lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(N(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: WFURCCZQGVBPRV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.5, ALogP 4.31, HBA 7, HBD 2, PSA 87.03, QED 0.41
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cc(CN(C)C)ccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: UQPZIEFXDJIDMD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 456.53, ALogP 4.3, HBA 7, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN(C)C)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: IUSLOEXUZXRHRH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 456.53, ALogP 4.3, HBA 7, HBD 2, PSA 87.03, QED 0.38
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN4CCCC4)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: YQQSEYVOYLGOQH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 482.57, ALogP 4.84, HBA 7, HBD 2, PSA 87.03, QED 0.35
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(CN4CCOCC4)c3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: QDDCOBOYRDLTLM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human recombinant ALK5 expressed in insect Sf9 cells using casein as substrate by radioisotopic assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 498.57, ALogP 4.07, HBA 8, HBD 2, PSA 96.26, QED 0.35
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cccc2C)n(C)c2ccc(O)cc12
InChIKey: XKIHGMIHMQVFNY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.49, ALogP 4.97, HBA 5, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CSc2c(Cl)cccc2Cl)n(C)c2ccc(O)cc12
InChIKey: BYSLMAUOJRMTSF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.32, ALogP 5.66, HBA 5, HBD 1, PSA 51.46, QED 0.44
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(F)cc2F)n(C)c2ccc(O)cc12
InChIKey: IMBFQSVRAQORJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 377.41, ALogP 4.63, HBA 5, HBD 1, PSA 51.46, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2cccc(Cl)c2)n(C)c2ccc(O)cc12
InChIKey: WKSATLOEJCSYIK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 375.88, ALogP 5.01, HBA 5, HBD 1, PSA 51.46, QED 0.5
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(F)cc2)n(C)c2ccc(O)cc12
InChIKey: AIJHDVQPHWLALE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.42, ALogP 4.49, HBA 5, HBD 1, PSA 51.46, QED 0.54
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(C(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIKey: OGIYSCPAAKBDBK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 409.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2C(F)(F)F)n(C)c2ccc(O)cc12
InChIKey: QTZYDBPRCVUFAE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 409.43, ALogP 5.37, HBA 5, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(OC(F)(F)F)cc2)n(C)c2ccc(O)cc12
InChIKey: DCACUALOKCQKSV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 425.43, ALogP 5.25, HBA 6, HBD 1, PSA 60.69, QED 0.43
Compound (SMILES): CCOC(=O)c1c(CSc2ccc(OC)cc2)n(C)c2ccc(O)cc12
InChIKey: YZAYXGOGUNAVBL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 371.46, ALogP 4.36, HBA 6, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2OC)n(C)c2ccc(O)cc12
InChIKey: BZESMUMEZWBSIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 371.46, ALogP 4.36, HBA 6, HBD 1, PSA 60.69, QED 0.52
Compound (SMILES): CCOC(=O)c1c(CSc2cc(C)cc(C)c2)n(C)c2ccc(O)cc12
InChIKey: UQLRXWQGNJKVHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 369.49, ALogP 4.97, HBA 5, HBD 1, PSA 51.46, QED 0.51
Compound (SMILES): CCOC(=O)c1c(CSc2c(C)cc(C)cc2C)n(C)c2ccc(O)cc12
InChIKey: GEQORWFVFVYZQD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli BL21 using arachidonic acid as substrate preincubated for 5 to 10 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.51, ALogP 5.28, HBA 5, HBD 1, PSA 51.46, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(C(=N)N)cc2)[nH]c2cc(C(=N)N)ccc12
InChIKey: ZVVMRHDBWZJFOO-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 291.36, ALogP 2.71, HBA 2, HBD 5, PSA 115.53, QED 0.38
Compound (SMILES): Cn1c(-c2ccc(C(=N)N)cc2)cc2ccc(C(=N)N)cc21
InChIKey: MOXDXHWODMOZEL-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 291.36, ALogP 2.41, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): Cc1c(-c2ccc(C(=N)N)cc2)n(C)c2cc(C(=N)N)ccc12
InChIKey: HDEZBJGKNADJCR-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 305.39, ALogP 2.72, HBA 3, HBD 4, PSA 104.67, QED 0.44
