lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccccc1F)C1CC=CC21
InChIKey: HNGWMZYTSLWJBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=c1[nH]nc2cc(O)c3ccccc3n12
InChIKey: NHKUKSTVJZJQQE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 201.19, ALogP 0.88, HBA 4, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1
InChIKey: KMQRGCIZIBYBOR-ZROIWOOFSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 368.35, ALogP 2.16, HBA 6, HBD 3, PSA 116.17, QED 0.43
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)/C=C/c3ccco3)cc2)o1
InChIKey: VLUHYRKEKGRRKC-PKNBQFBNSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.32, ALogP 4.5, HBA 3, HBD 1, PSA 55.38, QED 0.72
Compound (SMILES): Cn1cncc1[C@@](C)(O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc21
InChIKey: BAHABGBETCGAQD-WNJJXGMVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of FTase (unknown origin) assessed as transfer of [H3]farnesyl from [H3]farnesyl pyrophosphate to trichloroacetic acid-precipitable HaRas-CVLS
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 536.08, ALogP 4.87, HBA 7, HBD 1, PSA 83.72, QED 0.51
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of human alpha4beta1 integrin expressed in human Jurkat cells assessed as inhibition of cell adhesion to VCAM-1
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3nc4cncc(/C=C/c5ccccc5)n4c3c2)cc1
InChIKey: KYRYNOGFQDOUCA-YRNVUSSQSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.45, ALogP 5.73, HBA 4, HBD 0, PSA 39.42, QED 0.4
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclinD1 (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: VADOZMZXXRBXNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/cyclinD1 (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 429.53, ALogP 3.27, HBA 8, HBD 1, PSA 90.08, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIKey: GXRUWXQJEVKSSC-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 678.75, ALogP 10.2, HBA 4, HBD 4, PSA 131.96, QED 0.12
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIKey: VXYQVSHWFNVJAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIKey: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.7, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)o1
InChIKey: XGFCWODMRSKYBM-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.4, ALogP 3.4, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccccc1F)C1CC=CC21
InChIKey: HNGWMZYTSLWJBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): Cl.O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1c2
InChIKey: HTGQYRRHOSKREA-NLWFPOLBSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 receptor (unknown origin) assessed as inhibition of interaction with biotinylated collagen type-1 after 3 hrs by solid phase ELISA-type assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 361.79, ALogP 1.91, HBA 5, HBD 2, PSA 93.45, QED 0.76
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)C2)cc1
InChIKey: CAACSNUDGOKSHH-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)c3c(Cl)cccc3Cl)C2)cc1
InChIKey: VGFHYHXWGFFJRM-CPJSRVTESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 640.52, ALogP 4.68, HBA 5, HBD 5, PSA 156.94, QED 0.22
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)C[C@H](NC(=O)Cc3ccccc3)C(=O)O)C2)cc1
InChIKey: BRGYYPBOMLRWHG-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)[C@H]2CCN(C(=O)[C@H](CC(=O)O)NC(=O)Cc3ccccc3)C2)cc1
InChIKey: HAQDQKGZJSHMBY-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 585.66, ALogP 3.31, HBA 5, HBD 5, PSA 156.94, QED 0.23
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CC[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)OCc3ccccc3)C2)cc1
InChIKey: USLFDYQLABGSQH-IGKIAQTJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of [125I]-FN from human alpha4beta1 integrin expressed in human Jurkat cells by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 586.65, ALogP 3.73, HBA 6, HBD 4, PSA 154.14, QED 0.25
Compound (SMILES): Brc1ccc2nc3cc(Nc4ccccc4)ncn3c2c1
InChIKey: NXOVFROFMLIDMP-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 339.2, ALogP 4.39, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Clc1cncc2nc3ccc(Br)cc3n12
InChIKey: UAWTVJRTWPWHGR-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.53, ALogP 3.3, HBA 3, HBD 0, PSA 30.19, QED 0.63
