InChIKey: KHWNUOBXIALDGP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 359.37, ALogP 4.31, HBA 3, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: ANVUKJDKJYJFNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 289.4, ALogP 3.72, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(C(=O)O)cc2)c(C)c1
InChIKey: JSFRYSBQMVKXDL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 319.38, ALogP 3.11, HBA 3, HBD 2, PSA 83.47, QED 0.91
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: ZVJSSNDOFVJGBQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 317.41, ALogP 3.62, HBA 3, HBD 1, PSA 63.24, QED 0.88
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(F)cc2)c(C)c1
InChIKey: OHWQFHNXCYMDCP-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 293.36, ALogP 3.55, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(Cl)cc2)c(C)c1
InChIKey: HZVPZEBRWXJBOH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 309.82, ALogP 4.07, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): CCCc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: YPXNNMYQIHLKAB-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 317.45, ALogP 4.37, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(C)c1
InChIKey: FFIUKRRUBSQJBQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 331.48, ALogP 4.71, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c(C)c1
InChIKey: LAOJNOHPRCPMNL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 351.47, ALogP 5.08, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc(OC(C)C)cc2)c(C)c1
InChIKey: CFNPBVWPVDGNHU-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.45, ALogP 4.2, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1
InChIKey: PTUFLYBTNKHXOT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 347.48, ALogP 4.59, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(C)cc2C)cc1OC
InChIKey: YGQHIUAZLRBBRI-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.43, ALogP 3.43, HBA 4, HBD 1, PSA 64.63, QED 0.91
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1
InChIKey: KBKDOQIWUMHWCS-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.41, ALogP 3.18, HBA 4, HBD 1, PSA 64.63, QED 0.94
Compound (SMILES): Cc1cc(C)c(NS(=O)(=O)c2ccc3c(c2)OCCCO3)c(C)c1
InChIKey: KIOVZCNOKOPXGA-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 347.44, ALogP 3.57, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): C=CCc1cc(C)c(NS(=O)(=O)c2ccc(OC)cc2)c(C)c1
InChIKey: KUKDUKQYCZLUPL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 331.44, ALogP 3.84, HBA 3, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2c(C)cc(CC3CC3)cc2C)cc1
InChIKey: QWYZLYRHRKHYNC-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in U2OS cells assessed as calcium mobilization after 24 hrs by FLIPR
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 345.46, ALogP 4.07, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: BHCQEPSHDIRJTJ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 942.55, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): N=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: FOMCTVKMMBAIDT-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 941.56, ALogP 8.22, HBA 11, HBD 3, PSA 135.14, QED 0.05
Compound (SMILES): O=S(=O)(NC(=C1COC1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: LAHWZVFLGBOMFJ-RRHRGVEJSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 982.61, ALogP 8.64, HBA 11, HBD 2, PSA 120.52, QED 0.09
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1
InChIKey: GBGZYTCLRMLGKW-HSZRJFAPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.48, ALogP 3.85, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1
InChIKey: QCHBYMVLJFALLE-HSZRJFAPSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 449.48, ALogP 3.85, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(F)c2)cc1
InChIKey: HQMUPQITASCZDE-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.45, ALogP 3.68, HBA 5, HBD 3, PSA 119.08, QED 0.33
Compound (SMILES): Cc1ccc(CCCC(=O)c2ccc(COC[C@@](C)(N)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: UUKFVIZZWMAASJ-JOCHJYFZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.9, ALogP 4.2, HBA 5, HBD 3, PSA 119.08, QED 0.31
Compound (SMILES): CCc1cc(C(=O)CCCc2ccc(C)cc2)ccc1COC[C@@](C)(N)COP(=O)(O)O
InChIKey: QRJUVXJBZLYAMH-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 463.51, ALogP 4.11, HBA 5, HBD 3, PSA 119.08, QED 0.3
Compound (SMILES): Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)c(C)c2)cc1
InChIKey: YZTPYDULEPXFQO-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 463.51, ALogP 4.16, HBA 5, HBD 3, PSA 119.08, QED 0.32
Compound (SMILES): Cc1ccc(CCCC(=O)c2cc(C)c(COC[C@@](C)(N)COP(=O)(O)O)cc2C)cc1
InChIKey: YPIPRFGJCQAHLE-XMMPIXPASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHOK1 cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 463.51, ALogP 4.16, HBA 5, HBD 3, PSA 119.08, QED 0.32
