lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1cccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)c1
InChIKey: VIKITUOGPNUKFY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal IDO1 expressed in Escherichia coli BL21 A1 cells using L-tryptophan as substrate measured after 30 mins by HPLC analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.33, ALogP 5.21, HBA 5, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): CC(O)c1nccn1CCc1ccc(Cl)cc1
InChIKey: GMQIHVGEKZXPJE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of (S)-N-(2-(N-(3-biphenyl-4-ylcarboxamido-4-(hydroxyamino)-4-oxobutyl)sulfamoyl)ethyl)-3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-5-carboxamide fluorescent probe from histidine tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of fluorscein probe measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 250.73, ALogP 2.83, HBA 3, HBD 1, PSA 38.05, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: VVUQYODTFVQFHP-BQTHWIKSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 352.31, ALogP -2.38, HBA 10, HBD 5, PSA 185.71, QED 0.4
Compound (SMILES): Cl.N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(C(=O)NCc6cncnc6)cc45)cc23)C1
InChIKey: ZEJZYNWWSBPCNF-FSRHSHDFSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 496.55, ALogP 3.56, HBA 7, HBD 3, PSA 125.71, QED 0.34
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc([C@@H]5C[C@@H](F)CN5C)cn4)n3)cc12
InChIKey: MSNZEHCCRXNMBZ-WBVHZDCISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by plate-based planar patch clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 449.49, ALogP 2.44, HBA 9, HBD 2, PSA 105.27, QED 0.48
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccc(Cl)c1
InChIKey: BETFTEFXCDVDHP-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OC)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O
InChIKey: UXDKWMOSJYFNNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR T790M/L858R mutant (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.52, ALogP 5.2, HBA 8, HBD 3, PSA 114.65, QED 0.29
Compound (SMILES): O=C(CN1CCc2ccc(F)cc21)N1CCCC1
InChIKey: VTMJUDFKGWCUES-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-NMS from muscarinic M3 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 248.3, ALogP 1.81, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: SGPWCCRYWGDWPY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 550.64, ALogP 4.11, HBA 9, HBD 2, PSA 139.59, QED 0.28
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccncc12
InChIKey: BSOULYWSPPMXDY-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): FC(F)Sc1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: CTTRZYCHOADLNP-JTQLQIEISA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.45, ALogP 5.12, HBA 5, HBD 3, PSA 65.63, QED 0.38
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2n1
InChIKey: CUWZYIIUHANOOC-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): COc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: AIPDYBCWUMJJDC-LFIBNONCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 353.43, ALogP 5.55, HBA 4, HBD 1, PSA 47.04, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: TWJVTBLXKNKWSB-FMCGGJTJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 332.37, ALogP 4.4, HBA 2, HBD 0, PSA 15.6, QED 0.76
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(=O)N(C)C)nn2)c1OC
InChIKey: YRGAWFHWYYVABX-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 490.52, ALogP 2.1, HBA 9, HBD 3, PSA 151.33, QED 0.43
Compound (SMILES): CCCCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: HEWRXXLHNPMREQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 323.48, ALogP 3.26, HBA 4, HBD 2, PSA 67.15, QED 0.72
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: NAQIPIOFNXTKIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR using 4EBP1 as substrate after 120 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 406.45, ALogP 3.07, HBA 6, HBD 3, PSA 108.48, QED 0.61
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12)NO
InChIKey: DGACHWPRSSQBRX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 386.48, ALogP 4.08, HBA 5, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): CC(=O)N(C)c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1
InChIKey: YZEMWSBQZKHSLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor (unknown origin)
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 425.5, ALogP 4.6, HBA 5, HBD 0, PSA 58.81, QED 0.52
