lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NLFVDSBQONBMGM-DUEVGJDLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 3491.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(C)C)C(N)=O
InChIKey: NMHJNYCPSPDKEK-LBKVYCCMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 9.63 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1071.32
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(NC(C)=O)cc2)CC1
InChIKey: CLCFXDSSPUCCKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2 receptor (unknown origin)
Measurement: Ki = 467.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.49, ALogP 3.24, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3cc(SCC(=O)O)c(O)c4ccccc34)cccc12
InChIKey: HDIHQELULSLYRT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin) using 5-FAM-Bid-BH3 as substrate incubated for 30 mins followed by substrate addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 482.58, ALogP 4.74, HBA 6, HBD 3, PSA 106.94, QED 0.26
Compound (SMILES): CC(C)(C)c1cn(CC[C@H](N)Cc2cc(F)c(F)cc2F)nn1
InChIKey: ZDHBNPVLNBSVNE-NSHDSACASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 using Gly-Pro-AMC as substrate incubated for 1 hr by fluorogenic assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 326.37, ALogP 2.95, HBA 4, HBD 1, PSA 56.73, QED 0.86
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1cn(C)nc1C(=O)N2
InChIKey: MGJGTHUGKOWPOQ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 449.52, ALogP 2.05, HBA 10, HBD 2, PSA 103.68, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)c(CO)c2)n2nc(C3(C(=O)O)CC3)nc12
InChIKey: RWRVDILQNIVFBM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 383.36, ALogP 1.71, HBA 7, HBD 3, PSA 134.25, QED 0.59
Compound (SMILES): C/C=C/C(=O)N1CC=C(c2c[nH]c3ncnc(-c4cc(F)cc(NC(=O)c5ccc(C6CC6)cc5)c4C)c23)CC1
InChIKey: QKILZSPSKAQAMC-ONEGZZNKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in polyclonal anti-IgM antibody/human IL4-stimulated CD69 cell surface expression on B cells incubated for 16 hrs by FACS analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 535.62, ALogP 6.39, HBA 4, HBD 2, PSA 90.98, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc(Cl)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: HHCRCIWZXNRZMQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 494.93, ALogP 1.25, HBA 6, HBD 2, PSA 135.33, QED 0.49
Compound (SMILES): COc1cc(Oc2ccc(C)nc2C)cc2c1nc(COc1cccc(C(=O)O)c1)n2C
InChIKey: QPMHENJVTMRJDO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.66, HBA 7, HBD 1, PSA 95.7, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C(=O)C3(c4ccc(F)cc4)CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: ZJAZTBPYQWYGCB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 533.05, ALogP 5.57, HBA 3, HBD 0, PSA 47.1, QED 0.44
Compound (SMILES): O=C(c1ccc(=O)[nH]c1)N1CCN([C@H]2CC[C@@H](c3ccccc3)CC2)CC1
InChIKey: PGIFNFHFONCUJV-PUZFROQSSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.48, ALogP 2.86, HBA 3, HBD 1, PSA 56.41, QED 0.91
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@@H]1CCCN1C(=O)C1=CCCC1
InChIKey: MZLQTHFOMLFMOR-QHCPKHFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 3.03, HBA 6, HBD 2, PSA 108.28, QED 0.45
Compound (SMILES): COc1ccc2cc(CN(C)C(=O)COC(=O)c3c(F)cccc3F)ccc2c1
InChIKey: UCPJANMWPWLBIG-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.39, ALogP 3.94, HBA 4, HBD 0, PSA 55.84, QED 0.59
Compound (SMILES): CCn1c(C(N)=O)c(-c2cccc(OC)c2)c2c1-c1ccncc1OC2(C)C
InChIKey: YENIGUGPROEFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377.44, ALogP 3.97, HBA 5, HBD 1, PSA 79.37, QED 0.75
Compound (SMILES): CCCCCn1c(-c2ccco2)nc2c(NCc3ccccc3)ccnc21
InChIKey: CKDOCYPZLWPFES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 360.46, ALogP 5.49, HBA 5, HBD 1, PSA 55.88, QED 0.42
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCN)c2-c2ccc(OC)cc2)cc1
InChIKey: XONRBNVUBLFDEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 409.49, ALogP 3.42, HBA 6, HBD 2, PSA 99.61, QED 0.5
Compound (SMILES): CCOC(=O)CNc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: ZMVUYNQVYVTCAD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 404.43, ALogP 2.1, HBA 9, HBD 2, PSA 116.54, QED 0.47
