lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HKDXJEFLHNGSRY-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC
InChIKey: OMLDMGPCWMBPAN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 313.79, ALogP 1.04, HBA 5, HBD 3, PSA 85.61, QED 0.72
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@H]2CCCC[C@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-ZSKASMGYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3ccccc3)C(=O)C(C)(C)C)cc1C2
InChIKey: CRXOAPVFOGTLOS-SANMLTNESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 462.55, ALogP 2.72, HBA 4, HBD 2, PSA 98.82, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(CN)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: AJQCGECQIDFIDE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 491.49, ALogP 5.54, HBA 6, HBD 3, PSA 120.69, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(O)cc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: HITMUBIYWGPIML-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 478.45, ALogP 5.78, HBA 6, HBD 3, PSA 114.9, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)O)c(Oc2nc(Oc3cc(N)cc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: QBCOMEKKPNBIQB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 589.64, ALogP 5.8, HBA 8, HBD 3, PSA 127.17, QED 0.21
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(F)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: MTTYNNZFOQAXKJ-SANMLTNESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 498.53, ALogP 3, HBA 4, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): CNc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: AZHDSUBGWFZIMX-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 520.54, ALogP 5.88, HBA 7, HBD 3, PSA 109.94, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccccc3)cc2N)cc1
InChIKey: FQICFDBMQBCJDT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 373.39, ALogP 1.93, HBA 8, HBD 1, PSA 113.51, QED 0.68
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(F)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: APDYHSALSWFQFE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.54, ALogP 2.86, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(F)cc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: XULYBQSTNDQXHG-SANMLTNESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 514.99, ALogP 3.51, HBA 4, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIKey: WFXPSBJCVHWABK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 462.45, ALogP 6.08, HBA 5, HBD 2, PSA 94.67, QED 0.35
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-UBMARQKXSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3ccc(F)cc3)C(=O)C(C)(C)C)cc1C2
InChIKey: ZXDVAQKOPNOMPN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 480.54, ALogP 2.86, HBA 4, HBD 2, PSA 98.82, QED 0.64
Compound (SMILES): CC(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c1
InChIKey: BAURQNHXTWBIAA-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.51, ALogP 6.89, HBA 5, HBD 2, PSA 94.67, QED 0.28
Compound (SMILES): Cc1cc(OC(=O)c2ccccc2)n(CCC#N)n1
InChIKey: GUZMAFFEUZOWIP-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: PUBCHEM_BIOASSAY: Complement C1s ELISA. (Class of assay: confirmatory) [Related pubchem assays: 538, 787 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.28, ALogP 2.32, HBA 5, HBD 0, PSA 67.91, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(C[C@@H]2CCCC[C@@]2(O)c2cccc(O)c2)C[C@H]1OC
InChIKey: SOEFWQWHKHCTLH-YUXJLSHCSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 518.05, ALogP 3.53, HBA 7, HBD 4, PSA 117.28, QED 0.41
Compound (SMILES): CN1C(=O)NC(=O)C12Cc1ccc(NC(=O)CN(Cc3cccc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: IBIHYZWSUPCASV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 497, ALogP 3.37, HBA 4, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): Cc1cccc(CN(CC(=O)Nc2ccc3c(c2)CC2(C3)C(=O)NC(=O)N2C)C(=O)C(C)(C)C)c1
InChIKey: MFSKXJKTBJSIFM-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 476.58, ALogP 3.03, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cc(Cl)cc(Cl)c3)C(=O)C(C)(C)C)cc1C2
InChIKey: YGEIGJIGEZGYQV-SANMLTNESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.44, ALogP 4.03, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N(C)C)c2F)c1
InChIKey: CJHGABDCRZMJQV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.56, ALogP 5.9, HBA 7, HBD 2, PSA 101.15, QED 0.27