Compound (SMILES): CCCCOC(=O)CC1c2cc(C)cc(C)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OEZVKLHHUVAVOP-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 483.51, ALogP 4.94, HBA 5, HBD 0, PSA 80.75, QED 0.43
Compound (SMILES): Cc1c(CNc2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: HWLMUXYCTGZUML-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 521.62, ALogP 5.26, HBA 6, HBD 4, PSA 114.61, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)CCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: DTYFUDJQBIEZCX-LFVJCYFKSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/N-terminal GST-tagged recombinant human NCoR2 (395 to 489 residues) co-expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 449.31, ALogP 2.64, HBA 6, HBD 5, PSA 137.04, QED 0.14
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(CNC(=O)c3sc4ccccc4c3OCc3ccccc3)c2)cc1OC
InChIKey: SMVLTUXESQYWTR-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 552.65, ALogP 6.68, HBA 6, HBD 2, PSA 85.89, QED 0.2
Compound (SMILES): COc1cccc(CN2CCC(Nc3c(C(=O)NC4CC4)cnc4[nH]ccc34)CC2)c1
InChIKey: RWRVMMQVVSXYFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.53, ALogP 3.54, HBA 5, HBD 3, PSA 82.28, QED 0.55
Compound (SMILES): Nc1cc([C@H](CCOCc2ccccc2)c2ccccc2)c2nn[nH]c2n1
InChIKey: GNBHYSWAZWACPR-QGZVFWFLSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 359.43, ALogP 3.67, HBA 5, HBD 2, PSA 89.71, QED 0.49
Compound (SMILES): O=C(Nc1cc2cc(-c3cncs3)ccc2cn1)C1(F)CCCCC1
InChIKey: DZIRRGIBESUXBL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 4.97, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: MPOVNMQJTKXOAG-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 479.56, ALogP 2.87, HBA 7, HBD 2, PSA 121.36, QED 0.52
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccc(F)cc1
InChIKey: IKWQWSKSKJKRIZ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.33, ALogP 1.81, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): CC(C)C(/C=C1\SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: SIHNGHGMKNMOEZ-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 422.48, ALogP 4.94, HBA 4, HBD 2, PSA 79.03, QED 0.58
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCS/C3=N/C#N)o2)cc1
InChIKey: ZTCMBLQAVPZEHR-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U-937 cells derived PDE4D using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 311.37, ALogP 3.28, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): Cc1ccc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)cc3)c(=O)n2n1
InChIKey: KAQUKHDGAARCSA-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 345.79, ALogP 1.73, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Cc1nn(C)cc1-c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: PCDLASLXDUVOPP-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.49, ALogP 4.52, HBA 6, HBD 3, PSA 83.45, QED 0.42
Compound (SMILES): COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
InChIKey: CIZOSCVUGRBXEZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 407.49, ALogP 4.21, HBA 6, HBD 0, PSA 51.91, QED 0.51
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(O)cc4)cc23)c1F
InChIKey: QCFRDDTZAXOJRF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: NANMKYQQTXRMJO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 584.54, ALogP 4.97, HBA 7, HBD 2, PSA 96.45, QED 0.37
Compound (SMILES): CN1CCN(CC2Cc3cc(Cl)ccc3O2)CC1
InChIKey: RNUOFCMNVAUGMR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Histamine from human histamine 3 receptor transfected in HEK293T cells incubated for 16 hrs by liquid scintillation counter analysis
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.77, ALogP 1.89, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC[C@H](C)CO)CC3)nc12
InChIKey: XUEPZMOPXCQOLW-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 437.45, ALogP 2.28, HBA 9, HBD 1, PSA 112.25, QED 0.56
Compound (SMILES): CC(C)c1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: IZCJJYPBJDKVSI-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 660.82, ALogP 6.61, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): CNCC[C@H](Oc1cccc(N2CCN(C)c3ncccc3C2=O)c1)c1cccs1
InChIKey: UYQPTSPEQOJDJK-FQEVSTJZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 422.55, ALogP 3.97, HBA 6, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): O=C(SCCc1ccc(O)cc1)SCc1ccccc1
InChIKey: PFQCHQAIVRVJAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.44, ALogP 4.72, HBA 4, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: CJLSMARBIMWEEM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 92.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.59, ALogP 1.34, HBA 5, HBD 4, PSA 147.46, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cc(F)cc(-c2ncc(C(=O)N(C)C)cn2)c1OC
