lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1CC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: MTIXYSCCUVKNDA-AAWFDSEJSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1001.17
Compound (SMILES): N[C@@H]1C[C@@H]1c1ccc(Br)c(F)c1F
InChIKey: FHCTZRIAMYAFMU-IYSWYEEDSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of LSD2 (unknown origin) (26 to 822 residues) expressed in baculovirus-infected Sf9 insect cells using K4-dimethylated H3 as substrate by peroxidase-coupled method
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.07, ALogP 2.54, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): O=C(O)Cc1cc(O)ccc1Oc1ccc([N+](=O)[O-])cc1Cl
InChIKey: WXWANILYYVBEAY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cerebral cortex membrane homogenates assessed as inhibition constant measured after 60 mins by TopCount scintillation counting method
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 323.69, ALogP 3.37, HBA 5, HBD 2, PSA 109.9, QED 0.64
Compound (SMILES): COC(=O)CCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: DFBSLIFNTRUBJA-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 949.16, ALogP 5.71, HBA 8, HBD 4, PSA 183.32, QED 0.06
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2O)n(-c2cc(Cl)ccc2C(F)(F)F)n1
InChIKey: OBZWBMTWYDLHBX-WHCFWRGISA-N
Target: Galectin-3 (SINGLE PROTEIN), Mus musculus
UniProt: P16110
Assay: Inhibition of His-tagged recombinant mouse Gal-3 preincubated for 30 mins followed by B-ASF addition measured after 1 hr by time resolved fluorescence based assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 621.35, ALogP 3.83, HBA 10, HBD 3, PSA 131.34, QED 0.23
Compound (SMILES): CC(=O)OCC1Cc2c(-c3cc(-c4ccccc4)ccn3)cccc2-c2c(O)ccc(-c3ccc(Br)cc3)c21
InChIKey: DVORPRGGJIITEP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV 3CL protease using Dabcyl-KNSTLQSGLRKE-Edan as substrate incubated for 30 mins and measured by FRET assay
Measurement: IC50 = 17660 nM (pChEMBL 4.75)
Descriptors: MW 576.49, ALogP 8.42, HBA 4, HBD 1, PSA 59.42, QED 0.21
Compound (SMILES): COCCN1CCn2nc(Nc3cc(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)cn(C)c3=O)cc2C1
InChIKey: POSRTDRSGVPENK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full-length recombinant wild-type human BTK (Ala2 to Ser659 residues) expressed in baculovirus infected insect cells incubated for 30 mins in presence of ATP by Microfluidic chip based mobility shift assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 612.74, ALogP 2.93, HBA 11, HBD 2, PSA 122.68, QED 0.31
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCCCCCCCN2CCC[C@@H]2CO)c1
InChIKey: MTHQSKHJHGCERD-XMMPIXPASA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SPHK1 (unknown origin) using sphingosine-fluorescein as substrate incubated for 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 363.9 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.65, ALogP 4.75, HBA 5, HBD 1, PSA 66.84, QED 0.44
Compound (SMILES): O=C(NCCCNc1cc(-c2cn(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XNEURSCKWYCFQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 640.59, ALogP 7.97, HBA 6, HBD 4, PSA 104.1, QED 0.1
Compound (SMILES): CC(C)c1ccc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(Br)c1
InChIKey: BGCLFLOPHUTOJE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 13105 nM (pChEMBL 4.880000114440918)
Descriptors: MW 421.32, ALogP 4.43, HBA 4, HBD 2, PSA 59.59, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc(-c3cnc(NC(C)C)[nH]c3=O)nc2C)ccn1
InChIKey: ICLXSCMSXYRMQH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 394.44, ALogP 3.11, HBA 7, HBD 3, PSA 121.89, QED 0.59
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)CC1)c1ccc(Cl)cc1
InChIKey: MTIVHEGAZSBQQQ-VQIMIIECSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes at 0.01 to 30 uM using diclofenac as substrate in presence of NADPH by UPLC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.01, ALogP 3.01, HBA 6, HBD 2, PSA 90.46, QED 0.67
