lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2ccccc2/C=C2/Cc3cc(OC)ccc3C2=O)cc1
InChIKey: XRCNYIUXDHNUNU-UYRXBGFRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using acetylthiocholine as substrate after 60 mins by FRET assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.42, ALogP 5.19, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
InChIKey: BWGRDBSNKQABCB-BJESRGMDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
InChIKey: TXDUSJXSAZBDRF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 418.52, ALogP 3.89, HBA 5, HBD 1, PSA 86.09, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MEBPGJFXXVRICE-OMAOVEBHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.62, ALogP 4.13, HBA 6, HBD 2, PSA 110.8, QED 0.29
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.62, ALogP 5.03, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: ZFXFSISPVAOURN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced chemotaxis preincubated for 30 mins followed by C5a-induction and measured after 1 hr by fluorometer
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 7.68, HBA 7, HBD 0, PSA 57.98, QED 0.17
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XPLJHFADXYVMHJ-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
InChIKey: ZHRLWDAVZIRIHH-KESTWPANSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: NVLPBDLHCCVMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK-substrate-biotin measured after 30 mins by HTRF assay
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.43, ALogP 0.88, HBA 9, HBD 1, PSA 116.98, QED 0.63
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: XLMFBNMLEHYJGT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 3.06, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UMUJLLXUJDETSQ-DEOSSOPVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 534.75, ALogP 5.6, HBA 6, HBD 0, PSA 56.75, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C)C3)c2n1
InChIKey: NBCVGOXDQJIDNF-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 444.54, ALogP 4.12, HBA 9, HBD 1, PSA 93.88, QED 0.47
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)CO)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: RKZWIZBLUWIFIU-CLPMPKECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 115.9 nM (pChEMBL 6.940000057220459)
Descriptors: MW 425.57, ALogP 3.3, HBA 5, HBD 1, PSA 51.16, QED 0.78
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc(C#N)cn3)CC2)cc1
InChIKey: IQFPTDKQZKIGSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in human CCL20-dependent cell migration incubated for 4 hrs by Diff-Quik staining based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.45, ALogP 2.53, HBA 5, HBD 1, PSA 86.09, QED 0.91
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C(=O)c4ccc(-c6ccccc6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: GXGBAGBZGRFOKT-DHMMOHEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 575.75, ALogP 6.86, HBA 5, HBD 0, PSA 48, QED 0.29
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: MKNLGRDWBBCEHS-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(F)c(-c3ccc([C@@H]4CCCCO4)cc3)c(F)c12
InChIKey: GZCJKJJWOUAGMR-WBTGXFMPSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 533.48, ALogP 2.4, HBA 8, HBD 5, PSA 158.54, QED 0.31
Compound (SMILES): CCn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: ZHLFBWBIXCAZOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 3.82, HBA 5, HBD 1, PSA 67.47, QED 0.43
Compound (SMILES): Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1.Cl
InChIKey: GCZLVFRSWWTRPH-DYNCTKRQSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP1 (242 to 252 amino acids) incubated for 30 mins by fluorescent probe BCECF-AM based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.65, ALogP 4.76, HBA 6, HBD 2, PSA 83.28, QED 0.45
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cnnc2)c1
InChIKey: ZHKXSTJFXIMBBI-DENIHFKCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 460.58, ALogP 3.53, HBA 7, HBD 2, PSA 96.17, QED 0.5
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cc2)n1
InChIKey: QNEDIFOFDSOSLY-ISKFKSNPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 443.55, ALogP 3.6, HBA 6, HBD 2, PSA 84.97, QED 0.49
