lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-n2cc(-c3n[nH]c4cc(Cl)c(N[C@@H]5CCNC5)cc34)cn2)cc1
InChIKey: WNHCPZOJESINGK-CQSZACIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Displacement of K5 tracer from Axl (unknown origin) expressed in human HEK293 cells cotransfected with NanoLuc measured after 2 hrs by NanoBRET assay
Measurement: IC50 = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 396.86, ALogP 3.98, HBA 5, HBD 3, PSA 70.56, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cncc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: HYSFHTXNKQSESE-UHFFFAOYSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Displacement of 5-TAMRA-labelled Tracer A from human GST-fused/FLAG-tagged full length ATR/human N-terminal FLAG-tagged full length ATRIP expressed in HEK293-6E cells preincubated for 15 mins followed by tracer A addition and measured after 30 mins by TR-FRET based competition binding assay
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 410.46, ALogP 1.88, HBA 8, HBD 1, PSA 125.36, QED 0.55
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: YUOIOAHDJBTFGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction in TNNI3K autophosphorylation preincubated for 30 mins followed by pervanadate addition and measured after 20 mins by DELFIA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.36, ALogP 4.97, HBA 5, HBD 3, PSA 88.17, QED 0.56
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: ORJHCCXQMOTJLU-IHZBLBIESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as induction of cAMP level at 100 uM incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 754.9, ALogP 0.08, HBA 7, HBD 12, PSA 299.08, QED 0.03
Compound (SMILES): O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2o1
InChIKey: HSYJHVNQOBGYFY-ZDUSSCGKSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 469.21, ALogP 3.31, HBA 4, HBD 3, PSA 99.77, QED 0.5
Compound (SMILES): Nc1cc(C2CCNC3CCC(CC3)COc3cccc(c3)Cn3cc2cn3)c2nn[nH]c2n1
InChIKey: CPXJLLGWDVECQS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: MPO Peroxidation Assay (Amplex Red Assay): MPO peroxidation activity was measured in 100 mM KPi (pH 7.4) by utilizing the non-fluorescent reagent Amplex Red (Invitrogen Cat. #A12222) which can be oxidized to the highly fluorescent resorufin. Amplex Red is oxidized by the peroxidase action of MPO to resorufin. Reactions were carried out in 50 μL total volume by adding a 25 μL mixture of 200 pM myeloperoxidase and 40 nM H2O2 (Sigma #349887) to 100 nL inhibitor in 100% DMSO in a 384 well Perkin Elmer Optiplate. Enzyme and compound were preincubated for ten minutes at room temperature.After the ten minute preincubation, 25 μL of an Amplex Red mixture containing 200 μM Amplex Red and 10 mM H2O2 was added to the plate. Kinetic determinations were carried out immediately on a Perkin Elmer Envision (15 minute kinetic read, Ex: 535 nm, Em: 590 nm).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 458.57, ALogP 3.24, HBA 8, HBD 3, PSA 119.56, QED 0.4
Compound (SMILES): c1ccc2oc(C3CCNCC3)cc2c1
InChIKey: PWGXETSPNUBPGV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 64390 nM (pChEMBL 4.190000057220459)
Descriptors: MW 201.27, ALogP 2.9, HBA 2, HBD 1, PSA 25.17, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3occ(CN4CCC[C@H](N)C4)c3cc2-c2ccc(C#N)cc2)cc1
InChIKey: MQEXBLBDOHQHHG-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of N-terminal FLAG-tagged human recombinant MAO-A expressed in baculovirus-infected Sf9 cells by flow cytometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.54, ALogP 5.87, HBA 4, HBD 1, PSA 66.19, QED 0.45
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13
InChIKey: VWNVCKQEAMDLCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 527.57, ALogP 3.11, HBA 9, HBD 2, PSA 140.99, QED 0.34
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(c3ccccn3)NC(=O)NC2=O)CCN1c1cc(Cl)cc(Cl)c1