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCOCC3)c2F)c1
InChIKey: LLWGJNVDAOETRN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 576.6, ALogP 5.67, HBA 8, HBD 2, PSA 110.38, QED 0.26
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCNCC3)c2F)c1
InChIKey: VIWAMLXNVNUQII-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 575.62, ALogP 5.24, HBA 8, HBD 3, PSA 113.18, QED 0.25
Compound (SMILES): CN(C)CCN(C)c1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(N(C)C)ccc2C(=O)O)c1F
InChIKey: UYOZPCXLATVAGV-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 591.66, ALogP 5.83, HBA 8, HBD 2, PSA 104.39, QED 0.21
Compound (SMILES): CN(C)c1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(N3CCC(N(C)C)C3)c2F)c1
InChIKey: WIFBOPRNBMRLLS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 603.67, ALogP 5.97, HBA 8, HBD 2, PSA 104.39, QED 0.23
Compound (SMILES): NCc1cccc(-c2cccc(Oc3nc(Oc4ccccc4C(=O)O)c(F)cc3F)c2)c1
InChIKey: WPRNQUHXHQVUKI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of tPA
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.43, ALogP 5.77, HBA 5, HBD 2, PSA 94.67, QED 0.37
Compound (SMILES): COc1cccc([C@@]2(O)CCCC[C@@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-JQKXIHIISA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): C[C@@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: OXLJPUYTPSHXLV-SOKVYYICSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.58, ALogP 3.28, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): C[C@H](c1ccccc1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: OXLJPUYTPSHXLV-CRYYWNKWSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 476.58, ALogP 3.28, HBA 4, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccccc2)n(-c2ccccc2)n1
InChIKey: USIZHCMJRHPTGY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.33, ALogP 3.43, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): C[C@H](c1cc(F)cc(F)c1)N(CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)NC(=O)N1C)C(=O)C(C)(C)C
InChIKey: FANGZAFTWQLKPE-RXAIFQJESA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: Displacement of [125I]adrenomedullin from human cloned AM2 receptor expressed in B6 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 512.56, ALogP 3.56, HBA 4, HBD 2, PSA 98.82, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc(NC(=O)Cc4cccc5ccccc45)c3)C2)n1
InChIKey: WESLFWSZUGLONY-OYRHEFFESA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 alpha Activity Measured in Biochemical System Using Microfluidics - 2046-11_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.52, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.47
Compound (SMILES): COc1cccc([C@]2(O)CCCC[C@H]2CN2CC[C@@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@@H](OC)C2)c1
InChIKey: POJMJIIKSJRQPV-QZOFJNMOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR-113808 from human recombinant 5-HT4 receptor
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 532.08, ALogP 3.84, HBA 7, HBD 3, PSA 106.28, QED 0.44
Compound (SMILES): CC1(C)CC[C@@H](c2c(F)cccc2F)N(CC(=O)Nc2ccc3c(c2)C[C@]2(C3)C(=O)Nc3ncccc32)C1=O
InChIKey: UWBXRAVIBQMGMK-JHOBJCJYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 530.58, ALogP 4.68, HBA 4, HBD 2, PSA 91.4, QED 0.51
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1
InChIKey: GTEXBOVBADJOQH-FWEMWIAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.27, ALogP 2.27, HBA 5, HBD 0, PSA 53.99, QED 0.79
Compound (SMILES): CCC(=O)CCCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HECBRMPKGMWNPZ-ZHBFVTLJSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 585.77, ALogP 2.61, HBA 6, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNC4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: QZIHHXYMIRLTTO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 475.6, ALogP 7.32, HBA 5, HBD 3, PSA 89.67, QED 0.24
Compound (SMILES): C[C@@H](COc1ccccc1Cl)n1nc(N2CCNCC2)ccc1=O
InChIKey: CANDRMATFQVMGD-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 348.83, ALogP 1.95, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3ccccc3s2)ccc2[nH]ccc12
InChIKey: ASDRIDGWWRNUHE-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 380.48, ALogP 6.37, HBA 4, HBD 2, PSA 64.5, QED 0.38
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: ATTAVUMAVKBGLW-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 461.57, ALogP 6.89, HBA 5, HBD 2, PSA 80.88, QED 0.3