Compound (SMILES): CCCN(CCc1ccc(NC(=O)CCc2cn(CCCCCCCCCCN(C)CCCCCNC(=O)COc3cncc(C#Cc4csc(C)n4)c3)nn2)cc1)C1CCc2c(O)cccc2C1
InChIKey: FOVUVYKDWJUHPC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 958.33, ALogP 9.34, HBA 12, HBD 3, PSA 150.63, QED 0.03
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JCJHEQWKLFDJPY-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)ccc3oc4ccc(-c5cccnc5)cc4c32)cc1
InChIKey: QHUBDROWGBQYIY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full length His-tagged PI3K p110gamma expressed in baculovirus expression system using lipid substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.43, ALogP 4.92, HBA 5, HBD 1, PSA 77.13, QED 0.43
Compound (SMILES): N[C@H](CO)c1cccc(-c2cc(CO)cc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: RZBMRPRKHGGTKV-JOCHJYFZSA-N
Target: Tryptase beta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P20231
Assay: Inhibition of tryptase-beta2 (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 407.47, ALogP 3.04, HBA 5, HBD 4, PSA 113.01, QED 0.43
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: VKVJQSCYLIOFEN-NRFANRHFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human supersome CYP1A2 using caffeine as substrate assessed as caffeine 3-N-demethylation after 30 mins by HPLC-UV detection
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 507.69, ALogP 4.21, HBA 7, HBD 0, PSA 69.64, QED 0.39
Compound (SMILES): COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCc1cn(CCCCCCCCN(C)CCCCCNC(=O)COc2cncc(C#Cc3csc(C)n3)c2)nn1
InChIKey: CQZPSNRJVCQSPU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at mGluR5 (unknown origin) expressed in HEK293T cells assessed as inhibition of L-Glu-induced MAPK phosphorylation preincubated for 30 mins followed by agonist stimulation for 10 mins by Western blot analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 892.18, ALogP 7.39, HBA 14, HBD 1, PSA 132.23, QED 0.04
Compound (SMILES): CCOc1cc(-c2nnc(C)n2C)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: OMONHEJVJYRTAT-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 460.59, ALogP 5.04, HBA 9, HBD 2, PSA 102.67, QED 0.4
Compound (SMILES): Cc1ccn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: DHKPZDWVBJIRBP-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(C(=O)O)c2-c2ccccn2)cc1
InChIKey: JGUWBIMENRLPBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of transmembrane human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 2089 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.34, ALogP 0.67, HBA 7, HBD 2, PSA 141.06, QED 0.71
Compound (SMILES): O=c1[nH]c2c(N3CCN(CC[C@@H]4CCCN4S(=O)(=O)c4cncc5ccccc45)CC3)cccc2o1
InChIKey: HACFIQPIDCCMMT-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 507.62, ALogP 3.03, HBA 7, HBD 1, PSA 102.75, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: NWVOHJOHQOHBMB-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using poly(4:1 Glu,Tyr) peptide as substrate preincubated for 1 hr followed by addition of ATP and measured after 30 mins by ADP-Glo bioluminescence assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 586.7, ALogP 5.44, HBA 8, HBD 2, PSA 116.24, QED 0.21
Compound (SMILES): CC(C)n1nc(C#Cc2cccc3cc(-c4cccc(C(F)(F)F)c4)ncc23)c2c(N)ncnc21
InChIKey: OFBWCZMTFNTSHE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin) by phosphocellulose paper disk assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.47, ALogP 5.62, HBA 6, HBD 1, PSA 82.51, QED 0.34
Compound (SMILES): O=Cc1ccc(-c2ccc(O)c(C(=O)O)c2)o1
InChIKey: CYEKBFDCMORSFM-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WU19
Assay: Inhibition of glycolate oxidase in C57BL/6 Agxt1-/- mouse hepatocytes using glycolate as substrate assessed as reduction in oxalate production after 72 hrs
Measurement: EC50 = 11190 nM (pChEMBL 4.949999809265137)
Descriptors: MW 232.19, ALogP 2.16, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): Cc1cnn(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)c1
InChIKey: GPLYJCNNOWRSTC-ZJSXRUAMSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 473.62, ALogP 4.45, HBA 6, HBD 2, PSA 83.28, QED 0.48
Compound (SMILES): CC(C)CN(C(=O)c1cccnc1)c1c2ccccc2c(=O)n2c1[nH]c1ccccc12