Compound (SMILES): N=C(N)c1ccc(-c2cc3cccc(C(=N)N)c3[nH]2)cc1
InChIKey: AWJGGSAOBIHULE-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 277.33, ALogP 2.4, HBA 2, HBD 5, PSA 115.53, QED 0.37
Compound (SMILES): [N-]=[N+]=C1C(c2ccc(C(=N)N)cc2)=Nc2cc(C(=N)N)ccc21
InChIKey: JIAWQGDEVSWPGQ-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 17600 nM (pChEMBL 4.75)
Descriptors: MW 303.33, ALogP 1.41, HBA 3, HBD 4, PSA 148.5, QED 0.29
Compound (SMILES): Cc1cc(Nc2ccc(-c3ccc(-c4cc5cc(C(=N)N)ccc5o4)cc3)cc2)nc(N)n1
InChIKey: VBXPSIKNKMMYNA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 434.5, ALogP 5.48, HBA 6, HBD 4, PSA 126.84, QED 0.21
Compound (SMILES): N=C(N)c1ccc(-c2cc3cc(C(=N)N)cc(C(=N)N)c3o2)cc1
InChIKey: QWDKGFMQMOZBMI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 53800 nM (pChEMBL 4.269999980926514)
Descriptors: MW 320.36, ALogP 1.95, HBA 4, HBD 6, PSA 162.75, QED 0.32
Compound (SMILES): CC1(C)NC1C(O)c1ccccc1
InChIKey: AFVPSAZLZDJJRJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibition of beta2-adrenergic receptor in guinea pig tracheal chain assessed as reversal of isoproterenol-induced effect after 15 mins
Measurement: Kd = 64.36 nM (pChEMBL 7.190000057220459)
Descriptors: MW 177.25, ALogP 1.47, HBA 2, HBD 2, PSA 42.17, QED 0.67
Compound (SMILES): CC1(C)NC1C(O)c1ccc(Cl)c(Cl)c1
InChIKey: VZDLIGXVHUBRJD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Inhibition of beta1-adrenergic receptor in guinea pig auricle assessed as reversal of isoproterenol-induced effect
Measurement: Kd = 17426.09 nM (pChEMBL 4.760000228881836)
Descriptors: MW 246.14, ALogP 2.78, HBA 2, HBD 2, PSA 42.17, QED 0.79
Compound (SMILES): Cl.NC1CC(c2ccccc2)(c2ccccc2)C1
InChIKey: DDQXDFWZOSDVPB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Inhibition of 5-HT transporter in NMRI albino mouse brain assessed as [3H]5-HT accumulation in hypothalamus after 5 mins
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CNC1CC(c2ccccc2)(c2ccccc2)C1.Cl
InChIKey: UKWMOJLWPNARMK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Inhibition of 5-HT transporter in NMRI albino mouse brain assessed as [3H]5-HT accumulation in hypothalamus after 5 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 237.35, ALogP 3.35, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CN(C)C1CC(c2ccccc2)(c2ccccc2)C1.Cl
InChIKey: YCKLCZLYWGEHRK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Inhibition of 5-HT transporter in NMRI albino mouse brain assessed as [3H]5-HT accumulation in hypothalamus after 5 mins
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 251.37, ALogP 3.7, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: QFABTAQFFOWMEY-IOSLPCCCSA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 567.3, ALogP -0.52, HBA 15, HBD 7, PSA 279.13, QED 0.14
Compound (SMILES): CCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: KBKAGEPSGJOKNX-WOUKDFQISA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 581.33, ALogP -0.13, HBA 15, HBD 7, PSA 279.13, QED 0.13
Compound (SMILES): CCCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: RYNQZAUYSQLOBE-IDTAVKCVSA-N
Target: GTP:AMP phosphotransferase AK3, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29411
Assay: Competitive inhibition of Sprague-Dawley rat liver adenylate kinase 3 by Lineweaver-Burk plot analysis
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 609.38, ALogP 0.65, HBA 15, HBD 7, PSA 279.13, QED 0.09
Compound (SMILES): N=C(N)c1ccc(C2=Cc3ccc(C(=N)N)cc3S2(=O)=O)cc1
InChIKey: TUSGVIMMBQXYEX-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 326.38, ALogP 1.54, HBA 4, HBD 4, PSA 133.88, QED 0.5
Compound (SMILES): N=C(N)c1ccc(-c2noc3cc(C(=N)N)ccc23)cc1
InChIKey: ISTOPUYFJZVUFI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 56700 nM (pChEMBL 4.25)
Descriptors: MW 279.3, ALogP 2.06, HBA 4, HBD 4, PSA 125.77, QED 0.43
Compound (SMILES): N=C(N)c1ccc2oc(-c3cc4ccc(C(=N)N)cc4[nH]3)cc2c1
InChIKey: MLFRJYOSUAFTGN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 317.35, ALogP 3.15, HBA 3, HBD 5, PSA 128.67, QED 0.29
Compound (SMILES): N=C(N)c1ccc2c(c1)[nH]c1c3ccc(C(=N)N)cc3sc21
InChIKey: DLQUEGYPJBMVNL-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.38, ALogP 3.1, HBA 3, HBD 5, PSA 115.53, QED 0.29
Compound (SMILES): N=C(N)c1ccc(-n2cc3ccc(C(=N)N)cc3n2)cc1
InChIKey: GWODBLABCFTQHS-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 46100 nM (pChEMBL 4.340000152587891)