InChIKey: SYFMYEKYZWQZLV-XLEXHMCLSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE (AA34 to 660) assessed as cleavage of fluorescent substrate using 5FAM-LAQAVRSSSRK-5TAMRA as substrate by biochemical assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 476.36, ALogP 2.94, HBA 5, HBD 2, PSA 94.64, QED 0.65
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCC(=O)Nc4cn[nH]c4)c3C(C1)C2
InChIKey: KQBINWYKLBXRPW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.09, ALogP 7.39, HBA 4, HBD 3, PSA 82.7, QED 0.19
Compound (SMILES): N#CCn1ncc(Nc2ccc(CN)cc2)c(Cl)c1=O
InChIKey: GXHSEYWYHGZDGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HIS9-tagged BRD4 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 289.73, ALogP 1.62, HBA 6, HBD 2, PSA 96.73, QED 0.89
Compound (SMILES): O=C(NC(Cn1ccnc1)C(=O)c1cccc(F)c1)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: WVRDOEKNDRFGQZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver Microsome using diclofenac as substrate preincubated for 10 mins followed by NADPH addition and further incubated for 10 mins as substrate by LC-MS/MS analysis
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 453.93, ALogP 5.09, HBA 5, HBD 1, PSA 63.99, QED 0.4
Compound (SMILES): O=C1CCc2ccc(OCCCCNCC3CC3c3cccc4ccccc34)cc2N1
InChIKey: DZIJHQWKYKVRCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 414.55, ALogP 5.28, HBA 3, HBD 2, PSA 50.36, QED 0.47
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: YZRKLLYZJJPVLG-AXXKPAGNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 737.91, ALogP 1.61, HBA 7, HBD 9, PSA 247.41, QED 0.04
Compound (SMILES): O=[N+]([O-])c1ccc2nccc(NCCc3ccccc3)c2c1
InChIKey: GUHDQOLMPGEKMF-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.33, ALogP 3.8, HBA 4, HBD 1, PSA 68.06, QED 0.57
Compound (SMILES): C[C@H]1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1ccccc1
InChIKey: RVYQNGRWJSISOS-PVCZSOGJSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 370.45, ALogP 1.49, HBA 4, HBD 2, PSA 81.75, QED 0.77
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCNCC1
InChIKey: WPYBKGAGWDLLGV-SGIRGMQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 640.59, ALogP 4.74, HBA 5, HBD 3, PSA 95.5, QED 0.32
Compound (SMILES): c1ccc(CNc2nc(Nc3nccs3)nc3ccccc23)cc1
InChIKey: LKAMDFVLYPZGKQ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of recombinant Trypanosoma brucei rhodesiense MVAT4 rhodesain expressed in Pichia pastoris using Z-FR-AMC as substrate by fluorometry
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.42, ALogP 4.44, HBA 6, HBD 2, PSA 62.73, QED 0.57
Compound (SMILES): Oc1cccc(-c2cnc3[nH]nc(-c4cccc(O)c4)c3c2)c1
InChIKey: TYVKILZNVZGMIM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 303.32, ALogP 3.7, HBA 4, HBD 3, PSA 82.03, QED 0.53
Compound (SMILES): COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(SC)cc2)ccc1O
InChIKey: GCBABDNEHNSTQA-LMSSTIIKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 600.8, ALogP 4.49, HBA 7, HBD 3, PSA 116.17, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccc(cc2)OCCCCCCCCC(=O)N2CCC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: GRRBHLUBSJAWQE-GZNUUUAQSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 = 341.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 569.74, ALogP 3.72, HBA 6, HBD 2, PSA 117.34, QED 0.5
Compound (SMILES): CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1
InChIKey: KPVOMFSRGWGDAC-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.51, ALogP 4.61, HBA 6, HBD 0, PSA 52.71, QED 0.37
Compound (SMILES): Cc1ccc(Cn2c(O)nc3c(Cl)nc(N)nc32)c(F)c1
InChIKey: HVPWZMMRXNRODN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of PU-H71-FITC3 binding to recombinant N-terminal HSP90alpha (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 307.72, ALogP 2.26, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): Cc1ccccc1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HVRASXRMCOQSPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 395.47, ALogP 5, HBA 6, HBD 0, PSA 59.46, QED 0.42