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN(C)C)ccc3o2)ccc2[nH]ccc12
InChIKey: SPKAGPPMKYJUPF-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.5, ALogP 5.96, HBA 5, HBD 2, PSA 80.88, QED 0.37
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCO)ccc3o2)ccc2[nH]ccc12
InChIKey: HOTMBRBDTHIOMH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 437.5, ALogP 4.98, HBA 6, HBD 4, PSA 109.9, QED 0.27
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCCCO)ccc3o2)ccc2[nH]ccc12
InChIKey: IWPNPNGPAZFVCZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.53, ALogP 5.37, HBA 6, HBD 4, PSA 109.9, QED 0.24
Compound (SMILES): CCC(=O)CCSC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KTKIVEVHKYCBPT-IYNDAXALSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 571.74, ALogP 2.22, HBA 6, HBD 5, PSA 149.26, QED 0.28
Compound (SMILES): CCN(CC)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: OXXWFUQKMJSKBO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human CXCR2 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.39, ALogP 1.1, HBA 7, HBD 3, PSA 101.98, QED 0.39
Compound (SMILES): Cc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: QRXNBBOOEBZCMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta by TR-FRET assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 306.39, ALogP 1.25, HBA 6, HBD 3, PSA 105.47, QED 0.77
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: USYSUTGHQKSLCI-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.54, ALogP 6.5, HBA 5, HBD 2, PSA 80.88, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCOCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: GTWLYEVXNCSGBU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.54, ALogP 5.73, HBA 6, HBD 2, PSA 90.11, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CNCC(O)CO)ccc3o2)ccc2[nH]ccc12
InChIKey: XYKVGXVSUAFNLB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.53, ALogP 4.34, HBA 7, HBD 5, PSA 130.13, QED 0.23
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: HBPIRFOTRWYEMS-DBXVSBKESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 559.69, ALogP 1.33, HBA 6, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): Clc1ccccc1CCOc1cncc(N2CCNCC2)n1
InChIKey: SJCOZNMAFPWOOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 318.81, ALogP 2.16, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CCN1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1
InChIKey: GXRHJQDLOAPBIK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 490.61, ALogP 6.04, HBA 6, HBD 2, PSA 84.12, QED 0.3
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1Cl
InChIKey: ULTUTYRTZUGKHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 334.81, ALogP 1.39, HBA 6, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): Cc1ccc2c(N)c(C(N)=O)sc2n1
InChIKey: PMCZITMCECKPEM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 (unknown origin) using cofilin-2 as substrate after 60 mins by Kinase-Glo assay
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 207.26, ALogP 1.29, HBA 4, HBD 2, PSA 82, QED 0.74
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(C)=O
InChIKey: NPEJHDQUNGKNRD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 360.37, ALogP 0.63, HBA 7, HBD 3, PSA 119.05, QED 0.39
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccc1
InChIKey: ZEKJNLVRFKSDCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.43, ALogP 2.29, HBA 7, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(F)cc1
InChIKey: SWKDNWUHHADZQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 412.42, ALogP 2.43, HBA 7, HBD 3, PSA 101.98, QED 0.31
Compound (SMILES): COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@@H](CO)[C@@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O
InChIKey: GWDZRGQRNHELQM-VEKSOEEBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 catalytic domain (86 to 413 residues) (unknown origin) using [3H]-cAMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 552.57, ALogP 0.5, HBA 12, HBD 6, PSA 176.76, QED 0.25
Compound (SMILES): CCCc1cc(N2CCCC(O)C2)nc2sc(C(N)=O)c(N)c12
InChIKey: AQTGJJPOCBCGFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of Btk
Measurement: IC50 > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): CCCc1cc(N2CCC(O)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: FTSQTLCAVRPYJK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.45, ALogP 1.89, HBA 6, HBD 3, PSA 105.47, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCCCC4)ccc3s2)ccc2[nH]ccc12