Descriptors: MW 278.32, ALogP 1.59, HBA 4, HBD 4, PSA 117.56, QED 0.43
Compound (SMILES): N=C(N)c1ccc(-c2cn3cc(C(=N)N)ccc3n2)cc1
InChIKey: RMOWVVABKGNCNT-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.32, ALogP 1.57, HBA 4, HBD 4, PSA 117.04, QED 0.43
Compound (SMILES): N=C(N)c1ccc(-c2cn3ccc(C(=N)N)cc3n2)cc1
InChIKey: CRYLOBSJBJMXPD-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 278.32, ALogP 1.57, HBA 4, HBD 4, PSA 117.04, QED 0.43
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(-c2nsc(=O)o2)cc1
InChIKey: UTMWNVYSIIRNHA-MRXNPFEDSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of immunoproteasome-20S subunit beta5i in human PBMC assessed as substrate hydrolysis using suc-LLVY-AMC as substrate measured for 120 mins by fluorescence analysis
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 383.43, ALogP 2.45, HBA 6, HBD 2, PSA 101.3, QED 0.68
Compound (SMILES): COC(C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: BNDPDYQQAJUJPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of recombinant C-terminal FLAG-tagged LEDGF/p75-induced integration of viral 32-mer blunt-ended U5 DNA into pBR322 DNA preincubated with enzyme for 30 mins followed by viral and target DNA addition and subsequent addition of LEDGF/p75 after 5 mins measured after 90 mins by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 420.69, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): CO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIKey: BNDPDYQQAJUJPY-SFHVURJKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by LTR cleavage assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 420.69, ALogP 5.4, HBA 3, HBD 1, PSA 59.42, QED 0.61
Compound (SMILES): Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: UXIVWMINNPGARX-FQEVSTJZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/P75 by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 462.77, ALogP 6.57, HBA 3, HBD 1, PSA 59.42, QED 0.48
Compound (SMILES): Cc1nc2ccccc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: MIXIIJCBELCMCZ-VWLOTQADSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 442.52, ALogP 5.63, HBA 5, HBD 1, PSA 81.54, QED 0.44
Compound (SMILES): COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@@]1(c2ccccc2)CCCN(C)C1
InChIKey: SCEGQLOWLADTKA-NRFANRHFSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28571
Assay: Inhibition of mouse GlyT1
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.52, ALogP 4.79, HBA 4, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CC1
InChIKey: KMQXLJOONXXRBW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 415.33, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.49
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2ccccc12
InChIKey: NKLTUBXOEGMKJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 361.24, ALogP 3.99, HBA 2, HBD 2, PSA 53.09, QED 0.51
Compound (SMILES): CC(C)n1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: JKKPFWORWQCCMF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 403.32, ALogP 5.05, HBA 3, HBD 1, PSA 42.23, QED 0.48
Compound (SMILES): CCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: RUCDTKJUELSMCT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 403.32, ALogP 4.88, HBA 3, HBD 1, PSA 42.23, QED 0.5
Compound (SMILES): CCCCCCc1ccc2c(c1)c1ccccc1c(=O)n2CCCC
InChIKey: FQHADSJCOQHCSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.49, ALogP 6.08, HBA 2, HBD 0, PSA 22, QED 0.36
Compound (SMILES): CCCCn1c(=O)c2ccc(C)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: WEEFZEOKMASQCW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 431.38, ALogP 5.58, HBA 3, HBD 1, PSA 42.23, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(Cl)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KBOKCQLFWLAHHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Antagonist activity at human LXR-beta expressed in HEK293 cells assessed as inhibition of T0901317-induced effect after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 451.79, ALogP 5.92, HBA 3, HBD 1, PSA 42.23, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2ccc(C(F)(F)F)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CNIHDOCBBKKKMP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.35, ALogP 6.29, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): CCCCn1c(=O)c2ccc(O)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: FTIWKFVIWFZGBL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human ROR-beta expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 433.35, ALogP 4.97, HBA 4, HBD 2, PSA 62.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCC/C(NCc1cccc(C)c1)=C1/C(=O)OC(CO)C1=O