Compound (SMILES): Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Cl)cc4)c(=O)o3)c(=O)c21
InChIKey: RSSHXKVUURRAKX-LBPRGKRZSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO cells measured by calcium based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.79, ALogP 1.69, HBA 9, HBD 0, PSA 100.74, QED 0.5
Compound (SMILES): Cn1cc(-c2ccn3c(-c4ccc(-c5ccc(Cl)cc5)s4)cnc3c2)cn1
InChIKey: LBLFDFHMBOQSLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) using 5' FAM-KKLNRTLSVA-COOH peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.9, ALogP 5.78, HBA 5, HBD 0, PSA 35.12, QED 0.39
Compound (SMILES): CCN(CCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1OC
InChIKey: SYVZGOFSSNTPEM-QGOAFFKASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase by Ellman's method
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 488.63, ALogP 5.65, HBA 6, HBD 1, PSA 62.24, QED 0.19
Compound (SMILES): COc1cc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc(OC)c1
InChIKey: ORNADEHMGKTUNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 518.57, ALogP 3.91, HBA 9, HBD 3, PSA 115.84, QED 0.33
Compound (SMILES): CCNC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N
InChIKey: XMXNMDQZYHHSSJ-HXUWFJFHSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.45, ALogP 3.34, HBA 5, HBD 4, PSA 117.34, QED 0.47
Compound (SMILES): Cc1nccc(N2c3ccc(C4(NC(=O)c5ccc(F)cc5)CC4)cc3[C@H]3CC[C@H]32)n1
InChIKey: VCLZBRMKJHVJPG-TZIWHRDSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 by human whole blood assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.48, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.67
Compound (SMILES): CNC(=O)C1=C(c2ccc(C)cc2)C[C@](c2ccc(OCCCC(F)(F)F)cc2)(C(F)(F)F)NC1=O
InChIKey: ODHOEYOHFTVHML-QHCPKHFHSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 514.47, ALogP 5.19, HBA 3, HBD 2, PSA 67.43, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N2CN(Cc3c(F)c(F)c(F)c(F)c3F)CCS2(=O)=O)cc1
InChIKey: LDGVDMSVRUABPI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by measured for 10 to 100 secs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 969.3 nM (pChEMBL 6.010000228881836)
Descriptors: MW 471.43, ALogP 1.64, HBA 5, HBD 1, PSA 100.78, QED 0.42
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCC(N)=O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: POJQBYYUMXODOK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 535.07, ALogP 4.93, HBA 6, HBD 2, PSA 107.08, QED 0.33
Compound (SMILES): Cn1nnc2cc(-c3c[nH]c4ccccc34)ccc21
InChIKey: GYIIYUYSRRMECT-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO2 expressed in mouse P815B cells assessed as kynurenine concentration formation using L-tryptophan as substrate incubated for 7 hrs by UPLC analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 248.29, ALogP 3.12, HBA 3, HBD 1, PSA 46.5, QED 0.56
Compound (SMILES): O=C(NCc1ccc(CN2CCC2)cc1)c1ccc2nncn2c1
InChIKey: XCHVKCPMWXBIRJ-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Binding affinity to human His-ENL YEATS domain assessed as dissociation constant by SPR analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 321.38, ALogP 1.86, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): Cc1ccccc1-c1oc(CCC(=O)O)nc1-c1ccccc1
InChIKey: UOGWMBJTFZMJLA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 307.35, ALogP 4.33, HBA 3, HBD 1, PSA 63.33, QED 0.76
Compound (SMILES): CCCCc1[nH]c(=O)c(C(=O)NCC)c(O)c1-c1c(OC)cccc1OC
InChIKey: NAWIBBOIHLVUGN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor expressed in HEK293T cells assessed as compound stimulated inhibition of forskolin stimulated cAMP production incubated for 30 mins by HTRF assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.44, ALogP 2.86, HBA 5, HBD 3, PSA 100.65, QED 0.66