Compound (SMILES): CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: AWZZCMVGONXAJK-FLFWOSPYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 501.84, ALogP 7.87, HBA 3, HBD 1, PSA 32.7, QED 0.29
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MVDUHCFMFSIKNS-MIXBDBMTSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.77, ALogP 6.62, HBA 3, HBD 1, PSA 49.77, QED 0.39
Compound (SMILES): CCN(CC)C(=O)CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]4(C)CC[C@@H]32)C1
InChIKey: FFSNFPDMGXMKSK-ACBDEFBISA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 515.82, ALogP 7.4, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XSLPBDIUBNXKFX-ACBDEFBISA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 529.81, ALogP 6.39, HBA 4, HBD 1, PSA 59, QED 0.37
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZCVIBQLRHCRSAC-VPEWLHCBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 547.82, ALogP 5.44, HBA 5, HBD 2, PSA 79.23, QED 0.42
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VALZBAJIFGBQFR-KGBGALGJSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.79, ALogP 6.45, HBA 4, HBD 0, PSA 55.84, QED 0.36
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MHJNIFPTUPTBCA-NISAUSBYSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.81, ALogP 6.24, HBA 4, HBD 1, PSA 59, QED 0.38
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCCCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FDJRJHAZYCYQLO-REKCJWCKSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 545.85, ALogP 6.59, HBA 4, HBD 2, PSA 70, QED 0.36
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCCN5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GXPXZNYXARNSJU-YRZXLHNISA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 533.84, ALogP 5.91, HBA 5, HBD 2, PSA 62.16, QED 0.39
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QMFCPSFSIJAGKI-YMNQVYQZSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 477.73, ALogP 5.06, HBA 4, HBD 3, PSA 92.78, QED 0.46
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N(CCO)CCO)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LSUMIUMRHIQUIT-VPEWLHCBSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) expressed in HEK293 cells assessed as localization after 24 hrs by fluorescence microscopy
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 565.84, ALogP 4.39, HBA 6, HBD 4, PSA 110.46, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(Cl)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: RRAXNMJKAXPVMJ-FPIFLDGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 555.04, ALogP 2.88, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4cccc(Br)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: HHXFRSYRHRWLCU-FPIFLDGGSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 599.49, ALogP 2.99, HBA 8, HBD 4, PSA 125.19, QED 0.26
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CC4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KBYRELOSSRTWHH-PVSIJDGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 556.57, ALogP 2.5, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KBYRELOSSRTWHH-PXBXEHGCSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 556.57, ALogP 2.5, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O
InChIKey: KBYRELOSSRTWHH-XKBALHSMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 556.57, ALogP 2.5, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: LGMZGZAJMOELBF-BAJVYAFTSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 8.18 nM (pChEMBL 8.09000015258789)
Descriptors: MW 557.56, ALogP 1.9, HBA 9, HBD 4, PSA 138.08, QED 0.27
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@@H]4c4ccc(F)c(F)c4)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
InChIKey: LGMZGZAJMOELBF-BGNSFLNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in CHO cells after 60 mins by scintillation counting analysis
Measurement: Ki = 7.31 nM (pChEMBL 8.140000343322754)
Descriptors: MW 557.56, ALogP 1.9, HBA 9, HBD 4, PSA 138.08, QED 0.27
Compound (SMILES): Oc1nc(SCc2cccc(F)c2F)nc(C2CC2)c1Br
InChIKey: AKIVLSXEDGOFOO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 373.22, ALogP 4.39, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): Oc1nc(SCc2cccc(F)c2F)nc(C2CC2)c1I
InChIKey: QTMVXUSWYMABHD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity against human recombinant CXCR2 receptor expressed in CHO cell membranes by SPA based [35S]GTPgammaS binding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 420.22, ALogP 4.23, HBA 4, HBD 1, PSA 46.01, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(Nc3cccc(NC(=O)N4CCCC4)c3)nc3[nH]ccc23)cc1
InChIKey: JDDFTMKXTUMSOG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) expressed in HEK293 cells using PDKtide as substrate after 10 mins by liquid scintillation counting in presence of [gamma-32P]ATP
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.5, ALogP 5, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): COc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)nc2[nH]ccc12