Compound (SMILES): CC(=O)Nc1ccccc1OCc1ccccc1
InChIKey: IRDKMDXASZJVNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 241.29, ALogP 3.22, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)Nc1nc(Sc2c[nH]c3ccccc23)cc(N2CCOCC2)n1
InChIKey: SUFBHJUOIRFRPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR2 expressed in Sf9 insect cells using Poly- (Glu4:Tyr)-biotin substrate incubated for 45 mins by Kinase Glo Plus Luminescence kinase assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.54, ALogP 4.59, HBA 6, HBD 3, PSA 95.17, QED 0.39
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(C4CCN(C)CC4)CC3=O)cc2n1
InChIKey: QAGUWVXBRJWFJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.76, ALogP 3.17, HBA 10, HBD 0, PSA 82.86, QED 0.35
Compound (SMILES): CN(C)CCn1c(=O)c2c3cc4c(cc3n(CCN(C)C)c2c2ccc(Cl)cc21)OCO4
InChIKey: FZIXYCKRRUMKOK-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 454.96, ALogP 3.61, HBA 7, HBD 0, PSA 51.87, QED 0.45
Compound (SMILES): COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12
InChIKey: NQVBBLHAWXZJRX-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 455.88, ALogP 4.53, HBA 7, HBD 2, PSA 106.85, QED 0.46
Compound (SMILES): O=C(CCCN1C2CCC1CN(c1ccc(Cl)cn1)C2)c1ccc(F)cc1
InChIKey: UPBSKELQKAHWLX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 1249 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.89, ALogP 4.19, HBA 4, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): Nc1ncc(C(=O)O)c2nc(-c3cccc(O)c3)nn12
InChIKey: HEPVTQVKWDICCG-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 26750 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.24, ALogP 0.78, HBA 7, HBD 3, PSA 126.63, QED 0.63
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nnc3ccccc3c2=O)c(F)c1
InChIKey: DVGUHHIULIPPKB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 340.36, ALogP 2.12, HBA 5, HBD 1, PSA 76.88, QED 0.79
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(F)c1
InChIKey: ZSANHTOTCZKRTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 748.7, ALogP 6.87, HBA 9, HBD 1, PSA 114.82, QED 0.08
Compound (SMILES): C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIKey: MVKQIKVUJHXYFL-QNVMIOOMSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1430.63
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)c3ccc(C(=O)NO)cc3)ccc2n(C)c1=O
InChIKey: AXJXDWNCHLEVAZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 797 nM (pChEMBL 6.099999904632568)
Descriptors: MW 387.42, ALogP 1.77, HBA 6, HBD 3, PSA 117.5, QED 0.47
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1nnc(N)o1)c1ccc(OCC2CCC2)cc1)c1ccccc1.Cl
InChIKey: FNECAZWWNDFXPL-ZOEDVAEJSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 420.51, ALogP 4.03, HBA 6, HBD 2, PSA 103.27, QED 0.54
Compound (SMILES): Cn1nc(CN2CCCC2)nc1-c1cccc(Oc2ccccc2)c1
InChIKey: LDHXTTISYHWSGO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from sigma-2 receptor in human Jurkat cell membrane incubated for 1 hr by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.42, ALogP 3.87, HBA 5, HBD 0, PSA 43.18, QED 0.71
Compound (SMILES): CS(=O)(=O)C(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChIKey: YCPVCKBXSCCYPT-PPKIAISOSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Biochemical Assay: Assay Reaction ConditionsAssay Volume: 70 μlReaction Volume: 50 μlCD73: 0.3208 nMAMP: 15 μMAssay Buffer: 25 mM Tris-HCL, pH 7.4, 0.01% Brij-35, 0.01% BSA, 5 mM MgCl2Assay Procedure:Used 384 clear plate.Made dose titration of testing compounds in assay buffer, 10 points ½ log titrations in duplicates starting at 100 μM.Added 25 μl of CD73 to each well for a final concentration of 320 pM.Incubated at RT for 15 min.Added 25 μl of AMP to each well for a final concentration of 15 μM.Incubated at RT for 10 min.Added 10 μl of Malachite Green Reagent A, incubate at RT for 10 min.Added 10 of Malachite Green Reagent B, incubate at RT for 45 min.Read the Absorbance on Envision plate reader using excitation filter: Cy5 620 nM.The ability of the compounds disclosed herein to inhibit CD73 activity was quantified and the respective IC50 values were determined.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 541.91, ALogP -0.02, HBA 12, HBD 5, PSA 206.22, QED 0.22
