lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)ccc1OCCCN1C(=O)c2ccccc2C1=O
InChIKey: JESQIAFLRIJREG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 559.07, ALogP 6.47, HBA 7, HBD 1, PSA 85.17, QED 0.19
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3F)CC2)cc1
InChIKey: HKXCQGLEVODOAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 476.57, ALogP 5.49, HBA 5, HBD 1, PSA 42.32, QED 0.37
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ncccc1N1CC[C@H](F)C1)CCC(C)(C)C2
InChIKey: HOOUZQRGVVLXOC-AWEZNQCLSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 418.94, ALogP 4.07, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(F)ccc31)C2
InChIKey: SUHPRCQYTXOSRF-ODAJSGAPSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 491.55, ALogP 4.88, HBA 7, HBD 1, PSA 93.26, QED 0.4
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CC[C@@H](O)C2)cc1
InChIKey: UNEWFLJRNQWALM-TZRRMPRUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 487.6, ALogP 4.11, HBA 5, HBD 1, PSA 82.44, QED 0.64
Compound (SMILES): O=C(CCN(Cc1ccccc1)Cc1ccccc1)NO
InChIKey: GQOYLESXUHXUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.36, ALogP 2.58, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)CCCC6)n3)nc2)CC1
InChIKey: UBYXZTIDJPASEM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 504.59, ALogP 4.38, HBA 8, HBD 1, PSA 75, QED 0.42
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)OC1(CC1)CN3S(C)(=O)=O
InChIKey: PIDBXHZRDRHTMU-CYBMUJFWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 458.51, ALogP 3.99, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): NS(=O)(=O)Cc1ccc(NC(=O)C2CCN(C(=O)OCc3cc(Cl)cc(Cl)c3)CC2)cc1
InChIKey: SVGJKGIROLLCKF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 500.4, ALogP 3.77, HBA 5, HBD 2, PSA 118.8, QED 0.63
Compound (SMILES): CC1CCC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: PFDBNPNOCYZVAO-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 358.39, ALogP 3.44, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)C(=O)C2c2ccccc2)cc1
InChIKey: MOPJXEDQQIUQNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 76.39 nM (pChEMBL 7.119999885559082)
Descriptors: MW 574.68, ALogP 4.53, HBA 6, HBD 0, PSA 108.9, QED 0.33
Compound (SMILES): c1ccc(CCCCCN2CCc3ccccc3CC2)cc1
InChIKey: BQCRBCREDDLZFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 293.45, ALogP 4.5, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): C[C@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1
InChIKey: QVXAHGDCGJXOPS-KUHUBIRLSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 333.46, ALogP 4.57, HBA 3, HBD 1, PSA 41.04, QED 0.76
Compound (SMILES): C[C@@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
InChIKey: QLFMORYXGWIMQM-DRLTZOBCSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 = 2636 nM (pChEMBL 5.579999923706055)
Descriptors: MW 437.63, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)N(Cc1ccccc1)CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: QWOGGKOXKDJAAS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 470.59, ALogP 5.05, HBA 4, HBD 1, PSA 62.54, QED 0.35
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3I)ccc21
InChIKey: RTJXZDSSMAYJQX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 77890 nM (pChEMBL 4.110000133514404)
Descriptors: MW 587.43, ALogP 4.62, HBA 4, HBD 2, PSA 70.67, QED 0.31
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
InChIKey: XXNYNIVJQWOJIU-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 445.28, ALogP 6.35, HBA 4, HBD 1, PSA 64.36, QED 0.39
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DBBKLJOYGVTYCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.92, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)CN[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c1O
InChIKey: VGMCIAYHZHFPDM-BJPPMWOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 110.25 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.4, ALogP 2.66, HBA 5, HBD 3, PSA 82.95, QED 0.48
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(C)C)CC3)c1
InChIKey: DTKPJIOLCJHUJY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 559.71, ALogP 4.77, HBA 9, HBD 1, PSA 107.06, QED 0.38
Compound (SMILES): O=C(NCc1ccccc1-n1cccn1)c1nn(-c2ccccc2)c(-c2ccccc2)c1Br
InChIKey: PYIIKMACNHNPIO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 498.38, ALogP 5.42, HBA 5, HBD 1, PSA 64.74, QED 0.34
Compound (SMILES): Cc1n[nH]c2c1[C@@H](c1ccc(OCc3ccccc3Cl)cc1)S[C@@H](C)C(=O)N2
