lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2NS(=O)(=O)c2ccc(C)c(Cl)c2)cc1Cl
InChIKey: NNDDIRBOPLDCAZ-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 503.4, ALogP 5.35, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3ncc(C)s3)c2)cc1
InChIKey: VAJXHAWDCGUEJY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.59, ALogP 5.97, HBA 6, HBD 2, PSA 76.14, QED 0.34
Compound (SMILES): Nc1nc(N)nc(-c2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIKey: BVSYOXAEHGFKTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNX1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv DHFR assessed as reduction in consumption of NADPH using DHF as substrate incubated for 3 mins measured for 2 mins by spectrophotometric method
Measurement: IC50 = 5175 nM (pChEMBL 5.289999961853027)
Descriptors: MW 327.78, ALogP 2.94, HBA 6, HBD 2, PSA 99.94, QED 0.76
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2c(F)c(F)c(-c3ccccc3)c(F)c2F)c2ccccn21
InChIKey: MUTGDOHUSOREOS-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.35, ALogP 4.11, HBA 4, HBD 1, PSA 55.51, QED 0.4
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3[nH]cc(C(c4ccc(C)cc4)c4c[nH]c5ccc(C(=O)N/N=C/c6ccc(OC)cc6O)cc45)c3c2)c(O)c1
InChIKey: NDAZEBLEOPICGD-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 720.79, ALogP 7.09, HBA 8, HBD 6, PSA 173.42, QED 0.06
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3c(C)c(O)ccc23)cc1
InChIKey: VUSARXMUSKXGAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.78, HBA 3, HBD 1, PSA 50.44, QED 0.68
Compound (SMILES): CCc1c(N(CC)C2CCOCC2)cc2oc(CN3CCOCC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O
InChIKey: FNIHSLYQEQZRHH-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 550.7, ALogP 4.07, HBA 7, HBD 2, PSA 100.04, QED 0.41
Compound (SMILES): CC(C(=O)Nc1cccnc1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: PFJCDMGJVFSZQR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 386.38, ALogP 4.98, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(C)c4ccncc34)c12
InChIKey: OXPNCMMPMPPZRS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 454.49, ALogP 4.73, HBA 9, HBD 2, PSA 119.57, QED 0.39
Compound (SMILES): C#CCN(CC)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: LEJISGXPJIZFIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 357.49, ALogP 1.47, HBA 6, HBD 2, PSA 70.9, QED 0.55
Compound (SMILES): N#CC1=C(NCCC(=O)O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
InChIKey: FWJMOAWZSBQTJU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to MCL1 (unknown origin) by surface plasma resonance method
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 479.36, ALogP 5.25, HBA 5, HBD 2, PSA 90.19, QED 0.5
Compound (SMILES): Cc1cccc(COc2cccc(C=O)c2)c1
InChIKey: KUBQGVFWIDMJLR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA incubated for 15 mins using p-tyramine substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 = 51600 nM (pChEMBL 4.289999961853027)
Descriptors: MW 226.28, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): N#CCc1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: WAXXXADQIVGMQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 400.87, ALogP 5.36, HBA 5, HBD 2, PSA 90.28, QED 0.47
Compound (SMILES): CN(CCCNC(=O)c1ccc(Br)cc1)Cc1ccccc1
InChIKey: WWEAHUHMEHELLH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 361.28, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(-c3ccccc3)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: ZCDAZBFLGBGYEJ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 449.6, ALogP 3.71, HBA 4, HBD 3, PSA 93.45, QED 0.54