InChIKey: KDHLIXSOWNJFDE-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding affinity to human ACVR1B (S187 to I505 residues) expressed in bacterial expression system by KINOMEscan assay
Measurement: Kd >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 410.48, ALogP 4.63, HBA 4, HBD 1, PSA 70.47, QED 0.47
Compound (SMILES): CCN(CC)c1ccc(C2=NNC(=O)C[C@H]2C)cc1[N+](=O)[O-]
InChIKey: YOSSKNZHADPXJX-SNVBAGLBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Binding affinity to human recombinant PDE3B expressed as Escherichia coli assessed as dissociation constant
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 304.35, ALogP 2.3, HBA 5, HBD 1, PSA 87.84, QED 0.67
Compound (SMILES): Cc1nc2ccc(-c3ccnc4ccccc34)c(C)c2c(=O)[nH]1
InChIKey: CNEUJSQUCXSRDD-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Binding affinity to human ALK4 by KdELECT assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 301.35, ALogP 3.76, HBA 3, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZMKYGECKCHAFQG-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.64, ALogP 3.37, HBA 7, HBD 0, PSA 75.21, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3cc(NC(=O)CCCCCCCC(=O)NO)ccc32)c(O)cc1O
InChIKey: QNTUMPLRWDMGID-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc as substrate
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 497.59, ALogP 4.6, HBA 6, HBD 5, PSA 139.2, QED 0.17
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cc2)n1
InChIKey: NEPARMOYJQSFNQ-FYYLOGMGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 445.52, ALogP 2.44, HBA 7, HBD 2, PSA 94.2, QED 0.49
Compound (SMILES): Cc1ccc([C@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)NC(=O)C2CCC(F)(F)CC2)s1
InChIKey: KATSHVWAQGEVMD-KIHHCIJBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 533.73, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.43
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)c1C
InChIKey: GOOMNGHXGYAHJM-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of BMX (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.47, ALogP 3.74, HBA 3, HBD 3, PSA 105.05, QED 0.62
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: WFZGNCZPMNZWQB-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO-K1 cell membranes after 1.5 hrs by microbeta counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 506.7, ALogP 4.81, HBA 6, HBD 0, PSA 56.75, QED 0.38
Compound (SMILES): CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(-c4c[nH]c5ncccc45)cs3)c2)CC1
InChIKey: KWQRIWDMNAKJAF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 490.63, ALogP 3.88, HBA 7, HBD 2, PSA 86.38, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCCC[C@@H]1CCN1CCN(c2cccc3sccc23)CC1
InChIKey: UOCIVUKERDURFO-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 520.72, ALogP 5.21, HBA 6, HBD 0, PSA 56.75, QED 0.35
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cc(C2CC2)cc(N2CCOCC2)c1
InChIKey: OGWLKQKCWNAXLA-AJTFRIOCSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 518.7, ALogP 4.67, HBA 6, HBD 2, PSA 77.93, QED 0.47
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCN(c2cccc3[nH]ccc23)CC1
InChIKey: XTHNKXHWYMMNTD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.65, ALogP 4.08, HBA 5, HBD 1, PSA 72.54, QED 0.44
Compound (SMILES): NC(=O)c1cc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1
InChIKey: CNOZLNNAVQPFBD-KESTWPANSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 504.53, ALogP 4.46, HBA 6, HBD 2, PSA 115.04, QED 0.51
Compound (SMILES): O=C(CCc1ccc(Nc2c3ccccc3nc3ccccc23)cc1)NO
InChIKey: AGYUQCCMUDLPIU-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 357.41, ALogP 4.57, HBA 4, HBD 3, PSA 74.25, QED 0.28
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@]4(C)C=O)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: YKMUNIWGEDHADR-CLPMPKECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human DOR expressed in CHO cell membranes after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 179.2 nM (pChEMBL 6.75)
Descriptors: MW 423.55, ALogP 3.51, HBA 5, HBD 0, PSA 48, QED 0.68
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CCCC3)c2n1
InChIKey: VHRZLROQUWIXSC-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 430.52, ALogP 3.87, HBA 9, HBD 1, PSA 93.88, QED 0.49
Compound (SMILES): Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cc2)n1