Compound (SMILES): CC(=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HLVUOTLGLQRVLG-NJYVXCEBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 846.05, ALogP -0.39, HBA 12, HBD 9, PSA 263.45, QED 0.05
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: GPNNPIRKRNAEGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 367.43, ALogP 3.19, HBA 5, HBD 1, PSA 81.06, QED 0.77
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(NC4CCCC(O)C4)n3)cc12
InChIKey: LPMINUZUMUXWKI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 52.86 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.4, ALogP 3.04, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: AWOSHOXWJZWZLO-LJULZQMYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20s proteasome beta 5c subunit using suc-WLA-AMC as flurogenic substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1483.5 nM (pChEMBL 5.829999923706055)
Descriptors: MW 580.68, ALogP 1.63, HBA 7, HBD 3, PSA 138.6, QED 0.31
Compound (SMILES): CN1CCC(NC(=O)c2ccc(Nc3ncc4c(F)cn(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: ZHZUHNWBNIKEGE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human WEE1 using LSNLYHQGKFLQTFCGSPLYRRR peptide as substrate incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 503.58, ALogP 3.75, HBA 8, HBD 3, PSA 108.2, QED 0.37
Compound (SMILES): COc1cc2c(cc1O)CN(Cc1ccccc1CNC(=O)c1ccccc1Cl)CC2
InChIKey: AIYKVNCJQXICKY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperone from dopamine D3 receptor (unknown origin)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 436.94, ALogP 4.54, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): CCN(Cc1ccc(-c2cn[nH]c2)cc1)C(=O)[C@@H]1CCCN(c2cccc(OC(C)(C)C(=O)N3CCNCC3)c2)C1.Cl
InChIKey: VDOZSBIDVZNELF-UFTMZEDQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 558.73, ALogP 3.93, HBA 6, HBD 2, PSA 93.8, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: LYQKDSUXFTUIFE-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 532.71, ALogP 6.15, HBA 6, HBD 0, PSA 59.08, QED 0.31
Compound (SMILES): COc1ccc(CN2CCC(c3cc4ccccc4o3)CC2)cc1OC
InChIKey: IWKUJBDKKVVRFI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChe using S-butyrylthiocholine iodide as substrate measured after 7 mins by Ellman's method
Measurement: IC50 = 64595 nM (pChEMBL 4.190000057220459)
Descriptors: MW 351.45, ALogP 4.83, HBA 4, HBD 0, PSA 34.84, QED 0.66
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCCCOc3cccc2c3)cc1OC
InChIKey: JOZMVUXPQMRQOL-KLBQNTFLSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 743.94, ALogP 8.62, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2C3CCC2CC3)CC(=O)NC2CCC2)nn1C1CCCC1.Cl
InChIKey: LGZRLWQLEIRFNL-ZKAKCLRBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 563.74, ALogP 4.86, HBA 7, HBD 2, PSA 97.72, QED 0.38
Compound (SMILES): CC1(C)CC(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)cs3)c(=O)n(-c3ccccc3C(F)(F)F)c2C1
InChIKey: FPJVFRQMWZEUKG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.98, ALogP 7.46, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): CCOc1ccc2c(c1)O/C(=C\c1cc(C)c(OC(C)(C)C(=O)O)c(C)c1)C2=O
InChIKey: CENWAQSNUVVQEY-ODLFYWEKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.44, ALogP 4.56, HBA 5, HBD 1, PSA 82.06, QED 0.72
Compound (SMILES): COc1ccc([C@@H](C)O)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: UNSUWAXGWVJBJU-OAHLLOKOSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 429.54, ALogP 3.77, HBA 7, HBD 1, PSA 94.31, QED 0.66
Compound (SMILES): CC(=O)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: SHLSBRPMTUAAJF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.43, ALogP 2.24, HBA 7, HBD 3, PSA 114.45, QED 0.61
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCCC[C@@]3(F)CCCNC3)cc(Cc3ccccc3)n2)nn1
InChIKey: BSBOQPNAEBOCDQ-DEOSSOPVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 436.54, ALogP 3.07, HBA 6, HBD 2, PSA 84.73, QED 0.53
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N2C(=O)/C(=C\c3cn(C(C)=O)c4ccccc34)N=C2c2ccccc2)cc1