Compound (SMILES): CCN1CCN(c2ncnc3oc(-c4ccccc4C(F)(F)F)nc23)CC1
InChIKey: YLDRJTZUBJKMSS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.37, ALogP 3.45, HBA 6, HBD 0, PSA 58.29, QED 0.7
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cccc(OC)c3n2)cc1
InChIKey: SJXFTYNYYDZXLD-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 420.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1)C1(CO)CCC2(CCNCC2)C1
InChIKey: SNLARVADXJYFIN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.52, ALogP 4.44, HBA 6, HBD 2, PSA 84.86, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSC(=S)N(C)C)ccc12
InChIKey: XDKQETGPJLVOCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 10590 nM (pChEMBL 4.96999979019165)
Descriptors: MW 323.44, ALogP 3.06, HBA 5, HBD 0, PSA 42.68, QED 0.49
Compound (SMILES): COc1ccc(-c2nc3c(NC4CCCC4)ncnc3n2C)cc1
InChIKey: AREAFDXDOTXHCT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 323.4, ALogP 3.39, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O
InChIKey: PCYUDHWXQZZBAW-CQSZACIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 445.3, ALogP 2.47, HBA 6, HBD 2, PSA 103.73, QED 0.64
Compound (SMILES): COc1cc(C2=N/C(=C\c3cc(Br)cc(Br)c3OC(C)=O)C(=O)n3c(C)nc(=S)n32)cc(OC)c1OC
InChIKey: XINFWQQMQWFFKT-IDUWFGFVSA-N
Target: DNA topoisomerase 2-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q02880
Assay: Inhibition of human DNA topoisomerase 2beta after 2 hrs by ELISA
Measurement: IC50 = 110.45 nM (pChEMBL 6.960000038146973)
Descriptors: MW 652.32, ALogP 5.19, HBA 11, HBD 0, PSA 106.17, QED 0.16
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O[Si](C)(C)C(C)(C)C)[C@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-HGYQLGRQSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 520.74
Compound (SMILES): COc1cc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)ccc1N(C)C
InChIKey: FPEFUKDBZOEPMQ-XIAJYCBGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: In Vitro GR Luciferase Reporter Assay: Cell Line: CHO-K1-GR-MMTV-Luc reporter cellsCulture Media: DMEM (with phenol red)+10% FBSAssay Media: DMEM (without phenol red)+10% CSSCulture CHO-K1-GR-MMTV-Luc reporter cells in 15 cm plates in Culture Media at conditions less than 90% confluence.Prepare 200×DMSO 1:5 serial dilutions of control and test compounds in 96-well non-sterile V bottom plate in DMSO, 8 serial dilutions for each compound.Prepare 5× Assay Media diluted compound serial dilutions in 96-well non-sterile V bottom plate: Add 97.5 uL/well of Assay Media into 96-well then add 2.5 ul of 200× concentration of compounds and mix well.Seed cells for Antagonist Assay: 1.5×106 CHO-K1-GR-MMTV-Luc reporter cells were seeded in a Corning 3707 flat clear bottom 384-well white TC plate in 20 ul of Assay Media containing 12.5 nM Dexamethasone (final concentration=10 nM).Add compounds: 5 ul of assay media diluted compounds were added to appropriate wells and followed a quick spin (1000 rpm, 10 sec) to bring media and cells to the bottom of plate. The plates were covered with SealMate film to avoid evaporation and placed in 37° C. incubator for approximately 18-24 hours.Read plates: Equilibrate appropriate amount of Promega OneGlo luciferase reagent to room temperature. Remove the plates from incubator and add 25 uL of OneGlo reagent/well by multiple channel pipette and read the plates with Tecan F500 luminometer within 3 minutes.The ability of the compounds disclosed herein to inhibit GR activity was quantified and the respective IC50 value was determined.
