lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: LFMAIWOVKYCOOZ-INIZCTEOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 460.59, ALogP 5.12, HBA 9, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at human integrin alphaVbeta1 expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 (unknown origin) expressed in human A549 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIKey: ZHKXSTJFXIMBBI-DENIHFKCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FOVUVYKDWJUHPC-UHFFFAOYSA-N
Target: D(2) dopamine receptor/Metabotropic glutamate receptor 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2 receptor /mGluR5a (unknown origin) expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition by GloSensor-based assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 958.33, ALogP 9.34, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1
InChIKey: QHUBDROWGBQYIY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant full length human N-terminal His6-tagged PI3K p110beta/p85alpha expressed in baculovirus infected Sf21 cells using lipid substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 407.43, ALogP 4.92, HBA 5, HBD 1, PSA 77.13, QED 0.43
Compound (SMILES): Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: DHKPZDWVBJIRBP-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1cnn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c1
InChIKey: GPLYJCNNOWRSTC-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(C2CC2)cc(N2CCOCC2)c1
InChIKey: OGWLKQKCWNAXLA-AJTFRIOCSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.7, ALogP 4.67, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1
InChIKey: LXKNMILYYJXXKE-PXDATVDWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.65, ALogP 4.96, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Antagonist activity at human integrin alphaVbeta6 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1
InChIKey: NBCVGOXDQJIDNF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.54, ALogP 4.12, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIKey: ZHKXSTJFXIMBBI-DENIHFKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): CCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OMONHEJVJYRTAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.59, ALogP 5.04, HBA 9, HBD 2, PSA 102.67, QED 0.4
Compound (SMILES): Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: DHKPZDWVBJIRBP-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): Cc1cnn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c1
InChIKey: GPLYJCNNOWRSTC-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(C2CC2)cc(N2CCOCC2)c1
InChIKey: OGWLKQKCWNAXLA-AJTFRIOCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.7, ALogP 4.67, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1
InChIKey: VHRZLROQUWIXSC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.52, ALogP 3.87, HBA 9, HBD 1, PSA 93.88, QED 0.49
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1
InChIKey: GYMNTUPVOUZTAY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.53, ALogP 3.62, HBA 10, HBD 1, PSA 117.67, QED 0.46
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1
InChIKey: LXKNMILYYJXXKE-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.65, ALogP 4.96, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: LFMAIWOVKYCOOZ-INIZCTEOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.59, ALogP 5.12, HBA 9, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O43741
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: ZHLFBWBIXCAZOI-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.42, ALogP 3.82, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta5 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to human vitronectin incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: CQZPSNRJVCQSPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor/Metabotropic glutamate receptor 5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human dopamine D2 receptor /mGluR5a (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 892.18, ALogP 7.39, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: DHKPZDWVBJIRBP-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(C2CC2)cc(N2CCOCC2)c1
InChIKey: OGWLKQKCWNAXLA-AJTFRIOCSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 518.7, ALogP 4.67, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): CC(C)n1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: QRULFZAODSXOSD-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.37, HBA 4, HBD 2, PSA 78.33, QED 0.41
Compound (SMILES): Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1
InChIKey: LXKNMILYYJXXKE-PXDATVDWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 487.65, ALogP 4.96, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 209.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Binding affinity to alphaVbeta6 (unknown origin) by radioligand binding assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta8 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: DBSMLQTUDJVICQ-CJODITQLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Displacement of fluorophore-labeled RIOK1 from human PRMT5/WDR77 hetero octameric complex expressed in Sf9 cells by competition fluorescence polarization (FP) assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta5 expressed in human K562 cells assessed as reduction in cell adhesion to vitronectin after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of integrin alphavbeta6 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(C2CCOC2)c1
InChIKey: AVGZVNRRKZUYJJ-CLIADVIRSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.62, ALogP 4.46, HBA 5, HBD 2, PSA 74.69, QED 0.57
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alphavbeta1 (unknown origin) by radioligand binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: DBSMLQTUDJVICQ-CJODITQLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Binding affinity to Full-length human PRMT5/human MEP50 assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd < 0.63 nM (pChEMBL 9.201000213623047)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta1gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13131
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha1beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma1 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54646
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 197.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 112.9 nM (pChEMBL 6.949999809265137)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMP-activated protein kinase (AMPK) alpha-1/beta-1/gamma-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y478
Assay: Binding affinity to Bap-tagged human AMPKalpha1beta1gamma1 expressed in Escherichia coli BL21 cells by SPR analysis
Measurement: Kd = 209.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(-c4ccc(C#N)cc4)cs3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: OBDMAWVHMGFEPB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): Cn1c(C(=O)NC(CCO)c2ccccc2)cc2cc(Cl)ccc21
InChIKey: VQWDPFZEZUXALX-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.69, HBA 3, HBD 2, PSA 54.26, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)Cn2ccc(N)nc2=O)cc1
InChIKey: RGKVIXLDULVURB-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 9.04 nM (pChEMBL 8.039999961853027)
Descriptors: MW 557.67, ALogP 1.27, HBA 9, HBD 3, PSA 156.85, QED 0.28
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(C[S@](C)(=N)=O)ccn2)ncc1F
InChIKey: YZCUMZWULWOUMD-MUUNZHRXSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Competitive reversible inhibition of recombinant full-length His-tagged human CDK9/cyclin T expressed in baculovirus infected insect cells using biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed b substrate addition measured after 25 mins in presence of low ATP by TR-FRET analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 404.44, ALogP 4.35, HBA 6, HBD 2, PSA 87.96, QED 0.64