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(CCO)C3)nc1-c1cnn(C(C)C)c1
InChIKey: FNAMGTOXAYLHLI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 378.48, ALogP 3.28, HBA 7, HBD 2, PSA 79.1, QED 0.69
Compound (SMILES): COCCOC(=O)N1CCCc2nc([C@@H](C)NC(=O)c3ccc(F)cc3)ccc21
InChIKey: BSZJAYFSSFCTIJ-CQSZACIVSA-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 reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 401.44, ALogP 3.25, HBA 5, HBD 1, PSA 80.76, QED 0.75
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: MRPVSLYDNAEONA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET kinase domain (unknown origin)
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 666.68, ALogP 6.46, HBA 10, HBD 2, PSA 123.72, QED 0.15
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: QCNJMGWMJCZUNY-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 1055.7
Compound (SMILES): O=C(CCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(O)c3)nc21)NO
InChIKey: SRODINGBCOBDIW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 444.47, ALogP 2.24, HBA 9, HBD 3, PSA 125.63, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c(cc(F)c3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: NFIYRYVOKUOJKG-FATZIPQQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labelled fluormone ES2 from human recombinant GST tagged ER alpha LBD ( 282 to 595 residues) expressed in baculovirus infected insect cells incubate for 20 mins measured after 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 494.51, ALogP 4.45, HBA 5, HBD 2, PSA 60.08, QED 0.48
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)OCC4CCCCC4)CC[C@]3(C)CC[C@]12C
InChIKey: PCFPILZBUROGFF-WFVGHVPHSA-N
Target: Heat shock protein HSP 90-beta/Hsp90 co-chaperone Cdc37 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16543
Assay: Disruption of His-tagged full length HSP90 (unknown origin)/GST-tagged Cdc37 (unknown origin) measured after 1 hr by HTRF method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 546.79, ALogP 8.74, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): NS(=O)(=O)NC[C@H]1CC[C@H](C(=O)/C(=N/O)Nc2ccc(F)c(Br)c2)CC1
InChIKey: GFFNWLNMNQWQGN-MGCOHNPYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 451.32, ALogP 1.96, HBA 5, HBD 4, PSA 133.88, QED 0.23
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCNc2ccccc2)CC1
InChIKey: BZPOPHHMWUCUHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 407.89, ALogP 4.13, HBA 3, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): Cl.Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc2oc(CCN3CCNCC3)cc2c1)c1ccccc1
InChIKey: WPRUAIANRUNZPE-PBYGZKADSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 482.62, ALogP 5.32, HBA 5, HBD 3, PSA 68.87, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: ROPVIPSKEHVALA-FYKWBHTRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant MDM2 (1 to 150 residue) expressed in Escherichia coli using presence of FITC-labelled compound by fluorescence polarization assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1775
Compound (SMILES): Cc1cccc(-n2cc(C(C)NC(=O)c3cc(C(F)(F)F)nn3C)cn2)c1
InChIKey: JYWKQBXQTCRMGP-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.37, ALogP 3.42, HBA 5, HBD 1, PSA 64.74, QED 0.76
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3cnc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: JYQNNZZGWZKACG-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.62, ALogP 2.61, HBA 12, HBD 1, PSA 158.4, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2F)no1
InChIKey: MHKRAKYVKPFPPP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 427.44, ALogP 4.09, HBA 8, HBD 4, PSA 126.23, QED 0.49
Compound (SMILES): Cc1c(Cc2cc(F)cc(C(F)(F)F)c2)cnnc1N1CCc2c(C(=O)NCCO)cccc21
InChIKey: VJGKTMHHHVVRJT-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 474.46, ALogP 3.95, HBA 5, HBD 2, PSA 78.35, QED 0.53
Compound (SMILES): COC(=O)CC(=O)Nc1nc2ccc(NC(=O)c3[nH]c(C)c(Cl)c3Cl)cc2s1
InChIKey: JDCMLARRFAPCSR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.3, ALogP 3.99, HBA 6, HBD 3, PSA 113.18, QED 0.41