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 501.71, ALogP 6.44, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): Clc1ccc(-c2[nH]c3cc(Cl)ccc3c2Cn2cncn2)cc1
InChIKey: GFTPJQZQRKDULU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 207.5 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.22, ALogP 4.78, HBA 3, HBD 1, PSA 46.5, QED 0.58
Compound (SMILES): CCc1cccc2sc(NCCN3CCOCC3)nc12
InChIKey: RYCULARFIOLIIE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 291.42, ALogP 2.6, HBA 5, HBD 1, PSA 37.39, QED 0.92
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(Cc1ccccc1)C(=O)N2
InChIKey: ODAIHKBKJWCLFR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 334.38, ALogP 3.9, HBA 4, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): O=C(O)CC(c1ccc(OCc2ccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)s2)cc1)C1CC1
InChIKey: KSBFERQTCMDYFJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 > 1667 nM (pChEMBL 5.7779998779296875)
Descriptors: MW 508.62, ALogP 5.4, HBA 5, HBD 1, PSA 70.08, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccccc1
InChIKey: KVVRGCGVYBQADJ-NKUVHBIJSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1103 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1111.32
Compound (SMILES): Cn1ncc2c1Nc1ccccc1N(C(=O)CCc1ccc(N3CCN(Cc4cc(O)cc(O)c4)CC3)cc1)C2
InChIKey: FLIMQEFVMJHVIW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.65, ALogP 4.38, HBA 8, HBD 3, PSA 97.1, QED 0.34
Compound (SMILES): CCc1ccc(-c2snc(Cl)c2COc2ccc(CCC(=O)O)c(C)c2C)cc1
InChIKey: IGTMIZAPBGPMON-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 429.97, ALogP 6.24, HBA 4, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): COc1cc(CN2CCN(c3ccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)cc3)CC2)cc(OC)c1
InChIKey: JEEPTLVRHQZJFJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-oxytocin from human OTR expressed in HEK293 cell membranes after 90 mins by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): CC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1Oc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1
InChIKey: LTJAJOVBRKADBM-JFLMPSFJSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by spectrophotometric analysis
Measurement: IC50 = 43.82 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.5, ALogP 4.89, HBA 8, HBD 2, PSA 140.33, QED 0.19
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCN(CC(=O)NCC(=O)Nc3ccc(OC)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c3)CC2)cc1
InChIKey: LEOMYZQGJDWCFQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1009.59
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChIKey: OSIIHQBVCIBOKR-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.08, ALogP 5.25, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): C/C(CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)=C(/F)CN
InChIKey: MLQQKXMYXPIYTH-XXGJDRSASA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 394.54, ALogP 3.68, HBA 4, HBD 2, PSA 54.18, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)CCCCCNC(=O)CCC(=O)Nc4ncc(-c5ccc(C(=O)O)cc5)s4)C(=O)O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: IRSHTDUMDKISJG-ZMPVPJHUSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Displacement of ARC-1504/ARC-1513-5O from CK2alpha (unknown origin) (1 to 335 residues) after 15 to 60 mins by luminescence assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1664.63
Compound (SMILES): CN1C(C(=O)N/N=C/c2ccc(Cl)cc2)=C(O)c2ccccc2S1(=O)=O
InChIKey: ZRZJUEZCGWKRKZ-VXLYETTFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 391.84, ALogP 2.35, HBA 5, HBD 2, PSA 99.07, QED 0.62
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2ccccc21
InChIKey: NMSQMKXWQOPPRS-NTEUORMPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.43, ALogP 2.83, HBA 6, HBD 1, PSA 77.76, QED 0.66
Compound (SMILES): Brc1ccc2[nH]c(-c3cc4ccccc4n3Cc3ccccc3)nc2c1
InChIKey: RRHVGGGMHFLMBW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 73.61 nM (pChEMBL 7.130000114440918)
Descriptors: MW 402.3, ALogP 6, HBA 2, HBD 1, PSA 33.61, QED 0.39