InChIKey: OEECGLYZTWBFHW-RFBIWTDZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.68, ALogP 6.31, HBA 5, HBD 2, PSA 75.63, QED 0.11
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c2ccccc2c1O
InChIKey: CEXOZTDCFRDYOU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 453.54, ALogP 5.07, HBA 5, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): O=C(O)CCSc1cc(NS(=O)(=O)c2cccc3ccccc23)c2ccccc2c1O
InChIKey: STVMIXLVZWQSAA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 453.54, ALogP 5.07, HBA 5, HBD 3, PSA 103.7, QED 0.27
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: GKYKQIMOHSMRSO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 482.38, ALogP 4.59, HBA 5, HBD 2, PSA 92.7, QED 0.48
Compound (SMILES): COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1OC
InChIKey: OMKBCMGEXLSXCV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 496.4, ALogP 4.68, HBA 6, HBD 1, PSA 81.7, QED 0.38
Compound (SMILES): COc1c(SCC(N)=O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: VWBJOXVNNTZTNJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.39, ALogP 3.99, HBA 5, HBD 2, PSA 98.49, QED 0.5
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc12
InChIKey: LDKXKPXMNXCPOR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1c(SCC(=O)O)cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc12
InChIKey: GXBTYQWJRDTUMK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 479.58, ALogP 5.49, HBA 5, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COc1c(CCCCO)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: RLINZFLJHBERBO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.38, ALogP 4.73, HBA 4, HBD 2, PSA 75.63, QED 0.47
Compound (SMILES): CC(=O)Oc1c(SCC(=O)O)cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc12
InChIKey: CSDWYRAOWGFXHX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 26840 nM (pChEMBL 4.570000171661377)
Descriptors: MW 510.39, ALogP 4.51, HBA 6, HBD 2, PSA 109.77, QED 0.27
Compound (SMILES): COc1c(I)cc(C=O)c2ccccc12
InChIKey: YZBDTDDJLMKGKE-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Flu-BID/FAM-BID from His-tagged BCLX-L (1 to 209) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 312.11, ALogP 3.27, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): CN1CCC(c2cccc3cc(S(=O)(=O)c4ccccn4)cnc23)CC1
InChIKey: CNJLQPMEVJPMIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-R-O-DOI from human 5-HT2A receptor expressed in CHO-K1 cells by by liquid scintillation spectrometry
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 367.47, ALogP 3.27, HBA 5, HBD 0, PSA 63.16, QED 0.71
Compound (SMILES): CN1CCN(c2cccc3cc(S(=O)(=O)c4cccc(F)c4)cnc23)CC1
InChIKey: PXVJEDOZGDZJQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]-R-O-DOI from human 5-HT2A receptor expressed in CHO-K1 cells by by liquid scintillation spectrometry
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 385.46, ALogP 2.96, HBA 5, HBD 0, PSA 53.51, QED 0.69
Compound (SMILES): Cc1cccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)ccc2C(N)=O)n1
InChIKey: GTXJLJRDPSWJNY-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: SYK Assa: SYK kinase assay is a standard kinase assay adapted to a 96 well plate format. This assay is performed in 96-well format for IC50 determination with 8 samples which represented 10 half log dilutions and a 40 μL reaction volume. The assay measures the incorporation of radiolabeled 33P γATP into an N-terminally biotinylated peptide substrate, derived from naturally occurring phosphoacceptor consensus sequence (Biotin-11aa DY*E). Phosphorylated products were detected upon termination of reactions with EDTA and the addition of Streptavidin coated beads. Representative results are in Table II above.Assay plates: 96-well MultiScreen 0.65 um filter plates (Millipore Cat. No.: MADVNOB10) Streptavidin coated beads: Streptavidin Sepharose¿, suspension 5.0 mL, in 50 mM EDTA/PBS diluted (1:100), (Amersham, Cat. No.: 17-5113-01)Compounds: 10 mM in 100% dimethylsulfoxide (DMSO), final conc.: compound 0.003-100 uM in 10% DMSOEnzyme: SYK RPA