InChIKey: IPRWWYKLQATODP-ORAYPTAESA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of recombinant Trypanosoma cruzi Tulahuen CYP51 expressed in Escherichia coli JM109 cell membranes assessed as inhibition of microbe growth by fluorescence based analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 413.93, ALogP 5.11, HBA 4, HBD 2, PSA 67.01, QED 0.62
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)cc2)cc1
InChIKey: XWYLEVNGSMGPPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 360.46, ALogP 4.21, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): COCCCN1CCC(CNC(=O)c2cccn3c(Cl)c(C(C)C)nc23)CC1
InChIKey: CUTFDGRELBQGGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 406.96, ALogP 3.59, HBA 5, HBD 1, PSA 58.87, QED 0.68
Compound (SMILES): COc1cccc(CNS(=O)(=O)c2cnc3ccc(-c4ccc(S(C)(=O)=O)cc4)nn23)c1
InChIKey: ISQFLQDNTREWPD-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 472.55, ALogP 2.29, HBA 8, HBD 1, PSA 119.73, QED 0.44
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccccc34)c12
InChIKey: BFPGYGQGGBHUJW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 423.48, ALogP 5.85, HBA 5, HBD 2, PSA 92.62, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)NS(=O)(=O)C(F)(F)F)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: HMIXLUCXVAYVRT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 604.7, ALogP 7, HBA 5, HBD 3, PSA 107.61, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCCOc1ccccc1)CC2
InChIKey: FADZORQBWQJMPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 356.42, ALogP 3.35, HBA 5, HBD 1, PSA 75.84, QED 0.47
Compound (SMILES): Cc1cccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)c1
InChIKey: YWJQPKAOORFIOH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 348.45, ALogP 3.49, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCc1nccn1CC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
InChIKey: IMQFUBXBYVBNLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.18 nM (pChEMBL 8.5)
Descriptors: MW 327.79, ALogP 1.63, HBA 5, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): Cn1nccc1C1NCCOC1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: GMXOBFHPACKZIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 458.47, ALogP 1.42, HBA 10, HBD 2, PSA 120.26, QED 0.57
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1
InChIKey: JOBRATSASDSLNY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 553.6, ALogP 0.92, HBA 11, HBD 0, PSA 122.05, QED 0.42
Compound (SMILES): CC(=O)c1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: HDLYOPACJHPCFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human purified MAO-A expressed in insect cell membranes assessed as reduction in conversion of kynuramine to 4-hydroxyquinoline by spectrophotometric assay
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 309.39, ALogP 4.18, HBA 2, HBD 3, PSA 56.92, QED 0.5
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: XPAFSYNIRYKCNP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 490.65, ALogP 5.04, HBA 7, HBD 1, PSA 63, QED 0.5
Compound (SMILES): COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1
InChIKey: MGFKXUGZODTPSK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 550.65, ALogP 1.33, HBA 14, HBD 1, PSA 133.86, QED 0.27
Compound (SMILES): CC(=O)Nc1cc(C)c(CCS(=O)(=O)N2CCC3(CC2)N=C(C2CCCCC2)NC3=O)c(C)c1
InChIKey: LHLQICQGNYYIJW-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTHR1 expressed in HKRKB7 cells assessed as accumulation of intracellular cAMP after 20 mins by enzyme immunoassay
Measurement: EC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 488.65, ALogP 3.08, HBA 5, HBD 2, PSA 107.94, QED 0.64
Compound (SMILES): Cc1cc(C)c(C)c(OCCOCCN2CCN(CCO)CC2)c1.Cl.Cl
InChIKey: REUGVMGBYVSAJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 3142 nM (pChEMBL 5.5)
Descriptors: MW 336.48, ALogP 1.62, HBA 5, HBD 1, PSA 45.17, QED 0.69
Compound (SMILES): CNc1cc(CCCCOc2ccc(NC(=S)NCCCn3cncc3C)cc2OC)ccn1
InChIKey: HJQIWLQVPYBYLU-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 482.65, ALogP 4.42, HBA 7, HBD 3, PSA 85.26, QED 0.24
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(OCC(=O)NCCCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: JXEMZKZYSVZRID-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at recombinant human adenosine A2B receptor expressed in CHO cell membranes assessed as inhibition of NECA-induced cAMP accumulation preincubated for 1 hr followed by NECA induction measured after 5 mins in presence of [3H]cAMP and bovine cAMP-binding protein by liquid scintillation counting method