Compound (SMILES): O=C(c1cccc(O)c1)N1CCC(Cc2cccc(Oc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: ZEOJJVNNKQXXTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using AMC arachidonoyl amide as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.46, ALogP 5.69, HBA 4, HBD 1, PSA 62.66, QED 0.54
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SUHXMVFLANNBLT-XLAORIBOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP fused SARS-CoV2 main protease transfected in HEK293T/17 cells incubated for 72 hrs by fluorescence based flow cytometry analysis
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.67, ALogP 1.63, HBA 5, HBD 5, PSA 145.5, QED 0.31
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(N(C)C)ccc2O)ccc1=O)Cc1cccc(F)c1
InChIKey: KKAGYWXAZQBUBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 466.6, ALogP 4.9, HBA 6, HBD 1, PSA 61.6, QED 0.38
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2cccc(c2)CSC1(C)C
InChIKey: CZTOIAMYLKDGSL-NZBWMEQUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alpha-MSH from human MC3R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1163.49
Compound (SMILES): COc1ccc2sc(C(=O)NC(=O)c3cc(Cl)ccc3OC)cc2c1
InChIKey: YQLKBWUOUBOKRE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant GST-tagged Clk2 expressed in Baculovirus expression system using GRSRSRSRSRSRSRS peptide as substrate incubated for 15 mins in presence of ATP by phosphoimager analysis
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 375.83, ALogP 4.14, HBA 5, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CCCNC1)c1cccc(Nc2ncc(Cl)c(NCc3cccc(F)c3)n2)c1
InChIKey: DUAIEVYTIKHMGW-LJQANCHMSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 454.94, ALogP 4.11, HBA 6, HBD 4, PSA 90.97, QED 0.43
Compound (SMILES): C[C@H]1CC[C@@H](c2nc3cccc(Cl)c3c(=O)n2-c2cccc(F)c2)N1c1ncnc(N)c1C#N
InChIKey: PWZGSTGYDFNVFE-DJJJIMSYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.92, ALogP 4.15, HBA 8, HBD 1, PSA 113.72, QED 0.47
Compound (SMILES): CC(=O)OCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(=O)C2(C)C
InChIKey: INCOYXMEAVILNC-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.37, ALogP 3.18, HBA 6, HBD 0, PSA 90.65, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(S(N)(=O)=O)ccc21
InChIKey: YQBJRMKVSFLNCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 287.34, ALogP 1.89, HBA 4, HBD 1, PSA 77.98, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cc(Br)cc(C(F)(F)F)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: ZWMPXLZQPRTIQF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 4024 nM (pChEMBL 5.389999866485596)
Descriptors: MW 461.35, ALogP 5.5, HBA 2, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): COCCN1CCN(C(=O)CNC2CC2c2cc(F)cc(F)c2OCCc2ccccc2)CC1
InChIKey: XNADZPAUJAZRMG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 assessed as inhibitory constant using Histone H3(1-20)K4me2 peptide as substrate incubated for 10 mins followed by substrate addition by peroxidase-coupled reaction assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 473.56, ALogP 2.82, HBA 5, HBD 1, PSA 54.04, QED 0.54
Compound (SMILES): COc1cccc(C#N)c1Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: NSRCQLLLAOVLQY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 341.37, ALogP 4.25, HBA 5, HBD 2, PSA 86.62, QED 0.58
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N[C@@H]1CCCN(c2ncnc3[nH]ccc23)C1
InChIKey: UBXMXLKDIBLSPB-CQSZACIVSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.32, ALogP 3.46, HBA 5, HBD 3, PSA 85.94, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)n(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
InChIKey: NQBQNFRHHLPLEM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 372.34, ALogP 3.24, HBA 7, HBD 2, PSA 129.64, QED 0.42
Compound (SMILES): N#CCCN1CC2(CCC(c3cccc4nc(NC(=O)C5CC5)nn34)CC2)C1
InChIKey: DPYLAAWAFUMTKJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 378.48, ALogP 2.95, HBA 6, HBD 1, PSA 86.32, QED 0.86
Compound (SMILES): C[C@H]1CN(C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3O[N+](=O)[O-])CCCN1S(=O)(=O)c1cccc2cncc(F)c12