InChIKey: FWRUAGWEKWPRAU-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 508.51, ALogP 2.23, HBA 9, HBD 3, PSA 151.33, QED 0.42
Compound (SMILES): N#Cc1ccc(Nc2cc(NCCCc3ccccc3)nc(-c3ccccc3)n2)cc1
InChIKey: FQZCMALWZKOTSE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as potentiation of SN-38-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 405.51, ALogP 5.8, HBA 5, HBD 2, PSA 73.63, QED 0.36
Compound (SMILES): CC(C)[C@@H]1CC[C@H](Nc2nccc(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FFNYRLQYKOHGDF-YOEHRIQHSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.81, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): C/C(=N\NC(N)=S)c1nnn(-c2ccc(C(=O)O)cc2)c1C
InChIKey: CEYOMRXFAPHFIJ-VIZOYTHASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by colorimetric analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 318.36, ALogP 0.83, HBA 6, HBD 3, PSA 118.42, QED 0.43
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1cccc([N+](=O)[O-])c1
InChIKey: OHTLCRCIBFEGFP-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccc([N+](=O)[O-])cc2O1
InChIKey: KGERICSLPNAGOM-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 transfected in HEK293 cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccccc3)cnc2O1
InChIKey: BEUBCPQEVZGSKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 259.29, ALogP 2.44, HBA 4, HBD 0, PSA 56.26, QED 0.74
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCO.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: SYXRTOKEPPZITH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 597.58, ALogP 6.12, HBA 9, HBD 3, PSA 131.48, QED 0.16
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(F)cccc12
InChIKey: DANHPTZRLVRGSN-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 339.42, ALogP 3.49, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CS(=O)(=O)N1CCC[C@@H]1CNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: SXEJGTMLSPHRPR-SNVBAGLBSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 443.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 477.32, ALogP 2.06, HBA 8, HBD 3, PSA 132.95, QED 0.25
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n2cc(C(=O)N3CCCC3)nc12
InChIKey: HHCHQSDJGQGHPG-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/GST-tagged cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using ULight-elF4E-binding protein 1 peptide as substrate measured after 30 mins by LANCE assay
Measurement: IC50 = 150.3 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.59, ALogP 3.18, HBA 9, HBD 2, PSA 107.76, QED 0.4
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FMSRRVOJFSAXHJ-YRUIFXMOSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1210.45
Compound (SMILES): C=CC(=O)N1CCC=C(c2ccc(C(C(=O)Nc3cc(C4CC4)[nH]n3)C(C)C)cc2)C1
InChIKey: MHGIJKPXAGPHGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Binding affinity to CDK13 (unknown origin) by TR-FRET assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.54, ALogP 4.47, HBA 3, HBD 2, PSA 78.09, QED 0.65
Compound (SMILES): C=C(C)c1cccc([C@H](CC(=O)O)C(=O)N2CC[C@@H](CCc3ccc4c(n3)NCCC4)C2)c1
InChIKey: HLYAJAMUFRQZFN-DVECYGJZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphavbeta5 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.58, ALogP 4.51, HBA 4, HBD 2, PSA 82.53, QED 0.62
Compound (SMILES): O=C(Cn1c(CCCNS(=O)(=O)c2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: SCMDTPACNZUKIB-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK293 cells assessed as reduction in MDP-induced NF-kappaB activation preincubated for 1 hr followed by MDP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 488.61, ALogP 4.07, HBA 5, HBD 2, PSA 93.09, QED 0.35
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccnc3)ccc12
InChIKey: NSUOMXJJQZTYBL-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.46, ALogP 4.87, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(-n3c(N)c(C(N)=O)c4nc5ccccc5nc43)cc2)cc1
InChIKey: SPRFNSGKUBFUBO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of wild-type human ABL2 (A248 to G542 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 573.66, ALogP 5.69, HBA 8, HBD 4, PSA 158.77, QED 0.21