InChIKey: ZDISSWUDAVTQSK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 477.64, ALogP 7.35, HBA 5, HBD 2, PSA 67.74, QED 0.28
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(CCN(C)C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: HDYPWSDXJZTYPP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 533.68, ALogP 5.58, HBA 7, HBD 2, PSA 87.36, QED 0.27
Compound (SMILES): CCCc1cc(N2CCNCC2)nc2sc(C(N)=O)c(N)c12
InChIKey: MNHPQFWACBMBQT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.43, ALogP 1.34, HBA 6, HBD 3, PSA 97.27, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(S(C)(=O)=O)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: WUWJDRGPTHRZQB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 540.65, ALogP 4.98, HBA 7, HBD 2, PSA 118.26, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(c5ccccn5)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: FAQJIZKBJRQPIA-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 539.64, ALogP 6.62, HBA 7, HBD 2, PSA 97.01, QED 0.25
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCNCC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DHUPFOOXPODTRC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 462.56, ALogP 5.31, HBA 6, HBD 3, PSA 92.91, QED 0.33
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CSCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: CQGIRPBSYFNUPL-OQRYQMPQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.66, ALogP 0.94, HBA 6, HBD 6, PSA 169.49, QED 0.29
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CC[N+](C)([O-])CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: KXRUTZLUYFIXDZ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 492.58, ALogP 5.66, HBA 6, HBD 2, PSA 103.94, QED 0.24
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(OC)cc1
InChIKey: ZIJBOXGHIXDHNU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 424.46, ALogP 2.3, HBA 8, HBD 3, PSA 111.21, QED 0.29
Compound (SMILES): C[C@@H]1CNCCN1c1ccc(=O)n(CCOc2ccccc2Cl)n1
InChIKey: PVDXSFFUEIMKOU-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 348.83, ALogP 1.77, HBA 6, HBD 1, PSA 59.39, QED 0.89
Compound (SMILES): O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1C(F)(F)F
InChIKey: HKGGAOLOQBKMKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in Swiss mouse 3T3 cells assessed as induction of calcium mobilization by FLIPR assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 368.36, ALogP 1.75, HBA 6, HBD 1, PSA 59.39, QED 0.87
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccccn1
InChIKey: NTNRTNFIIMITSQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 395.42, ALogP 1.68, HBA 8, HBD 3, PSA 114.87, QED 0.31
Compound (SMILES): CCCc1cc(N2CCC(N)CC2)nc2sc(C(N)=O)c(N)c12
InChIKey: YMUVNLHJBBMIFJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 333.46, ALogP 1.86, HBA 6, HBD 3, PSA 111.26, QED 0.79
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3o2)ccc2[nH]ccc12
InChIKey: DZIUPOCVDSYPSY-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon by IMAP fluorescence polarization technology
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.58, ALogP 5.65, HBA 6, HBD 2, PSA 84.12, QED 0.34
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: VSHFAZBXGXHGQO-BTDFZRAWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using AMC-K(Ac)GL as substrate by fluorescence based assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 570.69, ALogP 1.58, HBA 6, HBD 7, PSA 181.52, QED 0.13
Compound (SMILES): CCN(Cc1ccc(F)cc1)Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: PEUJGVAASXDDNE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 426.45, ALogP 2.42, HBA 7, HBD 3, PSA 101.98, QED 0.29
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: BLVLSEPOIOLKDB-BTDFZRAWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 555.68, ALogP 2.15, HBA 5, HBD 6, PSA 169.49, QED 0.25
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: UQIBYWVWCZGXRK-FUTPGTCUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 566.7, ALogP 2.83, HBA 5, HBD 5, PSA 153.7, QED 0.28
Compound (SMILES): CC(=O)NCCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DQIMPFMQPBIJFZ-MCEBTLFFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 679.86, ALogP 3.5, HBA 6, HBD 6, PSA 182.8, QED 0.15