InChIKey: ISRFXEQOQGZVMK-DLOJSMANSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 19.53 nM (pChEMBL 7.710000038146973)
Descriptors: MW 540.53, ALogP 1.34, HBA 10, HBD 0, PSA 150.64, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1
InChIKey: GWFHQFQVQIXUKD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 10 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 346.32, ALogP 0.83, HBA 5, HBD 2, PSA 134.84, QED 0.79
Compound (SMILES): Cc1cccc(N(C)C(=O)[C@@H]2[C@H](O)CCN2c2nc(C)cc(C(F)(F)F)c2C#N)c1
InChIKey: YHMDHAMZFMNMTF-MSOLQXFVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 418.42, ALogP 3.19, HBA 5, HBD 1, PSA 80.46, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
InChIKey: UHGIVIFLYVOBQX-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells using H2B as substrate in presence of cytochrome c and NADPH by envision multilabel reader
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.53, ALogP 1.64, HBA 10, HBD 2, PSA 153.45, QED 0.51
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(-c3ccncc3)c2c1)c1cccc(C#N)c1
InChIKey: OZYKCCAZNWJOIQ-AWEZNQCLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 339.4, ALogP 4.67, HBA 4, HBD 2, PSA 77.39, QED 0.57
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1Cc1ccccc1
InChIKey: UHGBQENCMLNFDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 389.46, ALogP 5.48, HBA 4, HBD 1, PSA 59.39, QED 0.44
Compound (SMILES): Cl.Oc1ccc(Br)cc1C1NCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: BQOPQIDSZYUUOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 377.67, ALogP 4.52, HBA 2, HBD 3, PSA 48.05, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(N)=O)ccc21
InChIKey: BQKQINBATVGHIU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 251.29, ALogP 2.34, HBA 3, HBD 1, PSA 60.91, QED 0.76
Compound (SMILES): CNC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CC1CCCC1)C(=O)N[C@@H](C)c1nc2cccc(-c3ccccc3)c2[nH]1
InChIKey: FKUDEUVBYNCMMH-POCWEVLXSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to MBP-tagged human recombinant ENL (489 to 559 residues) incubated for 40 mins by measuring fluorescence polarization by microplate reader method
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 776.98, ALogP 4.62, HBA 7, HBD 6, PSA 177.42, QED 0.1
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc(F)ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: HFMTXWDGXQHQEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 453.56, ALogP 4.85, HBA 6, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c2n1[C@@H](C)c1ccccc1
InChIKey: CDSXXBVEPLHKET-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 403.49, ALogP 6.05, HBA 4, HBD 1, PSA 59.39, QED 0.39
Compound (SMILES): CC(=O)Nc1n[nH]c2cc(-c3cn([C@@H]4CN[C@H](C(=O)Nc5ccc(Cl)cc5Cl)C4)nn3)ccc12
InChIKey: YZMSPABNYFHEHD-LIRRHRJNSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 135.44 nM (pChEMBL 6.869999885559082)
Descriptors: MW 499.36, ALogP 3.63, HBA 7, HBD 4, PSA 129.62, QED 0.33
Compound (SMILES): Cc1nc2cnc3ccc(-c4ccc(C(F)(F)F)cc4)cc3c2n1-c1ccc(F)cc1
InChIKey: IOTNIAWLDREZPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase Glo luminescence assay
Measurement: IC50 = 507.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 421.4, ALogP 6.71, HBA 3, HBD 0, PSA 30.71, QED 0.3
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)c(C)c1
InChIKey: HGUSMXUDDLWABL-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of GIRK1/4 channel (unknown origin) expressed in HEK293 cells incubated for 6 mins by thallium flux assay
Measurement: EC50 = 5541 nM (pChEMBL 5.260000228881836)
Descriptors: MW 377.47, ALogP 2.19, HBA 6, HBD 1, PSA 90.29, QED 0.86
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: JTDDNPSOEAGHDI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.53, ALogP 2.38, HBA 7, HBD 0, PSA 73.66, QED 0.71
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCc3ccc(F)cc32)cc1