Compound (SMILES): O=C(NC(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)(COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)COCc1cn(CCOCCOc2ccc(-c3cn(C[C@H]4NC[C@@H](O)[C@H]4O)nn3)cc2)nn1)c1cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)cc(C(=O)NC(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)(COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)COCc2cn(CCOCCOc3ccc(-c4cn(C[C@H]5NC[C@@H](O)[C@H]5O)nn4)cc3)nn2)c1
InChIKey: NCWNCLLUJRRPFV-YLLYDAKKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human recombinant lysosomal GCase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometry based Lineweaver-Burk plot analysis
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 4366.69
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cc2c1C(=O)N(C1CCOCC1)C2
InChIKey: SBPWCWSYXNIZNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at S473 residue incubated for 60 mins measured after 120 mins by by alphalisa assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 424.5, ALogP 4.74, HBA 4, HBD 1, PSA 71.11, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MJXVFNGJUPLAIL-IELUGKPASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 1041.18
Compound (SMILES): Fc1ccc(Cc2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)cc1
InChIKey: YNHYKEIIJAKBHQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation at Tyr 1234/Tyr1235 residues in human NCI-H1993 cells incubated for 4 hrs by HTRF assay
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.45, ALogP 4.08, HBA 4, HBD 2, PSA 58.53, QED 0.57
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1C(F)(F)F)c1ccc2ccccc2c1
InChIKey: JWPZUFWVTLYATO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from rat cerebral cortex 5HT1A receptor measured after 15 mins by liquid scintillation counter method
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 438.49, ALogP 5.78, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4ccccc4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: IQQUVJBGNIMKLK-QFIPXVFZSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 453.59, ALogP 4.25, HBA 6, HBD 1, PSA 63.05, QED 0.47
Compound (SMILES): COc1cc(OCCNCCCF)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: HLXXBNRPTGQHBZ-DWXRJYCRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 green reagent from human GST-tagged ERalpha LBD (282 to 595 residues) expressed in baculovirus infected insect cells incubated for 1 hrs by TR-FRET Lanthascreen assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.59, ALogP 4.74, HBA 5, HBD 2, PSA 62.41, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2c(NCC(F)F)ccnn2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: JZXTXRQFIPRKQR-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 460.36, ALogP 2.34, HBA 8, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Cl.O=C(NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1)C1COCCO1
InChIKey: CSEHMUDPTFTCOV-CNANLMALSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 372.82, ALogP 1.29, HBA 5, HBD 2, PSA 68.82, QED 0.83
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NCc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: RXOOADSEUCHRBT-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.26, ALogP 3.29, HBA 8, HBD 2, PSA 115.04, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2cc(CCCC(=O)O)c3ccccc32)CC1
InChIKey: YZCQTZCKJQJPLF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha1B receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.6, ALogP 4.66, HBA 5, HBD 1, PSA 57.94, QED 0.43
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCC[C@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: IAKOWOFORBBMRO-CGPQYYKRSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX and 10% FBS by fluorescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4517.27
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(Cl)ccc4n3)C2)cc1
InChIKey: KACPNCDTDQJOPU-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.89, ALogP 3.73, HBA 5, HBD 2, PSA 87.22, QED 0.61
Compound (SMILES): CCC(C)c1ccc(NC(=O)CCCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: HZQQBYMUTFXWCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): CCC(=O)Nc1cn2nc(-c3cc(C)c4c(c3)CN([C@@H](C)C3CC3)C4=O)ccc2n1
InChIKey: JBQPEQUJYSALIP-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 403.49, ALogP 3.81, HBA 5, HBD 1, PSA 79.6, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: YEAXVWBSYFHNJM-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.4, ALogP 1.93, HBA 3, HBD 2, PSA 81.99, QED 0.81
Compound (SMILES): C[C@@](O)(Cn1cc(F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YDRMSDHDYRAUBR-CQSZACIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.28, ALogP 2.3, HBA 5, HBD 2, PSA 90.94, QED 0.82
