lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccc3C(F)(F)F)cc2)C1
InChIKey: JAJFLSQZGKSQFF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.52, ALogP 6.64, HBA 1, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: SFAHBRRRIPXYTB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 418.97, ALogP 6.27, HBA 1, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccccn3)cc2)C1
InChIKey: JQJWBTBQHCLTMC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.51, ALogP 5.01, HBA 2, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): CC1(C)[C@H]2CC[C@](C)(C2)[C@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: PBMVETGVYGTZMP-HZUKXOBISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2634 nM (pChEMBL 5.579999923706055)
Descriptors: MW 311.42, ALogP 3.32, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: JNGZXGGOCLZBFB-IVCQMTBJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.51, ALogP 2.97, HBA 4, HBD 2, PSA 90.87, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4cccs4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: ARMKBDOVOBCACP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.47, ALogP 6.4, HBA 5, HBD 1, PSA 59.29, QED 0.34
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4cnc[nH]4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LIPAUKCKCNPBQQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.41, ALogP 5.06, HBA 5, HBD 2, PSA 87.97, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)cc1
InChIKey: FTGBLGHQTZGNMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.47, ALogP 6.34, HBA 5, HBD 1, PSA 68.52, QED 0.31
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: URVWBJYKWNSVGT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.54, ALogP 0.92, HBA 8, HBD 0, PSA 111.68, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: KNAWMKIGAFSGGS-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.52, ALogP 1.4, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: FFYHJRQRUXNJJJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 449.51, ALogP 1.02, HBA 7, HBD 0, PSA 117.01, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: FFJYERBPBBESEV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 458.95, ALogP 1.81, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): NC(=O)[C@@H](CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: XEAOPVUAMONVLA-QGZVFWFLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in human H4 cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 520.89, ALogP 3.92, HBA 6, HBD 1, PSA 119.39, QED 0.43
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4cccc(C(F)(F)F)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: FECZQYKCIHTMRD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.44, ALogP 7.35, HBA 4, HBD 1, PSA 59.29, QED 0.25
Compound (SMILES): Cn1cncc1-c1cc2nccc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)n2n1
InChIKey: LCQRBHGZPAFKKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.44, ALogP 5.07, HBA 6, HBD 1, PSA 77.11, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: LCMNWMABPDVIPG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: HBYUOPZPUFKIMC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as ATP product formation by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1cccc(F)c1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: SOEFEUAERZUSNF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIKey: GPCKIBUKXJHNOS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 442.49, ALogP 1.29, HBA 6, HBD 0, PSA 93.22, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCCO2)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1
InChIKey: SHWNKRPMUBFWKE-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.48, ALogP 1.43, HBA 6, HBD 0, PSA 93.22, QED 0.69
Compound (SMILES): COc1ccc(C=O)cc1OC
InChIKey: WJUFSDZVCOTFON-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 166.18, ALogP 1.52, HBA 3, HBD 0, PSA 35.53, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CCC[C@@H]1c1cn[nH]c1C2
InChIKey: KRMWCISIWFTDOJ-XHDPSFHLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of notch fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.83, ALogP 2.9, HBA 3, HBD 1, PSA 66.06, QED 0.92
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4cccnc4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: HWXNOWYUIGQFRY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.43, ALogP 5.73, HBA 5, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(N4CCNCC4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: BYYUAHCUHJMTHJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.47, ALogP 4.08, HBA 6, HBD 2, PSA 74.56, QED 0.47
Compound (SMILES): CN1CCN(c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)CC1
InChIKey: IVFOMDILWVRNQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.49, ALogP 4.42, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(N4CCOCC4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CSBJRBYRFSOSAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 467.45, ALogP 4.5, HBA 6, HBD 1, PSA 71.76, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: CGWCQBMZDDPOBW-KTHKBMNISA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 794.91, ALogP -3.55, HBA 11, HBD 13, PSA 351.81, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JLECVDHMCAOATR-KNIQQNQGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 855.01, ALogP -1.3, HBA 10, HBD 12, PSA 331.58, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: IKABFSOLDJYNPS-HUZZHFCNSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 873, ALogP -1.16, HBA 10, HBD 12, PSA 331.58, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: BSTMGEDUTBOWMA-ODKJCKIQSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 851.02, ALogP -2.14, HBA 11, HBD 13, PSA 351.81, QED 0.03