InChIKey: ZGAJUIGSHSAQMZ-QFIPXVFZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 446.46, ALogP 4.16, HBA 3, HBD 2, PSA 85.23, QED 0.62
Compound (SMILES): C[C@H]1OC(=O)N(c2nc(-c3cnc(N)nc3C(F)(F)F)cc(N3CCOCC3)n2)[C@H]1CC#N
InChIKey: AIJDYIDNXVGOGC-MFKMUULPSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: A0A0G2K344
Assay: Inhibition of PI3Kalpha in rat Rat1 cells assessed as reduction in phosphorylation of AKT at Ser473 residue incubated for 1 hr by cellular assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 464.41, ALogP 2, HBA 10, HBD 1, PSA 143.38, QED 0.71
Compound (SMILES): COc1cc2c(NCC(N)=O)ccnc2cc1OCCCN1CCCC1
InChIKey: MWSFFEZXVVGRNQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 11014 nM (pChEMBL 4.960000038146973)
Descriptors: MW 358.44, ALogP 2.01, HBA 6, HBD 2, PSA 89.71, QED 0.67
Compound (SMILES): Nc1ncc(-c2cnn(C3COC3)c2)c2c1C(=O)N(C1CCCCC1)CC2
InChIKey: OBLCGNSTBZOGIQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 367.45, ALogP 2.43, HBA 6, HBD 1, PSA 86.27, QED 0.9
Compound (SMILES): CC(C)(C)OC(=O)NC(CSCc1ccc(Cc2ccccc2)cc1)C(=O)O
InChIKey: WPXYXULJPWEGDM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at yeast Gal4-fused human PPARgamma transfected in human HepG2 cells assessed as transactivation by measuring beta-galactosidase activity incubated for 20 hrs by luminometry
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 401.53, ALogP 4.49, HBA 4, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QCHDZAXUXHRQPA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 T315I mutant cytoplasmic domain expressed in baculovirus infected insect cells using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 561.61, ALogP 5.61, HBA 7, HBD 2, PSA 86.28, QED 0.3
Compound (SMILES): Cc1ccnc(SC(=O)c2cc3ccccc3[nH]2)n1
InChIKey: DNGGWSKNVQDVLA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 assessed as inhibition constant using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 269.33, ALogP 3.2, HBA 4, HBD 1, PSA 58.64, QED 0.57
Compound (SMILES): COc1cccc(C(=O)Nc2cccc([C@@]3(C)O[C@H]4CO[C@@H]5N4[C@H]3O[C@]5(C)c3cccc(NC(=O)c4cccc(OC)c4)c3)c2)c1
InChIKey: KCRJEMJYJAJRBB-SIJDRCJTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO-K1 cells assessed as inhibition of orexin-A-induced increase in calcium mobilization preincubated for 15 mins followed orexin-A stimulation by Fura-2-AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 621.69, ALogP 5.71, HBA 8, HBD 2, PSA 107.59, QED 0.26
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2cn(C(C)=O)c3ccccc23)n1
InChIKey: VOSZYUQTMJDLIF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by ELISA
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 574.13, ALogP 5.38, HBA 9, HBD 1, PSA 78.76, QED 0.33
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)N[C@H](C)CO)c3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RBSFIASCXZWSQM-KGLIPLIRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 448.53, ALogP 2.15, HBA 7, HBD 3, PSA 125.85, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc4nc(N)sc4n3)nn2)C[C@H]1C(=O)Nc1ccc(F)c(F)c1
InChIKey: NQRWHNMIXKRPES-DJJJIMSYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl T315I mutant (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 487.02 nM (pChEMBL 6.309999942779541)
Descriptors: MW 542.57, ALogP 4, HBA 10, HBD 2, PSA 141.15, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1)C(=O)N(C)[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: YOLXRZGSQUXDCT-BPAOWUMVSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated for 15 mins followed by substrate addition by fluroscence based assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1052.15
Compound (SMILES): CCNC(=O)Cc1ccc(Nc2cc(-c3c(F)cccc3F)nc3c2C(=O)NC3)nc1
InChIKey: VDBXBFGDCXCBAX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 423.42, ALogP 3.09, HBA 5, HBD 3, PSA 96.01, QED 0.57
Compound (SMILES): O=C(NCCCCCCCCCCCCS)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GLNAJCROLGVTFB-FYOUTLFMSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 993.33, ALogP 8.03, HBA 7, HBD 5, PSA 157.02, QED 0.04