InChIKey: PEZKITZHDBPBRD-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) expressed in HEK293 cells using PDKtide as substrate after 10 mins by liquid scintillation counting in presence of [gamma-32P]ATP
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 352.4, ALogP 3.34, HBA 5, HBD 3, PSA 95.17, QED 0.67
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)O
InChIKey: HSPKTTDVALANJO-JWWIWJDOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE by spectrophotometry based Ellman's method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 322.49, ALogP 4.65, HBA 2, HBD 2, PSA 57.53, QED 0.7
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCN1CCCC1
InChIKey: NVCOFRQWSVVFME-PETUGJSASA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.65, ALogP 5.2, HBA 4, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): C[C@@H](CC[C@H]1C(CO)=CC[C@H]2C(C)(C)CCC[C@]12C)CC(=O)OCCCN1CCCC1
InChIKey: QZIKVFKIXMKOSX-HZMCFHPPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE by spectrophotometry based Ellman's method
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 433.68, ALogP 5.59, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: LMKXBBIZQUFLCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 331.37, ALogP 2.31, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)CCC(=O)N2)NO
InChIKey: HXDYRFDOQYZPBS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.39, ALogP 2.36, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc21
InChIKey: URLZAKMTSXZUEP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 361.44, ALogP 3.09, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2[nH]c(=O)ccc2c1)NO
InChIKey: UFTSJQJNTKASLO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.37, ALogP 1.71, HBA 4, HBD 4, PSA 111.29, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO
InChIKey: ITSLNGBJYKFUFZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 333.39, ALogP 1.76, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): CC1(C)CC(=O)Nc2ccc(C(=O)NCCCCCCC(=O)NO)cc21
InChIKey: OEQQELYWLWKXKU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 pre-incubated for 30 mins before substrate addition and measured after 30 mins by HDAC-Glo I/II assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.44, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nn1
InChIKey: RVAZQARFJLITGG-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1cnc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)nc1
InChIKey: LJZUXAFCLNDUEH-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 944.52, ALogP 6.83, HBA 13, HBD 2, PSA 154.14, QED 0.1
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1csc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)n1
InChIKey: WITBCDMSYKOBCQ-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 949.56, ALogP 7.49, HBA 13, HBD 2, PSA 141.25, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CC3(CN(Cc4ccccc4-c4ccc(Cl)cc4)C3)C2)cc1
InChIKey: WBFVGWKIKHEFQB-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 954.56, ALogP 8.04, HBA 11, HBD 2, PSA 128.36, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(P2(=O)CCN(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: QWXWBPQARNNBMG-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 975.51, ALogP 8.22, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCP(=O)(Cc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: WAOGOZYMYIVICZ-DIPNUNPCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 975.51, ALogP 9.1, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Oc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CRIOULVLLPTCGQ-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 943.53, ALogP 8.76, HBA 11, HBD 2, PSA 134.35, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(C(=O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: SCMXOCDOJPSZPY-PSXMRANNSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 955.54, ALogP 8.81, HBA 11, HBD 2, PSA 142.19, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(Sc3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: CMSRPGYBJJCHJY-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 959.6, ALogP 9.48, HBA 11, HBD 2, PSA 125.12, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-MQCLMNOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([S@+]([O-])c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: HLFFHNOYYAYEOQ-SXSVIVKPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 975.6, ALogP 8.49, HBA 11, HBD 2, PSA 148.18, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC(S(=O)(=O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
InChIKey: LWSNCIQBWGAHSS-PGUFJCEWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of c-terminal 6xHis-tagged Bcl-2 (amino acids 1 to 204) (unknown origin) preincubated for 1 hr prior to substrate addition measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 991.6, ALogP 8.16, HBA 12, HBD 2, PSA 159.26, QED 0.09