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RRSFEYSWMRFZBB-ODKJCKIQSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 851.02, ALogP -1.99, HBA 11, HBD 13, PSA 351.81, QED 0.02
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JCYQBFQTKHGSPK-VDXNIVNJSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 863.07, ALogP -1, HBA 11, HBD 13, PSA 348.73, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: WQQNPOJZKMSEDI-DKIMLUQUSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 513.64, ALogP -0.59, HBA 6, HBD 8, PSA 215.6, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: HEOGACODBWNKAD-SVXFZJLFSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 626.8, ALogP -0.06, HBA 7, HBD 9, PSA 244.7, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VRACDWGDNCZQIH-NICUNNCGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 763.94, ALogP -0.61, HBA 9, HBD 11, PSA 302.48, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PIVMTFAQYOJGLA-BLECARSGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human C3 convertase assessed as inhibition of C3a and C3b fragment production at pH 7.4 after 30 mins by SDS-PAGE
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 782.99, ALogP -1.32, HBA 9, HBD 13, PSA 335.7, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: QUCPRMYCIDCVPD-LROMGURASA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B treated for 5 mins before addition of substrate Ac-SHLGLAR-pNA at pH 9.5 by chromogenic assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 768.96, ALogP -1.7, HBA 9, HBD 13, PSA 335.7, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: VIJSPAIQWVPKQZ-BLECARSGSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human C3 convertase assessed as inhibition of C3a and C3b fragment production at pH 7.4 after 30 mins by SDS-PAGE
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 797.02, ALogP -0.93, HBA 9, HBD 13, PSA 335.7, QED 0.03
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1cccc(Cl)c1
InChIKey: XOPKUUJHGXTLIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.88, ALogP 5.36, HBA 5, HBD 1, PSA 72.18, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2cccc(-c3ccnc4cc(-c5ccncc5)nn34)c2)c1
InChIKey: YVFZEXDTSJHDSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 421.46, ALogP 4.72, HBA 6, HBD 1, PSA 81.41, QED 0.44
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1ccc(Cl)c(Cl)c1
InChIKey: HZKVQTZSYHOKCL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 460.32, ALogP 6.02, HBA 5, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NAZBCPATAWKFPO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 493.88, ALogP 6.38, HBA 5, HBD 1, PSA 72.18, QED 0.32
Compound (SMILES): CN(CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-HXUWFJFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor in human Jurkat cell membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: MJVDIICPSKNKLF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.45, ALogP 6.12, HBA 5, HBD 2, PSA 84.21, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccncc4)nn23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: KZNGWXWPVOLSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.89, ALogP 6.77, HBA 5, HBD 2, PSA 84.21, QED 0.28
Compound (SMILES): CN(C)CCNc1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1
InChIKey: JJZMISIQDYXLAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 545.57, ALogP 5.7, HBA 7, HBD 2, PSA 87.45, QED 0.26
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: ISCYINUUKSFOIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 587.61, ALogP 5.47, HBA 8, HBD 2, PSA 96.68, QED 0.25
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCOCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: FJHJWHQDODDFAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 601.63, ALogP 5.86, HBA 8, HBD 2, PSA 96.68, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: IQTMKKLAPIHCBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 571.61, ALogP 6.24, HBA 7, HBD 2, PSA 87.45, QED 0.23
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: NRHIJVYWTBCVNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 585.63, ALogP 6.63, HBA 7, HBD 2, PSA 87.45, QED 0.19
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCN5CCCC5=O)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: YAMWVJGVIAAELZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 599.62, ALogP 6.15, HBA 7, HBD 2, PSA 104.52, QED 0.2
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCCc5ncc[nH]5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: UVOURMTZWAHXDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 582.59, ALogP 6.5, HBA 7, HBD 3, PSA 112.89, QED 0.17
Compound (SMILES): O=C(Nc1cccc(-c2ccnc3cc(-c4ccnc(NCCN5CCC(O)CC5)c4)nn23)c1)c1cccc(C(F)(F)F)c1
InChIKey: VTMCXPIYMFDLKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of b-Raf
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 601.63, ALogP 5.6, HBA 8, HBD 3, PSA 107.68, QED 0.21