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 461.52, ALogP 2.62, HBA 6, HBD 3, PSA 121.87, QED 0.31
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2ccc(Br)cn12)C1CCCCC1
InChIKey: ZGCKDVLTMBIQTH-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 404.33, ALogP 5.34, HBA 4, HBD 1, PSA 46.4, QED 0.64
Compound (SMILES): CC(C)(C)n1cc(Nc2nc(N)cc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cn1
InChIKey: CZUSJHJBFXVECD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.62, ALogP 5.23, HBA 9, HBD 3, PSA 123.88, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)N2C[C@@H](C)N(c3nc(N)nc4scnc34)[C@@H](C)C2)cc1
InChIKey: IAORSXVLRCZRKR-TXEJJXNPSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 413.51, ALogP 2.81, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c1C
InChIKey: NAILZXWBWDHVDD-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.87, ALogP 6.36, HBA 3, HBD 1, PSA 51.46, QED 0.45
Compound (SMILES): Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2c(cnn2C2COC2)c1=O
InChIKey: NGQRZDZGKXMNTL-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human recombinant ALDH1A2 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.49, ALogP 3.89, HBA 7, HBD 0, PSA 61.94, QED 0.36
Compound (SMILES): Cc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1
InChIKey: ICWSUXALMHGHSB-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 328.37, ALogP 2.2, HBA 4, HBD 3, PSA 89.87, QED 0.54
Compound (SMILES): O=C(NC[C@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: SGEZELHMEQVNFY-NRFANRHFSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 480.96, ALogP 4.49, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): c1ccc(COc2cccc3ccnc(Nc4cccnc4)c23)cc1
InChIKey: HOMFOSHLQMTLSR-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.95, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): CC(C)Nc1cc(-c2c(-c3ccccc3)nnn2Cc2ccccc2)ccn1
InChIKey: SEGYXNWNGMHLAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase HOG1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P32485
Assay: Inhibition of Saccharomyces cerevisiae GFP-fused GST-tagged Hog1 kinase activity using biotinylated peptide DVPG-T-PSDKVIT as substrate in presence of [32gammaP]-ATP
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 369.47, ALogP 4.88, HBA 5, HBD 1, PSA 55.63, QED 0.53
Compound (SMILES): O=C(O)c1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc4ccccc4c3)c3ccccc3C2=O)cc1
InChIKey: BOUGCFLCXZGDOC-OLFWJLLRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using YRRAAVPPSPSLSRHSSPHQS(p) EDEEE substrate peptide and [gamma-33P-ATP] incubated for 40 mins by scintillation counting method
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 482.52, ALogP 4.91, HBA 5, HBD 2, PSA 112.9, QED 0.42
Compound (SMILES): Fc1cccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)c1
InChIKey: LXJQUSCIXJJMCJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 297.38, ALogP 2.54, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: KTQKHIKEYBROHW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 636.68, ALogP 4.49, HBA 9, HBD 3, PSA 134.78, QED 0.22
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnc(C(N)=O)nc3)ccc2N1C(C)=O
InChIKey: PIUMKICQOBWTIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.5, ALogP 3.39, HBA 5, HBD 1, PSA 92.42, QED 0.69
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2cc(F)ccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: BNMORDXQPYWZBW-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): C[C@@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H](O)[C@@H]2O
InChIKey: ADJURXYYBZJFNA-RZYRLLJHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.4, ALogP 0.7, HBA 8, HBD 3, PSA 126.43, QED 0.6
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCC(Oc3ccc(Cl)cc3)CC1)C2
InChIKey: YRWDPUXXVQWYCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cell membranes after 1 hr at 37 degC by microbeta scintillation counting analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.96, ALogP 3.78, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): N#Cc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: QMAFKQDACCCYIM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.36, ALogP 4.42, HBA 6, HBD 1, PSA 83.97, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(CN2CCCCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: ANUAOWFSFJHYMP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 462.98, ALogP 4.33, HBA 7, HBD 1, PSA 66.82, QED 0.65