InChIKey: QHGCOSQBGKCSTA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Positive allosteric modulation of rat M1 receptor expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization pretreated for 2.5 mins followed by acetylcholine addition and measured after 1 min by Fluo-4-AM dye based assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 429.52, ALogP 3.47, HBA 6, HBD 1, PSA 73.97, QED 0.53
Compound (SMILES): CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: UUBYFYHAUYKPFR-BJICUUOASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Cbz-Phe-Arg-AMC as substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 418.49, ALogP 2.52, HBA 6, HBD 2, PSA 110.8, QED 0.42
Compound (SMILES): O=C(O)C[C@@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: NIVBRIPUAQCFIE-QPPBQGQZSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 478.64, ALogP 3.79, HBA 6, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): CCCCCc1cc(O)c2c(c1)O[C@@]1(C)CCCC(C)(C)[C@H]1C2
InChIKey: KPTGTVLDBMVBEX-CTNGQTDRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular calcium level by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.49, ALogP 5.64, HBA 2, HBD 1, PSA 29.46, QED 0.73
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N3CC(C)(C#N)C3)c2n1
InChIKey: GYMNTUPVOUZTAY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.53, ALogP 3.62, HBA 10, HBD 1, PSA 117.67, QED 0.46
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(O[C@H]2CCOC2)c1
InChIKey: RZAGOFCCJINLJO-WIOYSNFSSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 479.62, ALogP 4.12, HBA 6, HBD 2, PSA 83.92, QED 0.53
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: JBGDBFLUTXPZJF-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 179 nM (pChEMBL 6.75)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4ccccc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: JZVUAKBCTNDAJX-NPBSHTHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes after 1 hr by [35S]GTPgammaS binding based liquid scintillation counting analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.61, ALogP 4.58, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCCC#N)cc1OC2(C)C
InChIKey: BPUPSNATXJVJDE-WGCRICIGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 368.48, ALogP 5.05, HBA 5, HBD 1, PSA 74.84, QED 0.34
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(C)c3)c3c(N)ncnc32)C1
InChIKey: NOMWPEMVQQDWAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK-substrate-biotin measured after 30 mins by HTRF assay
Measurement: IC50 = 203.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 338.38, ALogP 0.77, HBA 8, HBD 1, PSA 107.75, QED 0.71
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: DBSMLQTUDJVICQ-CJODITQLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 0.772 nM (pChEMBL 9.109999656677246)
Descriptors: MW 483.37, ALogP 2.82, HBA 8, HBD 4, PSA 136.1, QED 0.35
Compound (SMILES): CC(C)n1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: QRULFZAODSXOSD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human haspin kinase domain expressed in bacteria using histone H3 (1 to 21 residues) peptide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.42, ALogP 4.37, HBA 4, HBD 2, PSA 78.33, QED 0.41
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: STSNDGBQWCJPOF-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: ROLZEICGFPFTCU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK-substrate-biotin measured after 30 mins by HTRF assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.46, ALogP 1.27, HBA 9, HBD 1, PSA 116.98, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)[nH]1
InChIKey: LXKNMILYYJXXKE-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.65, ALogP 4.96, HBA 5, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CCN(c2noc3ccccc23)CC1
InChIKey: GIRPCUVFPZFQTK-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.62, ALogP 3.74, HBA 7, HBD 0, PSA 82.78, QED 0.41
Compound (SMILES): CC1=CC[C@H]2[C@H](C1)c1c(O)cc(/C(C)=N/OCCOc3ccccc3)cc1OC2(C)C
InChIKey: GFYUWCJVQFJANJ-RGTMNKAFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from recombinant mouse Cb2 receptor expressed in HEK293 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 421.54, ALogP 5.82, HBA 5, HBD 1, PSA 60.28, QED 0.28