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(Cl)cc2Cl)SC1=S
InChIKey: CNGJMAUHDZUGMC-BJMVGYQFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at N-terminal His-tagged human PPARgamma ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 362.26, ALogP 3.67, HBA 4, HBD 1, PSA 57.61, QED 0.65
Compound (SMILES): CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)/C=C/c1ccccc1
InChIKey: AZHYBJQPCCNXNC-XGEQSBFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in human H4 cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.63, ALogP 3.61, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCOC(=O)[C@H](C)Nc1ccc(Cl)c(Cl)c1
InChIKey: TUFYEVMTXRPQQK-ZETCQYMHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 262.14, ALogP 3.36, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): C[C@H](NC(=O)Cc1ccc(F)c(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1
InChIKey: XIRTZNQDBRXUOJ-XOBRGWDASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase-mediated total amyloid beta production expressed in HEK cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.47, ALogP 3.21, HBA 4, HBD 2, PSA 84.5, QED 0.66
Compound (SMILES): NCCCCNP(=O)(O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIKey: SIQZAFGIILEUOC-FMPGIAHYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 610.57, ALogP -0.99, HBA 17, HBD 6, PSA 263.03, QED 0.1
Compound (SMILES): N=C(N)NCCCCNP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O
InChIKey: FDIBHLGRCMJQCU-WIEFLCRXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 652.61, ALogP -1.46, HBA 17, HBD 8, PSA 298.91, QED 0.04
Compound (SMILES): N=C(N)NCCCCNP(=O)(O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO
InChIKey: DCJIDGWALJQHNM-WIEFLCRXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 652.61, ALogP -1.46, HBA 17, HBD 8, PSA 298.91, QED 0.04
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCOP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)c2c1
InChIKey: ZHASJZSMFOCWPK-RGZITDJTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 1041.24
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCC[N+](C)(C)CCCSP(=O)(O)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@@H]3OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)c2c1
InChIKey: VGFNCCRNBIPRHK-XHZSPPRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1100.38
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)SCCCCCC(=O)Nc3cccc4c3C(=O)c3ccccc3C4=O)O2)c(=O)n1
InChIKey: KAVZCOULPYAGBV-SJGMKDMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 1035.82
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)SCCCCCC(=O)Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)O2)c(=O)n1
InChIKey: DQJFTADTOLVIKA-XTVUSKSSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1050.83
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)OCCCCCCNC(=O)c3ccc4c(c3)C(=O)c3cc(C(=O)NCCCCCCO)ccc3C4=O)O2)c(=O)n1
InChIKey: XXBIBKLFFWSTHM-HALMISTCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1176.96
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](OCCCc4ccc5c6cccc7cccc(c8cccc4c85)c76)O[C@@H]3CO)O2)c(=O)n1
InChIKey: JSJTVBVGKKOYHQ-SWLJZSGNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1108.89
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)[C@@H](COP(=O)(O)OCCCCCCNCc3ccc4c5cccc6cccc(c7cccc3c74)c65)O2)c(=O)n1
InChIKey: VBHUMDWHBHQWEL-WVHLWAEBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1063.89
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)NCCCO)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: DPYSYOURUPLYTA-LVBQRNIJSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 757.48, ALogP -1.11, HBA 19, HBD 8, PSA 350.3, QED 0.06
Compound (SMILES): Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)NCCCCCCCCCCCCO)[C@@H](COP(=O)(O)O)O2)c(=O)n1
InChIKey: XKBPKLRFTMPHNH-XKPYVJBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 883.73, ALogP 2.4, HBA 19, HBD 8, PSA 350.3, QED 0.04
Compound (SMILES): NCCCCCCNP(=O)(O)O[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O
InChIKey: GMTQQIIJIIJADG-SFLQGVDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 798.58, ALogP 0.03, HBA 19, HBD 8, PSA 356.09, QED 0.06
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCSP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O)c2c1
InChIKey: PSEWQQYLXXSYCF-WBHIJQGLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1029.26
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCCCCCSP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O)c2c1
InChIKey: CBMDXQSYWWGFER-RGZITDJTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1057.31
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(NCCC[N+](C)(C)CCCSP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)([O-])O[C@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)O)c2c1
InChIKey: NGLPHSIJKLIMNE-XHZSPPRESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase 3^-end processing and strand transfer activity after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1100.38