Compound (SMILES): COc1ccc(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3CCC2)cc1F
InChIKey: JOGVMWOWLWIYFR-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 505.61, ALogP 6.65, HBA 4, HBD 1, PSA 41.93, QED 0.37
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCN(c4cccnc4)CC3)s2)cc1
InChIKey: VGJBNNMDXOOEOP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 489.6, ALogP 4.27, HBA 6, HBD 1, PSA 82.97, QED 0.48
Compound (SMILES): COc1ccc(-c2c(Oc3ccc(OCCN(C)C)cc3)c3ccc(OC)cc3oc2=O)cc1
InChIKey: AXLGOONMHPVYFA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.51, ALogP 5.21, HBA 7, HBD 0, PSA 70.37, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)C[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: ZEELSWXRHYBHAS-CLBBDXJDSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 39770 nM (pChEMBL 4.400000095367432)
Descriptors: MW 1052.33
Compound (SMILES): CC(=O)c1c(C)oc2c1C(=O)c1ncccc1C2=O
InChIKey: QRPDBJLLBPNMHY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 255.23, ALogP 1.96, HBA 5, HBD 0, PSA 77.24, QED 0.62
Compound (SMILES): CNC(=S)NCCC(=O)Nc1ccc(OCc2cccc(NC(=O)CSc3nc(C)cc(C)n3)c2)cc1
InChIKey: MBMSTXZGVOXVMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 538.7, ALogP 3.83, HBA 7, HBD 4, PSA 117.27, QED 0.16
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
InChIKey: XLPLPVLYDHZSGR-PIXQIBFHSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 553.72, ALogP 2.51, HBA 7, HBD 1, PSA 70.05, QED 0.59
Compound (SMILES): O[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: FLCVJBOJFYGFGM-UMBAGBCYSA-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 incubated for 120 mins by scintillation counting method
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 384.56, ALogP 3.67, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5ccccc5C#N)[nH]c4c3)nc12
InChIKey: AUTFNKPOAASAPR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.4, ALogP 3.82, HBA 6, HBD 1, PSA 95.55, QED 0.51
Compound (SMILES): O=C1N(Cc2nc3cc(F)ccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: QLWLTSCOEIRTTM-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.44, ALogP 3.53, HBA 4, HBD 1, PSA 58.36, QED 0.67
Compound (SMILES): COc1ccc(F)cc1[C@@H](N)Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: TYJVTMPBNFHTIT-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 3.03 nM (pChEMBL 8.520000457763672)
Descriptors: MW 651.61, ALogP 4.43, HBA 9, HBD 1, PSA 98.87, QED 0.27
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc3ncnc(Nc4cccc(Br)c4)c3c2)CC1
InChIKey: HSBRPTHAKYMYMI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MCF7 cell lysates after 24 to 48 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.36, ALogP 3.32, HBA 6, HBD 2, PSA 73.39, QED 0.62
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1ccccc1
InChIKey: AWFYRKLDSFEMDO-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.35, ALogP 3.08, HBA 4, HBD 2, PSA 92.7, QED 0.76
Compound (SMILES): NC(=O)c1cc2ccccc2n1-c1cccc(C(F)(F)F)c1
InChIKey: IRJUBZXSBPCNAU-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.27, ALogP 3.75, HBA 2, HBD 1, PSA 48.02, QED 0.77
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)(C)C
InChIKey: QVKJHTQSZHYYSV-OAQYLSRUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 512.61, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.33
Compound (SMILES): COc1ccc(CCN2CCCn3c4c(c5ccccc53)CCCC42)cc1
InChIKey: XHGPSDINVSLXLT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 360.5, ALogP 4.98, HBA 3, HBD 0, PSA 17.4, QED 0.65
Compound (SMILES): Cc1oc2c(c1C(=O)OCCC[n+]1ccccc1)C(=O)c1ncccc1C2=O.[Br-]
InChIKey: JKPZQQWYLMGQGS-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 377.38, ALogP 2.29, HBA 6, HBD 0, PSA 90.35, QED 0.3
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)cc1
InChIKey: FDHYUWQCXYFHFQ-LADGPHEKSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.96, ALogP 5.55, HBA 4, HBD 1, PSA 74.68, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: LOEWNDAVRYXODI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1cccnc1CN(C)C[C@H]1Cc2c(cccc2N2CCNCC2)CN1