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccno2)cc1
InChIKey: JVHYBXVQYDVUSC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.5, ALogP 4.43, HBA 5, HBD 1, PSA 84.67, QED 0.64
Compound (SMILES): COc1ncc(-c2ccc(N)nc2)cc1NS(=O)(=O)c1ccccc1
InChIKey: XSIWPNBUXIIUPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2062 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 107.2, QED 0.73
Compound (SMILES): CC(C)c1nc(C(=O)NNC(=O)c2ccccn2)cs1
InChIKey: RKBZPROPIWDSKA-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.35, ALogP 1.74, HBA 5, HBD 2, PSA 83.98, QED 0.84
Compound (SMILES): Cc1ccc2[se]c(=O)ccc2c1
InChIKey: VFUFROVJDAIBQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.13
Compound (SMILES): CC(C)(C)c1ccc2c(c1)CN(c1cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c1CO)C2=O
InChIKey: ZSVSYGPMYWERAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 565.68, ALogP 4.65, HBA 9, HBD 3, PSA 129.73, QED 0.31
Compound (SMILES): CCCCC1(F)CN(C(=O)c2sc3nnc(C)c(C)c3c2N)C1
InChIKey: HPVPCIMCSUQMOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 336.44, ALogP 3.24, HBA 5, HBD 1, PSA 72.11, QED 0.93
Compound (SMILES): CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nn12
InChIKey: GTHGSJGOJCVXEE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 439.52, ALogP 2.82, HBA 7, HBD 3, PSA 121.61, QED 0.37
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: OKMNJCSWWXNIJM-FPBFHTFZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 1558.93
Compound (SMILES): CC(C(=O)NCCOc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ZALRHFHOXJTXDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 233.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 442.51, ALogP 3.44, HBA 4, HBD 2, PSA 98.49, QED 0.52
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1
InChIKey: HEKJYZZSCQBJGB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Competitive inhibition of VMA intein chitin binding domain-fused p300 HAT domain M1652G mutant (unknown origin) expressed in Escherichia coli BL21(RIL)-DE3 cell using histone H4-15 peptide as substrate preincubated for 10 mins followed by 5 to 120 uM acetyl-CoA/[12C]-acetyl-CoA and [14C]-acetyl-CoA addition measured after 10 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.43, ALogP 4.98, HBA 6, HBD 1, PSA 126.25, QED 0.34
Compound (SMILES): CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)ncn3)cn2)CC1
InChIKey: JINXSJRUNKRAKJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 489.6, ALogP 4.19, HBA 9, HBD 1, PSA 87.89, QED 0.41
Compound (SMILES): CS(=O)(=O)C1(c2cc(-c3cnc(N)cc3F)nc(N3CCOCC3)n2)CC1
InChIKey: DUGIGJLFRHHMFE-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 393.44, ALogP 1.13, HBA 8, HBD 1, PSA 111.3, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(O)Cn2c3ccccc3c3ccccc32)C2CCCCC2)cc1
InChIKey: MHKMCQOOPGDLSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 476.64, ALogP 5.49, HBA 4, HBD 1, PSA 62.54, QED 0.38
Compound (SMILES): Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)n2)cn1
InChIKey: PFBAATFKRNWAOG-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.48, ALogP 3.09, HBA 7, HBD 1, PSA 112.57, QED 0.53
Compound (SMILES): O=c1cc(N2CCNCC2)n(Cc2ccccc2)c2ccnn12
InChIKey: SMYRKXCXMSANLT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 0.95, HBA 6, HBD 1, PSA 54.57, QED 0.78
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)c(Br)c1Br
InChIKey: XRTRMGKJUIMSKZ-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.08, ALogP 2.6, HBA 3, HBD 4, PSA 99.59, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1
InChIKey: LZUHYMGQNXWOHQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 540.64, ALogP 2.88, HBA 7, HBD 2, PSA 129.14, QED 0.32
Compound (SMILES): N#Cc1ccc(Nc2cc(Oc3c(Br)cc(Br)cc3Br)cnc2N)cc1
InChIKey: ZQTVOUBJLJZQGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.03, ALogP 6.36, HBA 5, HBD 2, PSA 83.96, QED 0.4
Compound (SMILES): COc1cc2c(NC(C)(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: NZIRMQGNRYJHOB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 520.72, ALogP 6.21, HBA 7, HBD 1, PSA 63, QED 0.32