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: OYMOPHVEJAQTRR-NSVQZEAWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 4578.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: JOTBKELLPHCDAY-NSVQZEAWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 4578.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: HSICODBTBJNHNL-MZWQANJSSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 4968.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YJBSGBAAKQPYPO-LKFFTBIGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 4562.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: YVYLDTIBMFZNEP-WUALJZCNSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 4936.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: GCHBNWIZQJCAGZ-QSACVTEBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4546.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PSVRFNBQUSOTEU-MDFYKAMTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32301
Assay: Displacement of [125I]exendin-4 from GLP1 receptor in rat RINm5F cells after 2 hrs by gamma counting
Measurement: IC50 = 71.96 nM (pChEMBL 7.139999866485596)
Descriptors: MW 4904.75
Compound (SMILES): O=S(=O)(O)c1cc2c(O)c(c1)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)Cc1cc(S(=O)(=O)O)cc(c1O)C2
InChIKey: JFYBCAFLVNKHHG-UHFFFAOYSA-N
Target: Inhibitor of growth protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H160
Assay: Binding affinity to 15N-labeled GST-tagged ING2 PHD finger domain (212 to 264 residues) (unknown origin) expressed in Escherichia coli Rosetta2 BL21(DE3) pLysS cells by NMR Spectroscopy method
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 744.75, ALogP 2.17, HBA 12, HBD 8, PSA 298.4, QED 0.12
Compound (SMILES): Cc1ccc(COc2ccccc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1
InChIKey: WSADNYYSESYYNB-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at N-terminal His-tagged human PPARgamma ligand binding domain by fluorescence polarization assay
Measurement: IC50 = 1319 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.52, ALogP 4.25, HBA 5, HBD 1, PSA 66.84, QED 0.54
Compound (SMILES): Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21
InChIKey: JYYLVUFNAHSSFE-UHFFFAOYSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Inhibition of ADCK3
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 406.39, ALogP 1.94, HBA 8, HBD 3, PSA 109.5, QED 0.52
Compound (SMILES): NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F
InChIKey: FYSRKRZDBHOFAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Kd = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 404.32, ALogP 3.62, HBA 3, HBD 2, PSA 102.31, QED 0.65
Compound (SMILES): CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21
InChIKey: IFGWYHGYNVGVRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha by liquid scintillation counting
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.47, ALogP 4.05, HBA 5, HBD 1, PSA 59.39, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
InChIKey: KCAJXIDMCNPGHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 477.31, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1
InChIKey: KKYABQBFGDZVNQ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.47, ALogP 3.86, HBA 3, HBD 2, PSA 71.09, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2[C@@H]3CC[C@H]2Cc2ccccc2C3)cc1
InChIKey: NJNIRCPBSKTHSZ-RUYXUALKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 341.48, ALogP 3.47, HBA 2, HBD 1, PSA 46.17, QED 0.93
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)cc1
InChIKey: SFQFCLCHGLZBPQ-MNZLEMJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 361.89, ALogP 3.81, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: CHEMZHJQHCVLFI-MKICQXMISA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of tyrosinase in mouse B16-F1 cells
Measurement: IC50 = 88400 nM (pChEMBL 4.050000190734863)
Descriptors: MW 440.5, ALogP 2.85, HBA 6, HBD 4, PSA 117.12, QED 0.32
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1
InChIKey: BRINYKVTOUEAPK-HOOSLVGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.11, ALogP 4.3, HBA 5, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccc(/C=C/CN3CCOCC3)cc1C2)c1ccc(Cl)s1
InChIKey: JLUUIRBCSWTDEQ-BOASQRDMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 493.09, ALogP 4.22, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=S(=O)(NC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIKey: WDZVWDXOIGQJIO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Aβ42 inhibition assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 517.93, ALogP 4.67, HBA 4, HBD 1, PSA 80.31, QED 0.58
Compound (SMILES): CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1
InChIKey: VVOYROSONSLQQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 475.53, ALogP 5.42, HBA 7, HBD 2, PSA 92.93, QED 0.35
Compound (SMILES): Cc1cc(NC(=O)/N=c2/[nH]cc(CCNc3cc(Nc4nc[nH]n4)ncn3)s2)c(C(F)(F)F)o1
InChIKey: KNTGXMNWVXZIMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.46, ALogP 3.44, HBA 9, HBD 5, PSA 161.8, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIKey: HMGDKYUJSFVHIY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 assessed as pyruvate formation by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 454.53, ALogP 1.16, HBA 7, HBD 0, PSA 102.45, QED 0.67
Compound (SMILES): O=C(Oc1ccccc1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: OWVMRDGGCRCTDL-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 414.32, ALogP 2.36, HBA 10, HBD 6, PSA 173.98, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)[nH]c34)cc2F)n(-c2ccccc2)n1
InChIKey: KQWSQLVPFGGLET-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant ERK phosphorylation in human WM266.4 cells
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 501.52, ALogP 5.31, HBA 6, HBD 4, PSA 129.72, QED 0.26