Compound (SMILES): CCCCCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: BQTCOFJJIMMRQO-NTCAYCPXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 32.55 nM (pChEMBL 7.489999771118164)
Descriptors: MW 365.48, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)NCCCC(=O)O)cc2-c2ccccc2)cc1
InChIKey: FRQANTTYPCOFKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of recombinant human COX1 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's reagent based enzyme immunoassay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 428.47, ALogP 1.78, HBA 6, HBD 3, PSA 144.38, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(N/C(C)=N/S(=O)(=O)Cc4ccc(F)cc4)cc3F)c2cc1OC
InChIKey: LCXFYTFPHWIKSR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 16.55 nM (pChEMBL 7.78000020980835)
Descriptors: MW 527.55, ALogP 5.68, HBA 6, HBD 1, PSA 99.11, QED 0.23
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)n2)cc1
InChIKey: PDGYXVSGGSRTIY-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 p110 alpha/p85 alpha expressed in baculovirus expression system using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP HiLyte 647 tracer bound ADP2 antibody-Tb conjugate based HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.45, ALogP 1.24, HBA 10, HBD 1, PSA 132.48, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2C(c3ccc(Cl)cc3)=NOC23Cc2ccccc2C3=O)cc1
InChIKey: HMRZPWLQURMUMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 by chemiluminescent enzyme method
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 451.93, ALogP 4.44, HBA 5, HBD 0, PSA 72.8, QED 0.59
Compound (SMILES): CCC(=O)N(CCN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(C)cc1
InChIKey: JSZGAJVMIUSKLW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 150 mins by liquid scintillation counting method
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 382.52, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5cccnc5[nH]4)c3n2)c1
InChIKey: OQZFAFIKFUMCGR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 369.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.38, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(Oc3cc(OC4CCN(C(=O)OCc5ccccc5)CC4)ncn3)c2)S1
InChIKey: BCGLDHYFBLGDSL-HMAPJEAMSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 stably transfected in CHO-K1 cells assessed as increase in cAMP stimulation after 1 hr by enzyme immunoassay
Measurement: EC50 = 153.4 nM (pChEMBL 6.809999942779541)
Descriptors: MW 532.58, ALogP 4.77, HBA 9, HBD 1, PSA 119.95, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)N2CCN(Cc3cc4c(-c5cnn6ncccc56)ccnc4[nH]3)CC2)c1
InChIKey: CLKHZAFUFOHOBR-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 506.57, ALogP 3.36, HBA 7, HBD 2, PSA 111.52, QED 0.34
Compound (SMILES): O=C(CCCc1cccc2ncccc12)N1CCN(c2ccncc2F)CC1
InChIKey: FMNVMERGTKCUQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 378.45, ALogP 3.44, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1sc2nc3ccccc3n2c1C
InChIKey: FVERZUZFBSEEAW-SSDVNMTOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 641.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.51, ALogP 2.66, HBA 7, HBD 2, PSA 118.92, QED 0.38
Compound (SMILES): CC(C)(NC(=O)c1cnc(-c2cccnn2)nc1O)c1ccccc1
InChIKey: HIJYTFKLKFBPSJ-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 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.37, ALogP 2.3, HBA 6, HBD 2, PSA 100.89, QED 0.76
Compound (SMILES): CC(C)Nc1c(-c2cn(CCCO)nn2)cnc2sc(-c3ccc(=O)[nH]c3)cc12
InChIKey: LFYYHYKITSYIBN-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using IPTSPITTTYFFFKKK peptide as substrate in presence of ATP measured after 60 mins by fluorescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 410.5, ALogP 3.11, HBA 8, HBD 3, PSA 108.72, QED 0.43
Compound (SMILES): COc1ccc([S+]([O-])N2C[C@H](NC(=O)C(C)(C)C)C[C@@H]2C(=O)NO)cc1
InChIKey: XMANKYKLYJZUGZ-BMJUOYTHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.47, ALogP 0.83, HBA 6, HBD 3, PSA 113.96, QED 0.39
Compound (SMILES): N[C@@H]1CCN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: UKFUSIFHDFKEEM-MRVPVSSYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.73, ALogP 0.86, HBA 7, HBD 1, PSA 85.23, QED 0.72