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc5cncc(-c6ccc(N7CCN(C)CC7)cc6)n5c4c3)cc2)CC1
InChIKey: KQFFSSYWPVJGFN-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 517.68, ALogP 4.72, HBA 7, HBD 0, PSA 43.15, QED 0.34
Compound (SMILES): O=C(Nc1cc(CN[C@H]2Cc3ccc(Cl)cc3C2)[nH]n1)Nc1cccc2c1C1CCCN1C2=O
InChIKey: CGHADMRBCNGDHX-PBVYKCSPSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 476.97, ALogP 4.25, HBA 4, HBD 4, PSA 102.15, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1
InChIKey: SEDLGOVEDWWLEJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP 5.45, HBA 5, HBD 3, PSA 121.02, QED 0.26
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1c1ccc(O)cc1
InChIKey: YZVUEWHNJVXMMY-ZSOIEALJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.4, ALogP 3.21, HBA 6, HBD 3, PSA 81, QED 0.44
Compound (SMILES): O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccco2)cc1
InChIKey: AFQFTGMILSTZMM-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 362.34, ALogP 4.34, HBA 5, HBD 1, PSA 102.45, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cells assessed as inhibition of denatured pig heart MDH refolding by measuring reduction in NADH production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of denatured rhodanese refolding by measuring reduction in thiocyanate production incubated for 60 mins by micro plate reader analysis
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(Cl)c(OC)c2)c1
InChIKey: MKOCYGRBOOMZRC-POURPWNDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 666.2, ALogP 6.36, HBA 9, HBD 3, PSA 152.95, QED 0.19
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc(F)c(OC)c2)c1
InChIKey: WSWLNCYNHPZNDC-POURPWNDSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(C)ccc2F)c1
InChIKey: CPUCIMPQRLOYAI-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 633.75, ALogP 6.14, HBA 8, HBD 3, PSA 143.72, QED 0.21
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cc(OC)ccc2F)c1
InChIKey: HFAMCQHCIOJEHJ-PQHLKRTFSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 649.75, ALogP 5.84, HBA 9, HBD 3, PSA 152.95, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c(F)cc1F
InChIKey: NCGLPEWWAUOCIF-GRKNLSHJSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 681.76, ALogP 6.37, HBA 9, HBD 3, PSA 152.95, QED 0.17
Compound (SMILES): CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1
InChIKey: VIWQTROPFTYIQX-BVRKHOPBSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 663.77, ALogP 6.23, HBA 9, HBD 3, PSA 152.95, QED 0.18
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cccc(N(C)C(C)=O)c2)ccc1OC(C)C
InChIKey: LCUIJLFLRNXHCD-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 118.81, QED 0.23
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C2CC2)ccc1OC(C)C
InChIKey: BHTMZVVHJAAYBC-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 588.73, ALogP 5.41, HBA 8, HBD 3, PSA 132.64, QED 0.2
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)C(C)C)ccc1OC(C)C
InChIKey: QHJUWQXHNUKLAP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.75, ALogP 5.65, HBA 8, HBD 3, PSA 132.64, QED 0.19
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2ccccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: ZTNZCYHAMGCHNM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.72, ALogP 5.27, HBA 8, HBD 3, PSA 132.64, QED 0.21
Compound (SMILES): CCOc1cc(C(Nc2ccc3c(N)nccc3c2)C(=O)NCc2cc(NC(C)=O)ccc2S(=O)(=O)CC)ccc1OC(C)C
InChIKey: UEBHRGVBTPKUQT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 633.77, ALogP 5.22, HBA 9, HBD 4, PSA 161.74, QED 0.15
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
InChIKey: AANRJYFZAKVMPG-XRKRLSELSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 601.73, ALogP 5.69, HBA 8, HBD 3, PSA 143.72, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2cccc(OC(F)F)c2)c1
InChIKey: LVKNSMJYNKDZKL-XRKRLSELSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P08709
Assay: Binding affinity to human full length tissue factor/F7a using S-2288 as substrate preincubated for 15 mins followed by enzyme addition measured up to 60 mins by spectrophotometric analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 667.74, ALogP 6.3, HBA 9, HBD 3, PSA 152.95, QED 0.18