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cc(N5CCN(C)C[C@@H]5C)cc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: CEZSPTXMXOJSRJ-IBGZPJMESA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 564.61, ALogP 5.68, HBA 6, HBD 2, PSA 81.98, QED 0.33
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)c2cccs2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: IZPYSEZOHDMFBI-WKRVVKTRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 615.8, ALogP 6.11, HBA 6, HBD 3, PSA 106.77, QED 0.18
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cnc(NCCO)nc2)c(N2CCCCCC2)nc1N
InChIKey: GLGNRKUDHUFGPM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.47, ALogP -0.08, HBA 10, HBD 6, PSA 192.05, QED 0.28
Compound (SMILES): C/C(=N\NC(=O)CN[C@@H]1C[C@H]1c1ccc(F)c(F)c1)c1cc(Cl)ccc1O
InChIKey: GLDLYCZKSHDDOB-BJPPMWOHSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 881.51 nM (pChEMBL 6.050000190734863)
Descriptors: MW 393.82, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.52
Compound (SMILES): COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3ccc(S(=O)(=O)Nc4ncns4)cc3C#N)ccn2)CC1
InChIKey: UJCYRMBZVAEUIY-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1290.49
Compound (SMILES): Cc1cc2c(nc1N1CC[C@@H](Oc3ccc4c(cnn4C)c3)[C@@H](F)C1)CNC2=O
InChIKey: NESYBDNWKKLCGP-QFBILLFUSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.44, ALogP 2.52, HBA 6, HBD 1, PSA 72.28, QED 0.74
Compound (SMILES): Cc1nn(-c2ccccc2)c(O)c1C(c1c(-c2ccccc2)[nH]c2ccccc12)c1c(C)c(=O)n(-c2ccccc2)n1C
InChIKey: UPFCXEHQGNWLGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 565.68, ALogP 7.01, HBA 6, HBD 2, PSA 80.77, QED 0.23
Compound (SMILES): CC1(C)OB(C(N)Cc2ccccc2)OC1(C)C
InChIKey: ZWWOFGQJWRTEGH-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of LAP (unknown origin)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 247.15
Compound (SMILES): CC1=C[C@@](CF)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O1
InChIKey: DBVVGCITZAIBBQ-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 383.36, ALogP 2.76, HBA 6, HBD 2, PSA 113.39, QED 0.84
Compound (SMILES): Brc1ccc2nc(Nc3ccccc3)ncc2c1
InChIKey: GEINBMVGFZDDIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.16, ALogP 4.14, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: ONHROWJTVBTUOG-OLDVANGTSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 905.15, ALogP 2.03, HBA 9, HBD 6, PSA 226.66, QED 0.11
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: PAEBEJVPSADOMC-HSZRJFAPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 509.01, ALogP 5.27, HBA 3, HBD 2, PSA 52.57, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCC#N)sc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: WUWXFYCTZHGQBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 562.56, ALogP 4.68, HBA 8, HBD 3, PSA 146.1, QED 0.21
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3cccc4ncccc34)c12
InChIKey: KJOTTZZPJSROER-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 435.49, ALogP 5.92, HBA 6, HBD 1, PSA 89.72, QED 0.37
Compound (SMILES): O=c1oc(-c2ccc(F)cc2)nc2ccccc12
InChIKey: FWPIOVHFUGZTPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]DPCPX from Sprague-Dawley rat whole brain membrane A1AR by scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.22, ALogP 2.99, HBA 3, HBD 0, PSA 43.1, QED 0.66
Compound (SMILES): CCN1CCN(S(=O)(=O)c2cnc3ccc(-c4ccc(OC)cc4)nn23)CC1
InChIKey: KAXIURMOIYZSTA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.49, ALogP 1.73, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): C[C@H](Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN4CCCC4)nc3)cc12)c1ccn(C)n1
InChIKey: DGYPJPWVSOMXMM-SFHVURJKSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 residue in human HT-29 cells measured after 1 hr by Hoechst staining based fluorescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 500.61, ALogP 3.56, HBA 9, HBD 2, PSA 124.08, QED 0.32
Compound (SMILES): CC1=C(CC(=O)NCCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: ZJFXKNSRBFMHAO-WGOQTCKBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 568.69, ALogP 4.51, HBA 5, HBD 2, PSA 121.55, QED 0.28
Compound (SMILES): CC(=O)N1c2ccccc2N(Cc2ccccc2N(C)C)CC1C1CC1
InChIKey: AAKUQSYDOBFTFG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.48, ALogP 3.9, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccnc(Nc4ccc5cc[nH]c5c4)n3)c2)cc1
InChIKey: JTXCEVTWNGMFHP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 461.57, ALogP 6.92, HBA 4, HBD 3, PSA 82.7, QED 0.27