Compound (SMILES): O=c1[nH]c2ccccc2n2c(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIKey: VPOAUPYVFYLBKV-UHFFFAOYSA-N
Target: Phospholipase A2, major isoenzyme (SINGLE PROTEIN), Sus scrofa
UniProt: P00592
Assay: Inhibition of porcine PLA2G1B
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 350.29, ALogP 3.26, HBA 6, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): CCCCn1c(-c2cccc(Oc3ccc(Cl)cc3)c2)nc2cc(N3CCN(CCCCc4c[nH]c5ccc(C#N)cc45)CC3)ccc21
InChIKey: ZUCQKBRSLQVOIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 = 11.67 nM (pChEMBL 7.929999828338623)
Descriptors: MW 657.26, ALogP 9.45, HBA 6, HBD 1, PSA 73.11, QED 0.13
Compound (SMILES): O=C(COc1ccc(Cl)cc1[N+](=O)[O-])NCC1CCN(Cc2ccccc2)CC1
InChIKey: JIGJRZZQZSNHLN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE by Ellman's spectrophotometric method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 417.89, ALogP 3.66, HBA 5, HBD 1, PSA 84.71, QED 0.52
Compound (SMILES): COc1ccc(CN(C)CCCNC(=O)c2ccc3ccccc3c2)cc1OC
InChIKey: NIOGNMQAKCQXTH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.5, ALogP 4.11, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CC(=O)c1ccc(N(Cc2ccccc2)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: AIKDGINMOYKRNL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 394.5, ALogP 4.6, HBA 4, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)C1CC(=O)N(Cc2ccco2)C1
InChIKey: LTOAWFRZXVPHAJ-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as [35S]GTPgammaS binding incubated for 1 hr by [35S]GTP-gammaS binding assay
Measurement: IC50 = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 462.89, ALogP 4.64, HBA 6, HBD 1, PSA 101.47, QED 0.45
Compound (SMILES): CCc1ccc(-c2nc3cc(NC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc3o2)cc1
InChIKey: WFEBALYYDASKIV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 421.84, ALogP 5.87, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1C(=O)c1sc(Nc2ccc(N3CCN(C)CC3)cc2)nc1N
InChIKey: BKXCJIBPKAKACH-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.61, ALogP 3.62, HBA 7, HBD 2, PSA 77.73, QED 0.77
Compound (SMILES): CCC(=O)NCCC(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cccc2ccccc12
InChIKey: CXCAEPKJKCTNQF-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 615.78, ALogP 3.28, HBA 5, HBD 5, PSA 145.5, QED 0.18
Compound (SMILES): CCN1C(=O)COc2c(CN3CCN(C(C)=O)CC3)cc(Nc3ncc(F)c(-c4ccc(F)cc4OC)n3)cc21
InChIKey: YKSDGHNGKNMUGI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) preincubated for 10 mins followed by ATP and substrate addition and measured after 60 mins by HTRF analysis
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 552.58, ALogP 3.58, HBA 8, HBD 1, PSA 100.13, QED 0.48
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2c(OC)cccc2OC)c(-c2cn(C)c(=O)c3cc(-c4cc(C)c(OCCO)c(C)c4)oc23)c1
InChIKey: NNMQMUMEXHIKFW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 648.73, ALogP 6.02, HBA 10, HBD 2, PSA 138.46, QED 0.17
Compound (SMILES): COc1cc(C(=O)N2CCCC2)ccc1-c1ccnc2[nH]c(C3CCN(C(C)=O)CC3)cc12
InChIKey: VEWWUOIYXXDOPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MCF7 cells assessed as reduction in RNA polymerase II phosphorylation at ser2 residue incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.55, ALogP 4.2, HBA 4, HBD 1, PSA 78.53, QED 0.65
Compound (SMILES): O=C(Nc1nccs1)C(c1ncn2c1C[C@@H](F)C2)n1cc2c(Cl)cc(-c3ccc(N4CCN(C5CC5)CC4)cc3)c(Cl)c2n1
InChIKey: MINSHXJSQFGWCQ-COBFLCELSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells measured after 4 hrs by HTRF assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 651.6, ALogP 6.07, HBA 9, HBD 1, PSA 84.11, QED 0.23
Compound (SMILES): COc1ccccc1C1(C(=O)Nc2ccn(-c3cncc(F)c3)n2)CC1
InChIKey: UTLKQCREIJUVMD-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 352.37, ALogP 3.09, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)CNC(=O)[C@H](CCC(=O)NC(C)(C)C)NC(=O)[C@H](CNC(=O)CCl)NC(=O)CN2CCOCC2)cc1