InChIKey: PVNIDCOYVLXXDG-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.53, ALogP 1.95, HBA 5, HBD 2, PSA 43.43, QED 0.85
Compound (SMILES): CC(C)OC(=O)N1CC2(C1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: MUTTYVKQYMBZIJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.45, ALogP 4.22, HBA 6, HBD 1, PSA 87.9, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(/C(N)=N/C(=N)N)CC1.Cl.Cl
InChIKey: OAMRQPMPHCAYSO-UHFFFAOYSA-N
Target: Trace amine-associated receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q5QD14
Assay: Agonist activity at mouse TAAR5 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 0.03, HBA 3, HBD 3, PSA 103.96, QED 0.52
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccnc2)ccc1O
InChIKey: WBEAOYAIOBBKHR-GQCTYLIASA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.27, ALogP 2.69, HBA 4, HBD 1, PSA 59.42, QED 0.67
Compound (SMILES): NCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Br
InChIKey: KTDASQYKLHNZQX-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 444.66, ALogP 4.49, HBA 4, HBD 1, PSA 69.39, QED 0.74
Compound (SMILES): Nc1cc(Br)ccc1-c1nnn[nH]1
InChIKey: ITEIQHWWPPEPEQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 35560 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.06, ALogP 1.21, HBA 4, HBD 2, PSA 80.48, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1
InChIKey: OWUICUSGZXJLSR-CWFNPDHMSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 32890 nM (pChEMBL 4.480000019073486)
Descriptors: MW 414.53, ALogP 4.95, HBA 5, HBD 0, PSA 48.8, QED 0.55
Compound (SMILES): CN(C)c1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: VWASOEVNKHGWLH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 385.43, ALogP 5.01, HBA 6, HBD 1, PSA 84.19, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)cc1OC
InChIKey: YMQHSIMHTDPWIY-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 521.62, ALogP 4.88, HBA 7, HBD 1, PSA 97.83, QED 0.37
Compound (SMILES): Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)c(F)c1
InChIKey: KZVSBJZVZNNZGE-FSJBWODESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 400.45, ALogP 4.37, HBA 6, HBD 1, PSA 49.75, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)c3cc(C(C)C)c(O)cc3O)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YBBWXQFRIMTVOO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 709.23, ALogP 6.24, HBA 11, HBD 6, PSA 191.87, QED 0.1
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(Br)cc1
InChIKey: ZKVIAWRSZLDXLT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 352.18, ALogP 3.16, HBA 4, HBD 2, PSA 67.79, QED 0.64
Compound (SMILES): O=c1c(OCCCCO)coc2cccc(CC3CCCCC3)c12
InChIKey: STJXLWJDBQNAGI-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.42, ALogP 4.07, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3cccc(Cl)c3)C[C@@H]2C1
InChIKey: GJSWPAKXPWSLBP-JFABJLGESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 570.47, ALogP 7.49, HBA 4, HBD 3, PSA 112.93, QED 0.28
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4cc(-c5ccccc5)nn4c3)nc2n1
InChIKey: BMXPIZGAKIRSLE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 340.39, ALogP 3.72, HBA 6, HBD 0, PSA 60.38, QED 0.49
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCc3ccccc3)c2)N=C2SCCCN12
InChIKey: PLSWADCBNSNPGS-SILNSSARSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at recombinant human GPR55 expressed in CHO cells assessed as inhibition of lysophosphatidylinositol-induced beta-arrestin recruitment preincubated for 60 mins followed by lysophosphatidylinositol addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 378.5, ALogP 4.37, HBA 4, HBD 0, PSA 41.9, QED 0.55
Compound (SMILES): COc1ccc2c(ccn2CCC2CCN(C(=O)Oc3ccccc3)CC2)c1
InChIKey: JFWOKKHABFAERW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 378.47, ALogP 4.95, HBA 4, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(c2ccccc2)c2ccccc2)c1