InChIKey: BTHVYQLEKGSLEW-PCLIKHOPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: Ki = 487.3 nM (pChEMBL 6.309999942779541)
Descriptors: MW 526.57, ALogP 3.96, HBA 7, HBD 1, PSA 117.91, QED 0.4
Compound (SMILES): Cc1cc(O)cc2c1O[C@](C)(CCC=C(CO)CO)CC2
InChIKey: KQBGNPDGMXQZIZ-QGZVFWFLSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 292.38, ALogP 2.48, HBA 4, HBD 3, PSA 69.92, QED 0.73
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCCCOc3cccc2c3)cc1OC
InChIKey: RDJGELWAXUTIEU-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 729.91, ALogP 8.23, HBA 9, HBD 0, PSA 101.99, QED 0.21
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2cc(F)cc(F)c2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Oc2ccccc2)CCc2ccccc2)cc1
InChIKey: GIKVNSQPXRVNMZ-TUXQBMJVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured using Dixon equation by fluorometric enzyme assays
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 636.69, ALogP 5.95, HBA 5, HBD 2, PSA 101.57, QED 0.18
Compound (SMILES): Cc1nc2c(C(C)c3ccc(C(F)(F)F)cc3)nn(C)c2c(=O)[nH]1
InChIKey: WQKGQDCYZQHQDM-UHFFFAOYSA-N
Target: GMP-stimulated 3',5'-cyclic nucleotide phosphodiesterase (SINGLE PROTEIN), Macaca mulatta
UniProt: B3VTJ2
Assay: PDE2 Inhibition Assay: In a typical experiment the PDE2 inhibitory activity of the compounds of the present invention was determined in accordance with the following experimental method. Rhesus PDE2A3 was amplified from rhesus macaque brain cDNA (Biochain Institute, Hayward, Calif.) using primers based on human PDE2A sequence (accession NM_002599.3) where the forward primer containing a Kozak consensus was 5′-gccaccatggggcaggcatgtggc-3′ and the reverse primer was 5′-tcactcagcatcaaggctgca-3′. Amplification with Easy-A High-Fidelity PCR cloning enzyme (Stratagene, La Jolla, Calif.) was 95° C. for 2 minutes followed by thirty three cycles of 95° C. for 40 seconds, 52° C. for 30 seconds, and 72° C. for 2 minutes 48 seconds. Final extension was 72° C. for 7 minutes. The PCR product was TA cloned into pcDNA3.3-TOPO (Invitrogen, Carlsbad, Calif.) according to standard protocol. A consensus sequence was developed from multiple clones and then deposited into GenBank (EU812167). AD293 cells (Stratagene, La Jolla, Calif.) with 70-80% confluency were transiently transfected with rhesus PDE2A3/pcDNA3.3-TOPO using Lipofectamine 2000 according to manufacturer specifications (Invitrogen, Carlsbad, Calif.). Cells were harvested 48 hours post-transfection and lysed by sonication (setting 3, 10×5 sec pulses) in a buffer containing 20 mM HEPES pH 7.4, 1 mM EDTA and Complete Protease Inhibitor Cocktail Tablets (Roche, Indianapolis, Ind.). Lysate was collected by centrifugation at 75,000×g for 20 minutes at 4° C. and supernatant utilized for evaluation of PDE2 activity. The fluorescence polarization assay for cyclic nucleotide phosphodiesterases was performed using an IMAP® FP kit supplied by Molecular Devices, Sunnyvale, Calif. (product # R8139). IMAP® technology has been applied previously to examine the effects of phosphodiesterase inhibitors (Huang, W., et al., J. Biomol Screen, 2002, 7: 215). Assays were performed at room temperature in 384-well microtiter plates with an incubation volume of 20.2 μL. Solutions of test compounds were prepared in DMSO and serially diluted with DMSO to yield 8 μL of each of 10 solutions differing by 3-fold in concentration, at 32 serial dilutions per plate. 100% inhibition is determined using a known PDE2 inhibitor, which can be any compound that is present at 5,000 times its Ki value in the assay described below, such as Bay 60-7550 (Ki-0.2 nM) at 1 μM concentration for 100% inhibition. Bay 60-7550 was obtained from Axxora via Fisher Scientific (cat# ALX-270-421-M025/cat#NC9314773). Put another way, any compound with Ki of 0.2 to about 2 nM could be used at 1 to 10 μM. 0% of inhibition is determined by using DMSO (1% final concentrations).