InChIKey: ZTUBIIRNEJCQDC-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome subunit beta-5c (unknown origin) using Ac-WLA-AMC as substrate and measured after 30 mins
Measurement: IC50 = 3851 nM (pChEMBL 5.409999847412109)
Descriptors: MW 652.19, ALogP -0.92, HBA 8, HBD 6, PSA 187.07, QED 0.12
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3Cc1ccccc1
InChIKey: BHVCUITYGHCEFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 278.36, ALogP 3.3, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): C=Cc1ccc(C[n+]2ccn(Cc3ccccc3)c2C)cc1.[Cl-]
InChIKey: YLIQTZAYGWIMGY-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 27.87 nM (pChEMBL 7.550000190734863)
Descriptors: MW 289.4, ALogP 3.82, HBA 1, HBD 0, PSA 8.81, QED 0.63
Compound (SMILES): CCOc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc12
InChIKey: KYJZLGNELFFVLY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Agonist activity at human TR beta LBD (202 to 461 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as induction of N-terminal biotinylated coactivator SRC2-3 peptide recruitment by alphascreen assay
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 486.48, ALogP 4.18, HBA 7, HBD 3, PSA 135.05, QED 0.3
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccc(F)cc1C(=O)NCc1ccc(O)c(O)c1
InChIKey: MADVKIJUDVHXOT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase I assessed as DNA relaxation using DNA pBR322 as substrate incubated for 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 400.84, ALogP 4.87, HBA 4, HBD 4, PSA 81.59, QED 0.46
Compound (SMILES): Cc1cc(C2CC2)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIKey: ZBXAYRHDZBOZCA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS stimulated human whole blood assessed as unbound concentration using kynurenine/tryptophan as substrate preincubated with compound for 15 mins followed by incubation with IFNgamma/LPS for 18 hrs by LC/MS/MS analysis
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 402.47, ALogP 4.98, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): CCC[C@H]1N(C(=O)c2c(C(F)(F)F)ccnc2OCC(=O)O)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIKey: BIOYIUCWUXXYBZ-NYFMKLKXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate pretreated with NADPH
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 788.76, ALogP 5.59, HBA 10, HBD 2, PSA 141.97, QED 0.21
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCC1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLSRTVQCOHVCTN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 338.48, ALogP 1.63, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(O)c(OC)c4)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
InChIKey: VMGKIGSBMUAARS-MBIQTBDCSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from mouse A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 590.59, ALogP 1.9, HBA 10, HBD 5, PSA 154.65, QED 0.2
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)[nH]c1c(NC(=O)C3CC3)nccc12
InChIKey: AMLAWNFGPZNOOW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 20820 nM (pChEMBL 4.679999828338623)
Descriptors: MW 513.62, ALogP 5.24, HBA 4, HBD 3, PSA 90.12, QED 0.3
Compound (SMILES): CNc1nc(NCc2ccccc2Cl)cc(-c2ccccn2)n1
InChIKey: QICGQVSBLJCONR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 325.8, ALogP 3.85, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1
InChIKey: HHJIZLMOCIYWJF-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 456.49, ALogP 3.97, HBA 5, HBD 1, PSA 75.94, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2cnn(Cc3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)c2n1
InChIKey: RUDWKSXJHGIFRL-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 116.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 451.49, ALogP 3.95, HBA 8, HBD 3, PSA 137.88, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: GPBKKOPWLZRWHJ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone from recombinant human mineralocorticoid receptor expressed in baculovirus infected insect cells incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 366.44, ALogP 4.04, HBA 3, HBD 1, PSA 66.48, QED 0.74