Compound (SMILES): O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12
InChIKey: LTLTUJCGZGVBTO-DCIKREJASA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 517.92, ALogP 1.91, HBA 8, HBD 6, PSA 169.54, QED 0.28
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccsc1
InChIKey: KESMRFWRGXZDEF-KIHHCIJBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): C=CC(=O)N1CCCC(Cn2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: ZEAVIMCJNXJZPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK-substrate-biotin measured after 30 mins by HTRF assay
Measurement: IC50 = 420.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 410.48, ALogP 1.34, HBA 9, HBD 1, PSA 116.98, QED 0.58
Compound (SMILES): CCOc1cc(-c2nncn2C)ccc1Nc1ncc2cc(C)nc(N[C@@H](C)C(C)(C)C)c2n1
InChIKey: LFMAIWOVKYCOOZ-INIZCTEOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.59, ALogP 5.12, HBA 9, HBD 2, PSA 102.67, QED 0.39
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncccc34)cs2)c1
InChIKey: HIUHVDROHDSKTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 (unknown origin)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 427.51, ALogP 3.24, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cc1
InChIKey: FOKDJWFFZGBSDO-AQYVVDRMSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6 expressed in CHO cells assessed as decrease in CCL20-induced reduction of forskolin-stimulated cAMP accumulation preincubated for 30 mins followed agonist addition measured after 30 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 503.55, ALogP 5.06, HBA 5, HBD 2, PSA 102.15, QED 0.49
Compound (SMILES): Cc1cnn(C)c1-c1cccc([C@H](CC(=O)O)CN2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: JXJGHJUDGYCRBL-PXDATVDWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): O=S(=O)(c1cncc2ccccc12)N1CCC[C@H]1CCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CCNQTDBNOSLXEO-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 521.09, ALogP 5.7, HBA 4, HBD 1, PSA 69.3, QED 0.35
Compound (SMILES): COc1nc(N(C)C)ccc1-c1cc2c(C(=O)O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c[nH]c2cc1Cl
InChIKey: YJKYSCKYOBZSRV-ZFXLNCEJSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of full-length recombinant N-terminal His-tagged human AMPKalpha2beta2gamma3 expressed in Escherichia coli BL21 cells using Cy-5 SAMS peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of PP2a by TR-FRET assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 521.91, ALogP 1.01, HBA 10, HBD 5, PSA 174.67, QED 0.29
Compound (SMILES): O=S(=O)(c1ccnc2ccccc12)N1CCCCC[C@H]1CCN1CCN(c2nsc3ccccc23)CC1
InChIKey: AOWBRNQOUCDADD-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 535.74, ALogP 4.99, HBA 7, HBD 0, PSA 69.64, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC[C@@H]1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AAYBHLNWKYXETD-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1AR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.62, ALogP 4.94, HBA 6, HBD 0, PSA 79.54, QED 0.37
Compound (SMILES): C[Si](O)(O)CCCCCCC(=O)Nc1ccccc1
InChIKey: SYOJIQXYKCJISC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 281.43
Compound (SMILES): CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12
InChIKey: PIBARDGJJAGJAJ-NQIIRXRSSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Assay: Human factor D (purified from human serum, Complement Technology, Inc.) at 80 nM final concentration is incubated with test compound at various concentrations for 5 minutes at room temperature in 50 mM Tris, 1M NaCl, pH 7.5. A synthetic substrate Z-L-Lys-SBzl and DTNB (Ellman's reagent) are added to final concentrations of 100 μM each. The increase in color is recorded at OD405 nm in a microplate in kinetic mode over 30 minutes with 30 second time points in a spectrofluorimeter. IC50 values are calculated by non-linear regression from the percentage of inhibition of complement factor D activity as a function of test compound concentration.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 580.42, ALogP 3.74, HBA 8, HBD 1, PSA 122.97, QED 0.27
Compound (SMILES): CCOc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: KVBSXCPLSAIKFP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.6, ALogP 5.14, HBA 9, HBD 2, PSA 102.67, QED 0.38