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: VGLDOTYMNLKSIR-AKQLPAHTSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 715.85, ALogP 4.73, HBA 5, HBD 6, PSA 169.49, QED 0.1
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: WEUKJQCIVIFTNN-MCEBTLFFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 642.8, ALogP 4.05, HBA 5, HBD 5, PSA 153.7, QED 0.19
Compound (SMILES): CC1(C)NC(=O)C[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: XWFVREBOAYEGTM-JOYXZSCHSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 653.78, ALogP 3.89, HBA 5, HBD 6, PSA 169.49, QED 0.14
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2-c2cc3cc(CN4CCN(C)CC4)ccc3s2)ccc2[nH]ccc12
InChIKey: MKCCHIFQLCHEBR-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta by IMAP fluorescence polarization technology
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 492.65, ALogP 6.12, HBA 6, HBD 2, PSA 70.98, QED 0.31
Compound (SMILES): CCN(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)C(=O)c1ccc(F)cc1
InChIKey: OBZIWGKHLUPWCT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Displacement of [125I]IL-8 from human CXCR1 expressed in mouse BaF3 cells by liquid scintillation counting
Measurement: Ki > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 440.43, ALogP 2.06, HBA 7, HBD 3, PSA 119.05, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N(CC(F)(F)F)C3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: JTHRYJJUORFXHX-UIUQJESISA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA4 in human whole blood
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 767.61, ALogP 4.87, HBA 8, HBD 3, PSA 172.8, QED 0.23
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: ZVYKWIXTSCOLQS-NYMACZPPSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 671.56, ALogP 3.16, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: MZPKCSOECXTYLC-ICTDUYRTSA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 685.59, ALogP 3.55, HBA 8, HBD 3, PSA 172.8, QED 0.29
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCCC3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: AEAYDNFPSLYSOA-UIUQJESISA-N
Target: Integrin alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P13612
Assay: Inhibition of human VLA4 in presence of 90% human plasma
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 699.62, ALogP 3.94, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): N#Cc1cccc(S(=O)(=O)N2C[C@H](N3CCCC(F)(F)C3)C[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c1
InChIKey: QPHITNQZXAUFEI-ICTDUYRTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA4 in human whole blood
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 735.6, ALogP 4.19, HBA 8, HBD 3, PSA 172.8, QED 0.28
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O
InChIKey: JZYWSTGTBRHGTL-BIXXXADNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D using MCA-KPILFFRLK(Dnp)-D-R-NH2 as substrate incubated for 10 to 15 mins prior to substrate addition measured every 5 min for 2 hrs by fluorometry
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1174.44
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: ICOVQVRWYNMTQP-UXVOKYIZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13443
Assay: Inhibition of ADAM9
Measurement: IC50 = 85500 nM (pChEMBL 4.070000171661377)
Descriptors: MW 1188.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: CRTPOZWNLFMWPB-YQGVOMCUSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: IC50 = 42.9 nM (pChEMBL 7.369999885559082)
Descriptors: MW 987.25, ALogP 1.18, HBA 12, HBD 7, PSA 287.18, QED 0.06
Compound (SMILES): Cc1nc(C(F)(F)F)ccc1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3n2C)c1
InChIKey: BXBCTGXZEZPKJI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 444.84, ALogP 5.87, HBA 4, HBD 1, PSA 59.81, QED 0.43
Compound (SMILES): COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1
InChIKey: XEAQIWGXBXCYFX-GUOLPTJISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 230.26, ALogP 2.55, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c2c(N)c(C(N)=O)sc2n1
InChIKey: QFQITODAWFGKDR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of Flag epitope-tagged IKK-beta preincubated for 5 mins by scintillation proximity assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.8, ALogP 3.61, HBA 4, HBD 2, PSA 82, QED 0.76