purified, truncated construct of Spleen Tyrosine Kinase aa 360-635, stock solution 1 mg/mL, MW: 31.2 KDa, final conc.:0.0005 μM.Peptide 1: biotinylated peptide is derived from a naturally occurring phosphor-acceptor consensus sequence (Biotin-EPEGDYEEVLE), special order from QCB, stock solution 20 mM, final conc.: 5.0 μM.ATP: Adenosine-5′-triphosphate 20 mM, (ROCHE Cat. No.: 93202720), final concentration: 20 μMBuffer: HEPES: 2-Hydroxyethyl piperazine-2-ethanesulfonic acid (Sigma, Cat. No.: H-3375)final concentration: 50 mM HEPES pH7.5BSA: Bovine Serum Albumin Fraction V, fatty acid free (Roche Diagnostics GmbH, Cat. No. 9100221) diluted to a final concentration of 0.1%EDTA: EDTA stock solution 500 mM, (GIBCO, Cat. No.: 15575-038) final concentration: 0.1 mMDTT: 1,4-Dithiothreitol (Roche Diagnostics GmbH, Cat. No.: 197777), final conc.: 1 mMMgCl2×6H2O: MERCK, Cat. No.: 105833.1000, final concentration: 10 mMAssay Dilution Buffer (ADB): 50 mM HEPES, 0.1 mM EGTA, 0.1 mM Na Vanadate, 0.1 mM β-glycerophosphate, 10 mM MgCl2, 1 mM DTT, 0.1% BSA, pH 7.5Bead wash buffer: 10 g/L PBS (Phosphate buffered saline) with 2M NaCl+1% phosphoric acid.
Measurement: IC50 = 41.8 nM (pChEMBL 7.380000114440918)
Descriptors: MW 339.44, ALogP 2.91, HBA 5, HBD 4, PSA 106.06, QED 0.67
Compound (SMILES): c1cc2cn[nH]c2cc1-n1nnc2nc(Nc3ccn(C4CCOCC4)n3)ncc21
InChIKey: BWNLUTKKCVJOHI-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-elF2a as substrate preincubated with substrate for 20 mins measured after 90 mins by Lanthascreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.42, ALogP 2.38, HBA 10, HBD 2, PSA 124.25, QED 0.47
Compound (SMILES): O[C@H]1CC[C@H](n2ccc(Nc3ncc4c(nnn4-c4ccc(Cl)c(F)c4)n3)n2)CC1
InChIKey: JAXREJPFRREIOP-AULYBMBSSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-elF2a as substrate preincubated with substrate for 20 mins measured after 90 mins by Lanthascreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.86, ALogP 3.42, HBA 9, HBD 2, PSA 106.57, QED 0.51
Compound (SMILES): CCOc1ccc(-n2nnc3nc(Nc4ccn(CCCC5CCNCC5)n4)ncc32)cc1
InChIKey: NDPRRSMLHQJIAR-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-elF2a as substrate preincubated with substrate for 20 mins measured after 90 mins by Lanthascreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 447.55, ALogP 3.33, HBA 10, HBD 2, PSA 107.6, QED 0.4
Compound (SMILES): CCn1ccc(Nc2ncc3c(nnn3-c3ccc(C(C)(C)OCCO)cc3)n2)n1
InChIKey: XNAMZBCMLZQBIC-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2-mediated elF2alpha phosphorylation in human U2OS cells after 2 hrs by immunocytochemistry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 408.47, ALogP 2.41, HBA 10, HBD 2, PSA 115.8, QED 0.46
Compound (SMILES): Clc1cccc(COc2ccc(Br)cc2OC2CNC2)c1
InChIKey: PESCSIDMHOYAPM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 368.66, ALogP 4.03, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): Cc1nc(COc2ccc(Cl)cc2OC2CNC2)cs1
InChIKey: TXDVKDSWNUNCCI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 310.81, ALogP 3.03, HBA 5, HBD 1, PSA 43.38, QED 0.92
Compound (SMILES): FC(F)(COc1ccc(Cl)cc1OC1CNC1)c1ccccc1
InChIKey: GJKAUYNNNVUARP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 339.77, ALogP 3.86, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): C[C@@H](Oc1ccc(C(F)(F)F)cc1OC1CNC1)c1cccc(C(F)(F)F)c1
InChIKey: PQHWHHSAKLPIFS-LLVKDONJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 405.34, ALogP 5.21, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(c3c(Br)ccc(Cl)c3F)=CC1=O)c1cc-2ccn1
InChIKey: NFRBICAIEMTSJZ-QUGAMOGWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S-2302 as substrate at 25 degC after 20 to 180 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 655.95, ALogP 7.6, HBA 5, HBD 2, PSA 100.63, QED 0.28
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@@H](C)CCC[C@H](N1CCC(c3cccc(Cl)c3F)=CC1=O)c1ccnc-2c1
InChIKey: DEZNHCICTWBFEH-MYUZEXMDSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S-2302 as substrate at 25 degC after 20 to 180 mins
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.06, ALogP 6.83, HBA 5, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIKey: CXCGNTAXXPYSAK-QUGAMOGWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S-2302 as substrate at 37 degC after 20 to 180 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 593.03, ALogP 7.04, HBA 6, HBD 2, PSA 102.32, QED 0.25