Compound (SMILES): CC(=O)N1CCN(c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)CC1
InChIKey: UUPNINGKEUXPAN-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.61, ALogP 4.15, HBA 8, HBD 0, PSA 87.83, QED 0.4
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OCCCN(C)C)ncc3C2)c(O)cc1O
InChIKey: YPRUFEFPFZENDR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 414.51, ALogP 2.54, HBA 7, HBD 2, PSA 99.02, QED 0.67
Compound (SMILES): CCCC(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: QGQDJJOVVKDXOQ-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR expressed in Escherichia coli NM522 in presence of 3-oxo-C6-HSL
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 208.22, ALogP 2.33, HBA 3, HBD 1, PSA 72.24, QED 0.61
Compound (SMILES): C=CC(=O)NC1CCCCC1Nc1ccc2c(C(=O)c3cc(OC)cc(OC)c3)c[nH]c2n1
InChIKey: RNWADKFDCRHTAR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 448.52, ALogP 3.84, HBA 6, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): CCCCC/C(=N\S(=O)(=O)Cc1ccccc1)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: OZHPBSMUKLAEDW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 74.58 nM (pChEMBL 7.130000114440918)
Descriptors: MW 566.66, ALogP 6.5, HBA 7, HBD 1, PSA 112, QED 0.12
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC31CCN(C(C)c2ccccc2)CC1
InChIKey: JYADGIQERNGAGN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR N1303K mutant (unknown origin) expressed in rat FRT cells assessed as increase in VX-770-stimulated chloride current in presence of forskolin by short circuit method
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.52, ALogP 4.37, HBA 3, HBD 2, PSA 40.29, QED 0.71
Compound (SMILES): CCN(CC)C(=O)/C=C/CN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: LEJYYBYZPRLYLD-CMDGGOBGSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.65, ALogP 4.76, HBA 7, HBD 1, PSA 79.18, QED 0.44
Compound (SMILES): Cc1ccc(-n2c(C(=O)NC3CC3)cc3cccnc32)cc1Cl
InChIKey: GJLHRVCVMMPQCZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.8, ALogP 3.88, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1ccnc(N2CCN(C)CC2)n1
InChIKey: SKCMADAWBUPYHW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 419.46, ALogP 2.78, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1)C1CCCN1
InChIKey: HOKURRCGJJVAAB-RSCMZZNTSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.81, HBA 4, HBD 4, PSA 81.59, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: IZYRBKHQGNMZJP-IPSYCFKWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 9630 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1184.45
Compound (SMILES): Cc1cc(F)cnc1N1CCN(C(=O)CCCc2cccc3ncoc23)[C@@H](C)C1
InChIKey: VKKMRYJJAVZSDI-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 396.47, ALogP 3.73, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): COc1cccc(CNc2nccn(-c3cc(C(=O)NC4CC4)ccc3C)c2=O)c1
InChIKey: QQJZNLHODCFABT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 404.47, ALogP 3.05, HBA 6, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): Nc1nc(N)c2c(n1)CCC(CCc1ccc(F)cc1)N2C(=O)CCl
InChIKey: ANJMDWWQXHBWCG-UHFFFAOYSA-N
Target: Methionine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99707
Assay: Inhibition of human Cobalamin-dependent methionine synthase isolated from HL-60 cells using methyltetrahydrofolate as substrate incubated for 10 mins and measured by spectrophotometer based microplate reader assay
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.82, ALogP 2.3, HBA 5, HBD 2, PSA 98.13, QED 0.81
Compound (SMILES): Cc1cccc(-c2ccc(-c3ccc4c(C(=O)NCC5CC5)n[nH]c4c3)c(Cl)c2)n1
InChIKey: BNMUINYVLBLALD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 416.91, ALogP 5.39, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2C(=O)NC[C@H]2c2c(F)cc(OC)cc2F)cc1
InChIKey: MRGOIRNRIONTRI-GUYCJALGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 391.37, ALogP 2.39, HBA 4, HBD 3, PSA 88.69, QED 0.73
Compound (SMILES): N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncc(F)cc5c(=O)[nH]4)CC3)CC2)cc1