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RIIWGLKYAIUMGL-LQMNMMRTSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 after 30 mins by fluorimetric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 567.73, ALogP 3.05, HBA 5, HBD 5, PSA 149.26, QED 0.26
Compound (SMILES): CC(C)C[C@H]1CC(=O)NC(C)(C)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: PFENCIHWAXWJGC-RNXOBYDBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 580.73, ALogP 3.22, HBA 5, HBD 5, PSA 153.7, QED 0.27
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: LEWXBXMXEGUQKN-MKKRQWMVSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 680.89, ALogP 3.73, HBA 6, HBD 6, PSA 178.36, QED 0.14
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)CC)NC1=O
InChIKey: ANMUPVFDIZCWEB-KIHNNLCDSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 679.9, ALogP 4.96, HBA 6, HBD 5, PSA 166.33, QED 0.14
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: MAUHIMNCPWDQKJ-VNNZRSTGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 651.81, ALogP 2.07, HBA 6, HBD 8, PSA 215.6, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](CO)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: VKJMMIZSIGSBNE-VZVHPENPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 625.73, ALogP 0.02, HBA 7, HBD 9, PSA 235.83, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: BXWCZIKNTJLQFL-LKZKAFSPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 701.83, ALogP 1.97, HBA 7, HBD 9, PSA 235.83, QED 0.07
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: OYYPQADPXQGLIL-UYDQTSAYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 715.85, ALogP 3.02, HBA 7, HBD 7, PSA 203.03, QED 0.12
Compound (SMILES): O=C(O)CCCCC[C@@H]1NC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: SIZHTDBLXAPBAY-DFZCOPKLSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 782.76, ALogP 4.65, HBA 6, HBD 6, PSA 173.93, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: DTXHCWHOFIVYHH-VMXMFDLUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 619.68, ALogP -0.95, HBA 8, HBD 10, PSA 273.13, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)C[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCCC(=O)NO)NC1=O
InChIKey: CGGSYGIUDPYWMV-VMXMFDLUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 634.69, ALogP -1.53, HBA 9, HBD 11, PSA 285.16, QED 0.04
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: YPXXHURYIWPWFC-MKKRQWMVSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 643.83, ALogP 4.27, HBA 5, HBD 5, PSA 149.26, QED 0.18
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCCC(=O)NO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
InChIKey: ADVAWAGNRHNMPQ-ABYARXGNSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of HDAC3-NCoR2 in human HeLa cells nuclear extract using Fluor-de-Lys as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 646.79, ALogP 2.8, HBA 6, HBD 7, PSA 181.52, QED 0.09
Compound (SMILES): CC(C)C[C@H]1CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCCC(=O)O)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1
InChIKey: SFRKIIGGESNCBP-AMEOFWRWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 after 30 mins by fluorimetric assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 623.8, ALogP 2.94, HBA 6, HBD 6, PSA 179.72, QED 0.18
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H](CCCCCC(=O)O)NC1=O
InChIKey: KQFZOVRRCCMAER-QBCKSJLUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant HDAC3 after 30 mins by fluorimetric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 665.83, ALogP 3.11, HBA 6, HBD 6, PSA 182.8, QED 0.16
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)C[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSCCC(=O)O)NC1=O
InChIKey: RBNDDVXMSFXBNX-OXCFDMGDSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 after 30 mins by fluorimetric assay
Measurement: IC50 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 658.82, ALogP 1.61, HBA 7, HBD 7, PSA 198.59, QED 0.15
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(O)c2)C2CCN(C)CC2)cc1
InChIKey: CBAXBKFTFAZJRB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 381.52, ALogP 4.11, HBA 4, HBD 1, PSA 47.02, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)C2CCN(CCc3ccccc3)CC2)cc1
InChIKey: JTEFDNVSAKUQED-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]D-pro10-dynorphin from human cloned kappa opioid receptor
Measurement: Ki = 3606 nM (pChEMBL 5.440000057220459)
Descriptors: MW 485.67, ALogP 6.02, HBA 4, HBD 0, PSA 36.02, QED 0.35