Compound (SMILES): O=S1(=O)N=C(NCc2ccc(OC(F)(F)F)cc2)Nc2ccc(Br)cc21
InChIKey: BFYZZSASBSVBIR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 450.24, ALogP 3.61, HBA 5, HBD 2, PSA 79.79, QED 0.75
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(N5CCOCC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: NYJMVCWYBMPHTD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.915 nM (pChEMBL 9.039999961853027)
Descriptors: MW 433.51, ALogP 3.59, HBA 6, HBD 2, PSA 88.29, QED 0.46
Compound (SMILES): O=C1CC(c2cccc(C(F)(F)F)c2)=NN1c1ccccn1
InChIKey: KRCBKGGEHPORIW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction in CHO-K1 cells transfected with PD-1-YFP/SHP-2-CFP and measured by FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 305.26, ALogP 3.24, HBA 3, HBD 0, PSA 45.56, QED 0.85
Compound (SMILES): CCCC[C@]1(CO)NC[C@@H](O)[C@@H]1O
InChIKey: WFWDQINWGQVJDA-HRDYMLBCSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 189.25, ALogP -0.77, HBA 4, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: IARHEIAXMNRIFP-HNNXBMFYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta5 subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.14
Compound (SMILES): O=C(NCCCCCc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: YMPXCOHABRQRBS-WBMMKZCBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as stimulation of calcium mobilization by calcium mobilization assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 532.6, ALogP 2.32, HBA 10, HBD 5, PSA 154.65, QED 0.18
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(C(=N)N)cc3)c2)CC1
InChIKey: PZUMYGZUFLLTBN-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 646.82, ALogP 2.9, HBA 6, HBD 7, PSA 207.35, QED 0.13
Compound (SMILES): CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WPIVDYCRNVUSIY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 313.43, ALogP 0.86, HBA 5, HBD 4, PSA 131.31, QED 0.32
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)F)cc3)[nH]c2c1=O
InChIKey: LDROORXQLOXQKW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 352.35, ALogP 1.15, HBA 6, HBD 2, PSA 117.68, QED 0.68
Compound (SMILES): C/C(=C\[N+](=O)[O-])c1cccc(Oc2ccccc2)c1
InChIKey: WUSDDAHHKDAWMQ-VAWYXSNFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 in HEK-Blue hTLR4 cells assessed as inhibition of LPS-induced receptor activation preincubated with LPS followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.27, ALogP 4.12, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): Cc1cc(C(=O)O)ccc1CN1CCC[C@H](O[C@@H](CC(C)(C)O)c2cc(Cl)cc(Cl)c2)[C@@H]1c1ccccc1
InChIKey: SEJIBJGWKIOLKH-AWCRTANDSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Activation of cGMP induced partially activated state recombinant PKG1alpha (unknown origin) using Glass-tide peptide substrate incubated for 30 mins followed by ATP addition and measured after 2 hr in presence of cGMP by ADP-GLO Max Assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 556.53, ALogP 7.62, HBA 4, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CC(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: PUNNVYJLAAHMSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant His-tagged HIV-1 NL4-3 integrase expressed in Escherichia coli BL21 pLys using GTGTGGAAAATCTCTAGCA/ACTGCTAGAGATTTTCCACAC as DNA substrate incubated for 2 hrs by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.32, ALogP 3.09, HBA 4, HBD 1, PSA 76.37, QED 0.74
Compound (SMILES): COc1cc2c3ncc(-c4c(C)nnn4C)cc3n([C@H](c3ccccc3)C3CCOCC3)c2cc1C(C)(C)O
InChIKey: UIPXOWRIGWYKQR-SSEXGKCCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 525.65, ALogP 5.55, HBA 8, HBD 1, PSA 87.22, QED 0.31
Compound (SMILES): O=C(O)C(=O)O.c1ccc(N2CCN(CCCn3cnc4ccccc43)CC2)cc1
InChIKey: CQYZWWNFYPIWGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3R receptor expressed in HEK293T cell membrane incubated for 1 hr by MicroBeta scintillation counting method
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.44, ALogP 3.25, HBA 4, HBD 0, PSA 24.3, QED 0.72