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](n1ccc(-c3c(F)ccc(Cl)c3F)cc1=O)c1cc-2ccn1
InChIKey: GJQARFAKHMCMDU-VWLOTQADSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using S-2302 as substrate at 37 degC after 20 to 180 mins
Measurement: Ki = 2.39 nM (pChEMBL 8.619999885559082)
Descriptors: MW 579, ALogP 6.79, HBA 6, HBD 2, PSA 102.32, QED 0.26
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: DLAAWDHAKQNFFO-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 415.48, ALogP 1.03, HBA 6, HBD 3, PSA 128.28, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCC(N3CCCC3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: RHOGMKTXIBDMGC-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 94.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 468.58, ALogP 2.14, HBA 6, HBD 2, PSA 111.29, QED 0.57
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCN(C3COC3)CC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: QMIIKMRPKCEZIZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 456.53, ALogP 0.59, HBA 7, HBD 2, PSA 120.52, QED 0.56
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cnc2[nH]ncc2c1
InChIKey: OXEBVRZEANQWFA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzymatic Reaction Assay: The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The compound titrations were performed in a separate dilution plate by serially diluting the compounds in DMSO to make a 100× stock. Buffer A (89 μL) containing 33 nM of NAMPT protein was added to 1 μL of 100× compound plate containing controls (e.g. DMSO or blank). The compound and enzyme mixture was incubated for 15 min at rt, then 10 μL of 10× substrate and co-factors in Buffer A were added to the test well to make a final concentration of 1 μM NAM, 100 μM 5-Phospho-D-ribose 1-diphosphate (PRPP), and 2.5 mM Adenosine 5′-triphosphate (ATP). The reaction was allowed to proceed for 30 min at rt, then was quenched with the addition of 11 μL of a solution of formic acid and L-Cystathionine to make a final concentration of 1% formic acid and 10 μM L-Cystathionine. Background and signal strength was determined by addition (or non-addition) of a serial dilution of NMN to a pre-quenched enzyme and cofactor mix.
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.45, ALogP 0.91, HBA 6, HBD 2, PSA 117.28, QED 0.66
Compound (SMILES): O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1
InChIKey: LKBHAGGICJWHQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Reversible inhibition of CYP2C9 in human liver microsomes using (S)-warfarin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 460.44, ALogP 3.74, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc(O)cc1
InChIKey: KYAPKYXQCLBRIU-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using benzylamine as substrate after 30 mins by Amplex red based spectrophotometric analysis
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc(-c2ccccc2)cc1
InChIKey: CHBRWBFWESIPKH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in cell membranes by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 308.33, ALogP 4.53, HBA 3, HBD 1, PSA 59.67, QED 0.75
Compound (SMILES): O=C(c1cc(-n2ccc3ccccc32)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: OLFHSOXJKHUDGA-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.41, ALogP 4.2, HBA 4, HBD 2, PSA 65.7, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1
InChIKey: NFTMKHWBOINJGM-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHOK1 cells co-expressing CRE-luciferase after 6 hrs by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 448.56, ALogP 3.43, HBA 10, HBD 0, PSA 94.74, QED 0.42
Compound (SMILES): CCOC(=O)C(Cc1c(F)cccc1Cl)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: INWVFZRLLMCXOO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at mouse GPR119 overexpressed in CHO cells assessed as stimulation of cAMP production by HTRF assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 458.32, ALogP 5.73, HBA 5, HBD 0, PSA 56.49, QED 0.35
Compound (SMILES): CCOC(=O)[C@](C)(Cc1ccccc1)c1ccnc2c(-c3ccc(Cl)cc3)cnn12
InChIKey: UPYCDEKRPGYCAF-XMMPIXPASA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQP3
Assay: Agonist activity at GPR119 in mouse GLUTag cells assessed as stimulation of GLP1 secretion by CRE-luciferase reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 419.91, ALogP 5.11, HBA 5, HBD 0, PSA 56.49, QED 0.41