Measurement: Ki = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 336.32, ALogP 3.14, HBA 4, HBD 1, PSA 63.57, QED 0.78
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: PIGGMXRCAYMJCI-YFWBWJTRSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1106.36
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2Cl)c2ccccc2O1
InChIKey: VNNKVVSLTAJBOA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 302.76, ALogP 2.59, HBA 3, HBD 1, PSA 55.56, QED 0.95
Compound (SMILES): CC(C)(Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1)C(=O)NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: RMPVISSINVHDKH-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 682.87, ALogP 6.36, HBA 8, HBD 1, PSA 119.81, QED 0.2
Compound (SMILES): COc1ccc(F)cc1[C@H]1C[C@@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: GZSCSKUGXORHGO-APWZRJJASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 396.46, ALogP 3.84, HBA 4, HBD 2, PSA 63.35, QED 0.54
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ncc4c3N(C)C2=O)c1F
InChIKey: NAXMPDJKRUSHCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 375.34, ALogP 2.83, HBA 5, HBD 1, PSA 83.58, QED 0.76
Compound (SMILES): C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIKey: AJXRZKIHWZAXJZ-QHCPKHFHSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 535.61, ALogP 3.92, HBA 7, HBD 3, PSA 149.23, QED 0.24
Compound (SMILES): Cn1c(Cc2nn(CCCO[Si](C)(C)C(C)(C)C)c(=O)c3ccccc23)nnc1SCCCCCCCC(=O)Nc1ccc(Cl)cc1Cl
InChIKey: UWFBQOBRCWVTNY-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of IL2 incubated for 30 mins followed by IL2 addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 731.87
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2c(C)c(O)c(C=O)c(C)c2O1)CCC=C(CO)CO
InChIKey: GIHAUQIYRANKBK-HNSKJODESA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 470.65, ALogP 6.05, HBA 5, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): COc1cccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.Cl
InChIKey: ARLLDQOFNQUDTP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0263 nM (pChEMBL 10.579999923706055)
Descriptors: MW 396.49, ALogP 3.28, HBA 5, HBD 4, PSA 94.58, QED 0.47
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)ncc2C#N)s1
InChIKey: XHAWHVHQZTVHLI-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 492.61, ALogP 3.24, HBA 11, HBD 2, PSA 111.46, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(N2C(=O)Nc3c(C(=O)N[C@@H]4CCCNC4)sc4nccc2c34)cc1
InChIKey: DWDORWBIHRWDLV-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to recombinant unphosphorylated human GST-tagged BTK kinase domain (389 to 659 residues) expressed in insect cells incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 451.55, ALogP 4.25, HBA 6, HBD 3, PSA 95.59, QED 0.54
Compound (SMILES): CCCCC1(c2cc(OC)c3cc(CC)c(=O)oc3c2)CCCC1
InChIKey: RFXZIQBBVOMESH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.45, ALogP 5.37, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(OC)c(OC)c1
InChIKey: NTQILTFORVTUIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 73.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 394.45, ALogP 2.07, HBA 7, HBD 2, PSA 116.95, QED 0.66
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCN(C(C)=O)CC4)c3)ncc2Br)s1
InChIKey: JJUAVZQHRBSKOY-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK2/Cyclin A using histone H1 as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 502.44, ALogP 4.12, HBA 8, HBD 2, PSA 86.28, QED 0.54
Compound (SMILES): CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cn1