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: IMDMAPNWXDTADU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 436.58, ALogP 4.54, HBA 6, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): COc1cc(-c2nnc3n2CCC3)ccc1Nc1ncc2cc(C)nc(NCC(C)(C)C)c2n1
InChIKey: VDYTVNXJBMDQBM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full length human N-terminal His-tagged CDK2/cyclinA expressed in baculovirus expression system using 5FAM- peptide18 as substrate after 60 mins by caliper assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.57, ALogP 4.75, HBA 9, HBD 2, PSA 102.67, QED 0.43
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2cccn2)c1
InChIKey: MPXAADAXXFWYMY-NFBKMPQASA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Antagonist activity at human integrin alphaVbeta8 expressed in human K562 cells assessed as reduction in cell adhesion to GST-LAP after 30 mins by BCECF-AM-fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5
Compound (SMILES): CC(Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: XNBWKNWCSWBFRL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using fluorogenic HDAC substrate class 2a after 30 mins by fluorimetrc method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.52, ALogP 2.78, HBA 6, HBD 4, PSA 107.53, QED 0.21
Compound (SMILES): N#CCCCCCn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: PKJLRWOISVLKLH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 6.43, HBA 7, HBD 1, PSA 115.05, QED 0.13
Compound (SMILES): Cc1nnc(C(C)C)n1[C@@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1cccs1
InChIKey: BWGRDBSNKQABCB-BJESRGMDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 519.71, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.46
Compound (SMILES): O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(-c2c[nH]c3ncccc23)cs1
InChIKey: OKUPZBPYLVKVSU-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 (unknown origin)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 475.62, ALogP 5.03, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CCCCn1c(-c2ccccc2)nc(-c2ccccc2)c1N(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
InChIKey: ZFXFSISPVAOURN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at C5aR1 in human U937 cells assessed as inhibition of recombinant human C5a-induced intracellular calcium mobilization preincubated for 1 hr followed by human C5a-induction by Fluo-3 dye-based FLIPR assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 559.67, ALogP 7.68, HBA 7, HBD 0, PSA 57.98, QED 0.17
Compound (SMILES): Cc1cn(C)c(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1
InChIKey: CJMISCRXEFTMEV-PXDATVDWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Barracuda automated patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 487.65, ALogP 4.66, HBA 6, HBD 2, PSA 83.28, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(n2nc(-c3cnn(CCOC)c3)c3c(N)ncnc32)C1
InChIKey: NVLPBDLHCCVMFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63272
Assay: Inhibition of JAK3 in rat splenocytic T cells assessed as reduction in IL-2-induced cell proliferation after 72 hrs by MTS assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 382.43, ALogP 0.88, HBA 9, HBD 1, PSA 116.98, QED 0.63
Compound (SMILES): O=C(Cc1cccc(OCCCN2CCNCC2)c1)Nc1nc(-c2ccncc2)cs1
InChIKey: XLMFBNMLEHYJGT-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAPK2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.57, ALogP 3.06, HBA 7, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): Cn1cc(C2=C(c3cn(CCCCCC#N)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21
InChIKey: XHCPBAACWOBIQV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full length human CDK9/cyclin T expressed in baculovirus infected Sf9 insect cells using YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.51, ALogP 4.89, HBA 6, HBD 1, PSA 91.26, QED 0.25
Compound (SMILES): O=C(O)CC(CN1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-n2ccnc2)c1
InChIKey: NTOCWOHJTCYCPV-PPUHSXQSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by Q-patch assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 459.59, ALogP 4.14, HBA 6, HBD 2, PSA 83.28, QED 0.5