InChIKey: QKCFDPUKGKJIML-NRFANRHFSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 = 77.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 516.56, ALogP 1.59, HBA 5, HBD 7, PSA 186.5, QED 0.15
Compound (SMILES): Cc1ccc(NC(=O)CSC(=S)N/N=C/c2nn(C)cc2Cl)cc1
InChIKey: XCBDZIIPTMORAX-REZTVBANSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.91, ALogP 2.96, HBA 6, HBD 2, PSA 71.31, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1)c1ccccc1
InChIKey: VUGITSKDRKJXDT-WOJGMQOQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.39, ALogP 1.75, HBA 5, HBD 3, PSA 107.86, QED 0.57
Compound (SMILES): COc1nc2ccc(C)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12
InChIKey: OUYKEBBUIISTNZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 490.65, ALogP 6.68, HBA 4, HBD 1, PSA 45.59, QED 0.26
Compound (SMILES): O=C1/C(=C/c2cccnc2)Cc2ccccc21
InChIKey: UCAONOPVOXJPQZ-MDWZMJQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: SLUOBFVUIWMRGG-OSYLJGHBSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 543.42, ALogP 4.4, HBA 5, HBD 2, PSA 104.64, QED 0.46
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(COC2)C1
InChIKey: XGCWPAJMWZAIBV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 379.39, ALogP 2.13, HBA 4, HBD 1, PSA 75.29, QED 0.76
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccccc1Cl)C(=O)c1ncccc1C2=O
InChIKey: QIZCYJOJEATMEK-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.74, ALogP 3.63, HBA 6, HBD 0, PSA 86.47, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C#N)c4)n(C)c3c2)cc(C)c1N.Cl.Cl
InChIKey: PSWYOLBWPMVOTI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 398.47, ALogP 5.02, HBA 6, HBD 1, PSA 86.09, QED 0.48
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(-c3ccc(C(F)(F)F)cc3)c1=O)COC2
InChIKey: FXNHWVFHEPYDHZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 5 mins followed by substrate addition measured after 45 mins by LANCE assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 398.29, ALogP 1.41, HBA 6, HBD 3, PSA 117.86, QED 0.72
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccccc2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C
InChIKey: UGVFGVLLJRZTGW-CUNXSJBXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 451.56, ALogP 4.81, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(OCCCN3CCOCC3)cc1)C(=O)c1ncccc1C2=O
InChIKey: UELFPGDAFKWDOW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 476.49, ALogP 3.08, HBA 9, HBD 0, PSA 108.17, QED 0.23
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(Cl)c5)c4)s3)ccc2C1=O
InChIKey: DLLZKUMSDBDANJ-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 496.01, ALogP 5.52, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): O=C(c1cc(Sc2cc(Cl)cc(Cl)c2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: QLFJYTZXLGVMAS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.33, ALogP 5.71, HBA 4, HBD 2, PSA 60.77, QED 0.56
Compound (SMILES): CC(C)CCc1ccc2occ(O)c(=O)c2c1
InChIKey: SVLBJCZIJQFNLF-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 232.28, ALogP 3.09, HBA 3, HBD 1, PSA 50.44, QED 0.88
Compound (SMILES): COc1ncc(-c2cc(O[C@H]3CCOC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: YLPQMLSKPUQHLB-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 543.55, ALogP 3.84, HBA 9, HBD 2, PSA 138.55, QED 0.36
Compound (SMILES): CCc1cc2c(s1)CCN1Cc3ccccc3CC21
InChIKey: YGWRMWWPXZMLQZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 269.41, ALogP 3.97, HBA 2, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CCOC(=O)c1nc2ccccc2nc1Nc1cccc(N)c1
InChIKey: WTNSQNSGRRBNKN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 3.13, HBA 6, HBD 2, PSA 90.13, QED 0.57
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(C(=O)O)cc3)ccc12
InChIKey: CBTIQAPTVVZFDU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.54, ALogP 6.15, HBA 3, HBD 2, PSA 79.29, QED 0.5
Compound (SMILES): CC(C)C(=O)N1CCC(C[C@@H](c2nc3ccc(Cl)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)CC1
InChIKey: DRYQAKWPNIUALU-PMERELPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 614.15, ALogP 6.81, HBA 6, HBD 0, PSA 87.98, QED 0.2