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)c1
InChIKey: GJCCAQRBDJDLIT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.45, ALogP 4.29, HBA 6, HBD 4, PSA 100.2, QED 0.53
Compound (SMILES): CCOC(=O)c1c(NC(=S)Nc2ccc(N)cc2)sc2c1C(C)CCC2
InChIKey: IZZFHYWMIIKVHZ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.55, ALogP 4.76, HBA 5, HBD 3, PSA 76.38, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: WTGODXTULSTYNY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.29, ALogP 2.67, HBA 4, HBD 2, PSA 66.63, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cncc(Br)c1
InChIKey: RJRIHEGJRAJLIX-HNNXBMFYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.24, ALogP 1.82, HBA 4, HBD 2, PSA 94.88, QED 0.74
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1ccc(C=C2C(=O)c3ccccc3C2=O)o1
InChIKey: NLEPGQFWBLATKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Competitive inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at 3 to 9 uM measured by Lineweaver-Burk plot
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.35, ALogP 4.42, HBA 4, HBD 1, PSA 84.58, QED 0.55
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(/C=C/c3ccccc3)ccc12
InChIKey: FZSBBVITTQBXAV-SGQUHAKNSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.51, ALogP 5.98, HBA 4, HBD 3, PSA 65.63, QED 0.32
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: MPAVXYLHUSVJHL-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.39, ALogP 4.31, HBA 3, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)ccc1O
InChIKey: SEYBOOOGSOESAD-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.38, ALogP 4.68, HBA 5, HBD 2, PSA 87.74, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: UOTCVIGMRAGUJV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.56, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(F)(F)F)c(-c3cn(C4COC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CKXXVJHURHIMOT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using biotinylated TK peptide as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 609.65, ALogP 5.56, HBA 9, HBD 2, PSA 96.78, QED 0.21
Compound (SMILES): COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: ISUBFMQRGSCEHL-AWEZNQCLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Allosteric inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as reduction in 2-HG production incubated for 48 hrs by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 375.47, ALogP 2.84, HBA 5, HBD 2, PSA 91.76, QED 0.79
Compound (SMILES): O=C(Nc1ccc2c(c1)Oc1ncccc1C(=O)N2c1ccncc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NQHGDUGVQSAKOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 525.87, ALogP 6.88, HBA 5, HBD 2, PSA 96.45, QED 0.3
Compound (SMILES): Cc1ccc(-c2cnc(N)c(C(=O)NC3CCCCC3)n2)cc1
InChIKey: CATARNNGBNYRJP-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGLPLFVQRTVART substrate in presence of [gamma33P] ATP measured after 20 min
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.4, ALogP 3.1, HBA 4, HBD 2, PSA 80.9, QED 0.91
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3cccc(Cl)c3)ccc12)NO
InChIKey: BVTLZLSEAFFVQW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC2 (1 to end residues) expressed in sf9 insect cells using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 414.89, ALogP 4.67, HBA 4, HBD 4, PSA 107.11, QED 0.23
Compound (SMILES): C[C@@H](Nc1ccc2[nH]nc(/C=C/c3ccccn3)c2c1)c1cc(F)cc(F)c1
InChIKey: ZHOXAGNPCZTRBN-HZRUHFOJSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TrkB (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 376.41, ALogP 5.58, HBA 3, HBD 2, PSA 53.6, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)NCCCCNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)[O-])c3)cc2-c2ccc(C)cc2)cc1
InChIKey: TVHNRXDZDSLSJZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of murine COX-2 assessed as [14C] arachidonic acid remaining using [14C] arachidonic acid as substrate preincubated for 20 mins followed by substrate addition measured after 30 sec by thin layer chromatography assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 923.13, ALogP 5.91, HBA 9, HBD 2, PSA 140.86, QED 0.1
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: JNEKRCCXHUFBPL-GLEMDPEOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1034.23
Compound (SMILES): O=C(O)C[C@H]1CCCN(CC(O)c2ccc3c(c2)CCc2c(-c4noc(-c5ccccc5)c4C(F)(F)F)noc2-3)C1
InChIKey: WPYIPANVGQXPAV-LIXIDFRTSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 567.56, ALogP 6, HBA 7, HBD 2, PSA 112.83, QED 0.28