InChIKey: WHQIULPFILPYJQ-HXUWFJFHSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of N-terminal GST-tagged human full length PARP1 (2 to 1041 residues) expressed in baculovirus infected Sf9 cells using histone mixture (H2A and H2B) and biotinylated NAD+ as substrate in presence of activated DNA incubated for 60 mins by chemiluminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 415.47, ALogP 3.3, HBA 5, HBD 1, PSA 76.02, QED 0.71
Compound (SMILES): Cc1ccc(-c2ccc(CN3CCS/C3=N/C#N)o2)cc1
InChIKey: GTILUEUPRTUKDD-FBMGVBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 297.38, ALogP 3.64, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)Nc2cccc(C(C)C)c2)CC1.Cl
InChIKey: HJVCOBWSEWMBML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 395.55, ALogP 4.36, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): COc1cccc(-n2ncc3cnc(-c4c(F)cccc4OC)cc32)n1
InChIKey: YYRYLWUORITKQA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer 222 from N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues ) expressed in baculovirus-infected Sf9 cells incubated for 1 hr by HTRF lanthascreen binding assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.35, ALogP 3.64, HBA 6, HBD 0, PSA 62.06, QED 0.56
Compound (SMILES): O=C1N=C(NCC2(CO)CC2)S/C1=C\c1csc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: WYKZABKOLJBHFG-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.48, ALogP 4.04, HBA 7, HBD 2, PSA 83.81, QED 0.64
Compound (SMILES): O=c1ccc(-c2ccc3cn[nH]c3c2)cn1Cc1ccccc1
InChIKey: IMLMBHVOASBVOW-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 301.35, ALogP 3.44, HBA 3, HBD 1, PSA 50.68, QED 0.63
Compound (SMILES): CCCOC(=O)CCNc1c2ccccc2nc2ccccc12
InChIKey: WQZGZLLETTVRRQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 308.38, ALogP 4.14, HBA 4, HBD 1, PSA 51.22, QED 0.55
Compound (SMILES): CCCCCOc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: JDHXJJHCUIOSQD-UWJYYQICSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 355.48, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.63
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCCCC2)c1
InChIKey: BTWCDURTLMJVNW-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human HeLa nuclear extract derived ATM using glutathioneS-transferase-p53N66 as substrate preincubated for 10 mins followed by ATP addition and measured after 1 hr by ELISA
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 393.53, ALogP 5.91, HBA 5, HBD 0, PSA 33.45, QED 0.42
Compound (SMILES): CC(C)c1cccc(-c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3c(=O)[nH]ccc23)c1
InChIKey: HQRMMCMDYFQTAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in CHO cells assessed as stimulation of calcium uptake by 45Ca2+ uptake assay
Measurement: EC50 = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 480.49, ALogP 6.05, HBA 3, HBD 3, PSA 86.88, QED 0.32
Compound (SMILES): CC(O)(C#Cc1ccc2nc(O)cc(-c3cn[nH]c3)c2c1)c1nccs1
InChIKey: LWXJGGVITLKFFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant N-terminal GST-fused human NIK (319 to 947 residues) expressed in baculovirus expression system incubated for 120 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 362.41, ALogP 3.05, HBA 6, HBD 3, PSA 94.92, QED 0.48
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-XMMPIXPASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase L100I mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 1575.7 nM (pChEMBL 5.800000190734863)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): CCOC(=O)c1nnc2c3c(-c4ccccc4Cl)c(C#N)c(=O)[nH]c3nn2c1O
InChIKey: GSAZYVIHYUOHHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human GST-tagged PIM1 by ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 410.78, ALogP 2.04, HBA 9, HBD 2, PSA 146.26, QED 0.49
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: SUIWTHQZBYYCGP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)Lys-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 381.39, ALogP 2.23, HBA 6, HBD 3, PSA 109.66, QED 0.47
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccc(Cl)cc2)CC1)N1CCN(CCCc2c[nH]c3ccccc23)CC1
InChIKey: LQFUWTYYDKPQBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.07, ALogP 3.36, HBA 4, HBD 1, PSA 62.89, QED 0.53