InChIKey: YDBNEDDJBRLASN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 expressed in baculovirus expression system using 5-FAM-KRELVEPLTPSGEAPNQALLR-CONH2 substrate preincubated for 1 hr followed by ATP and substrate addition
Measurement: IC50 = 29.66 nM (pChEMBL 7.53000020980835)
Descriptors: MW 452.54, ALogP 5.6, HBA 6, HBD 1, PSA 58.87, QED 0.35
Compound (SMILES): Cc1ccc(-c2n[nH]cc2N2CCCNCC2)cc1
InChIKey: GEKVZXHRWKQTBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 256.35, ALogP 2.18, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(N(C)C)cc2O)cc1
InChIKey: CKBUWHDBRBEYOF-IZZDOVSWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A by multimode plate reader assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 297.35, ALogP 3.36, HBA 4, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): C[C@H](CCc1ccc(Cl)cc1)NCc1ccc(C(F)(F)F)cc1
InChIKey: SNSIQWWUXFSTGO-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells measured by Patch-clamp assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 341.8, ALogP 5.47, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3sccc3Br)nn2-c2ccccc2)cc1
InChIKey: PZIIJSJPBSABPW-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 incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.35, ALogP 4.49, HBA 7, HBD 3, PSA 92.07, QED 0.29
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3cc(C)cc(C)c3)c2N2CCC(N)CC2)c1
InChIKey: KYXZXYZWAQWHBG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.58, ALogP 5.16, HBA 4, HBD 2, PSA 71.25, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCC/C=C\COc3cccc2c3)cc1OC
InChIKey: CJICCQJQZUCWHW-GTKPNJOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 741.92, ALogP 8.4, HBA 9, HBD 0, PSA 101.99, QED 0.17
Compound (SMILES): Cc1cc(C(=O)N(CC(N)=O)CC(c2ccccc2)c2ccccc2)cn(C)c1=O
InChIKey: MIRPYAPMDVGAIO-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 403.48, ALogP 2.45, HBA 4, HBD 1, PSA 85.4, QED 0.66
Compound (SMILES): CC1(N)CCN(c2ccc3c(n2)CN2CCN(c4ccc(C#N)c5ncccc45)C[C@@H]32)CC1
InChIKey: LDISRPMCMZFMTM-QHCPKHFHSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK293-Blue cells assessed as inhibition of R848-induced NF-kappaB/AP-1 activation measured after 20 hrs using quanti-blue as substrate by SEAP reporter gene based spectrophotometry assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 439.57, ALogP 3.2, HBA 7, HBD 1, PSA 85.31, QED 0.66
Compound (SMILES): CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2C(F)(F)F)C1
InChIKey: CNOLHUAPQVYQAP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bak derived peptide from Bcl-xL (unknown origin) measured after 15 mins by microplate reader assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 936.45, ALogP 9.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(c4ccccc4)CC3)c(O)cc(O)c12
InChIKey: YGFJBOYRLFMCSC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 443.5, ALogP 4.96, HBA 6, HBD 3, PSA 94.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc2cc(F)ccc2oc1=O
InChIKey: LZZPJJGCMNPSHV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 243.21, ALogP 0.58, HBA 4, HBD 1, PSA 90.37, QED 0.74
Compound (SMILES): CCCCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: KECDRMOQNBKGFQ-GVDBMIGSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) Neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 398.5, ALogP 1.45, HBA 5, HBD 5, PSA 128.79, QED 0.26
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: OQEFDOYMOOWZFF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.22, ALogP 4.36, HBA 4, HBD 2, PSA 81.57, QED 0.72
Compound (SMILES): Nc1nc2cc(-c3nn(CCCCC(=O)NO)c4ncnc(N)c34)ccc2o1
InChIKey: QAJDWPQGDOKRRH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 382.38, ALogP 1.47, HBA 10, HBD 4, PSA 171, QED 0.22