lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WDMRMTAXJBLPSA-QPLNMOKZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human oxytocin receptor expressed in HEK293 cells coexpressing Rluc8-tagged Galphaq, N-terminal GFP-tagged Ggamma2 and Gbeta1 protein incubated for 2 mins in presence of TMH5-TAT peptide by Gq protein activation based BRET assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1007.21
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 (unknown origin) assessed as dissociation constant by proteros reporter displacement assay
Measurement: Kd = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): N#Cc1ccc(CSc2ccc3nc(N)sc3c2)cc1
InChIKey: QGVLQSFGSQHYEK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 297.41, ALogP 4.04, HBA 5, HBD 1, PSA 62.7, QED 0.74
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 2001.24 nM (pChEMBL 5.699999809265137)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): O=C(NN=C1CCCCC1)c1ccc(Br)cc1
InChIKey: MYANQCMUOIPHBP-UHFFFAOYSA-N
Target: N-glycosylase/DNA lyase (SINGLE PROTEIN), Homo sapiens
UniProt: O15527
Assay: Inhibition of human OGG1 catalytic activity assessed as reduction trapping of substrates using AP site containing substrate by measuring concentration of compound needed to reduce borohydride trapping by 50% in presence of sodium cyno-borohydride by gel electrophoresis method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 295.18, ALogP 3.5, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: JJCUWNNRXLJESQ-HTIJBOQQSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at human neurotensin receptor 1 in HT-29 cells assessed as intracellular calcium mobilization by Fura-2 dye based spectrofluorimetry analysis
Measurement: EC50 = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1396.81
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to wild-type human partial length TXK tyrosine kinase (L238 to W527 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(F)c1
InChIKey: HAQMQDDWVQZFKC-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1
InChIKey: COGCORROFSOJTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.59, ALogP 3.73, HBA 6, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Q30H mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 3 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BFFQYKUVLBOQCF-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.29, ALogP 5.6, HBA 4, HBD 1, PSA 72.2, QED 0.47
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
InChIKey: DUCNNEYLFOQFSW-PMERELPUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to human recombinant IDH1 expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by non-denaturing mass spectroscopic analysis
Measurement: Kd = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 558.61, ALogP 3.68, HBA 6, HBD 3, PSA 135.34, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1cccc(F)c1
InChIKey: HVTXRORQGFKKQP-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P61604
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.39, ALogP 4.43, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: JAHUHEDUDMTTTF-COWZOJLOSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) incubated for 60 mins by FP based binding assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 486.64, ALogP 2.81, HBA 6, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JGZRPGFDKODUGU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2AR expressed in CHO cells
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 457.6, ALogP 3.22, HBA 6, HBD 0, PSA 70.16, QED 0.54
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MTISNBALOIDBIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at human dopamine D4 receptor transfected in HEK293T cells co-transfected with Galpha-qi assessed as activation of GPCR-mediated receptor signaling incubated for 90 mins by IP-one HTRF assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WONGRAWCJSVHOJ-GYRZNHFHSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of plasma kallikrein (unknown origin) using Ac-NLTR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3560.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: MRABWNRNUTUZGB-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Diamine Oxidase (DAO) Selectivity Assay: ReagentsPromega ROS-Glo H2O2 Assay Kit, 50 ml. Cat No. G8821Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.Positive Control (Aminoguanidine):1 mM stock diluted to 1 to 0.0001 and 0.00003 mM in drug plate, resulting in a concentration of 3 to 0.001 and 0.0003 uM in the assay.DAO:DAO batch is obtained from Sigma Enzyme is reconstituted in sodium phosphate buffer at 10 mg/mLAssay Plates: 96 well white polystyrene, flat bottom plates: Fisher, Cat No. DPS-134-050AProcedure:1. Dilute 400 ul DAO enzyme in 4 mL Assay Buffer (enough for one plate). Add 40 ul DAO enzyme to all wells (excluding G+H 12, assay buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of Aminoguanidine down column 11 and to E+F 125. Add 0.5 μl DMSO (100% activity control) to C+D 126. Cover plate and incubate for 20 minutes at room temp on a plate shaker7. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final ConcnAssay Buffer 2 ml 3 ml —8.5M Cadaverine 23 μl 34.5 μl 97.8 mMH2O2 Substrate (1:80) 25 μl 37.5 μl 125 μM8. Add 10 μl Start Mix to all wells9. Incubate for 60 min at room temp on a plate shaker10. Prepare Detection Reagent: Volume Reagent 1 × plate 2 × plate Luciferin 5 ml 10 ml D-cysteine (1:100) 50 μl 100 μl Signal Enhancer (1:100) 50 μl 100 μl11. Add 50 μl Detection Regent to each well EXCEPT No Luciferin controls (A+B 12, add 50 μl assay buffer)12. Incubate for 20 min at room temp on a plate shaker, protected from light13. Measure luminescence using a plate reader (integration 500 ms)Values for the blank (no DAO controls) are subtracted from all samples. DMSO controls are set as 100% activity and samples are calculated as a % of the DMSO control. Data is plotted using Graphpad Prism software, and a non-linear regression line is calculated using a variable slope sigmoidal dose response equation.:Y=Bottom+(Top-Bottom)/(1+10{circumflex over ( )}((LogIC50−X)*HillSlope)).Where X is the logarithm of concentration and Y is the response. The IC50 is the concentration of the drug that produces a percentage control fluorescence value midway between the saturation and zero effect plateaus. Two independent assays are usually performed, and the mean IC50 is reported.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.49, ALogP 3.66, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to JAK3 (unknown origin) assessed as dissociation constant by proteros reporter displacement assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1
InChIKey: PZGSYNNVPNLHQG-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 672.12, ALogP 5.26, HBA 6, HBD 1, PSA 113.51, QED 0.36
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in baculovirus infected BTI insect cells incubated for 1 hr by luminescence based assay
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Binding affinity to wild-type human partial length TEC (L341 to D620 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)s1
InChIKey: COGCORROFSOJTQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 464.59, ALogP 3.73, HBA 6, HBD 2, PSA 87.9, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Q30R mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 4 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C
InChIKey: DUCNNEYLFOQFSW-PMERELPUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Binding affinity to human recombinant IDH1 R132H mutant expressed in Escherichia coli BL21(DE3) pLysS cells assessed as dissociation constant by non-denaturing mass spectroscopic analysis
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 558.61, ALogP 3.68, HBA 6, HBD 3, PSA 135.34, QED 0.32
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MTISNBALOIDBIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N4)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: WONGRAWCJSVHOJ-GYRZNHFHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin) using Ac-QRFR-pNA as substrate preincubated for 30 mins followed by substrate addition and measured for 7 mins by spectrophotometric method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 3560.06
Compound (SMILES): CCc1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIKey: MRABWNRNUTUZGB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.49, ALogP 3.66, HBA 5, HBD 1, PSA 73.05, QED 0.76
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to TYK2 (unknown origin) assessed as dissociation constant by proteros reporter displacement assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of porcine kidney DAO incubated for 60 mins using H2O2 substrate by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to wild-type human partial length ITK (R335 to L620 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 5 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(F)cc2)CC1
InChIKey: MTISNBALOIDBIX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at PKA-tagged human dopamine D4 receptor transfected in HEK293T cells expressing (EA)-beta-arrestin and GRK2 assessed as beta-arrestin recruitment incubated for 3 hrs by chemiluminescence based PathHunter assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 491.61, ALogP 4.27, HBA 5, HBD 2, PSA 60.08, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at C-terminal RLuc8-fused D1R (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 110.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 (unknown origin) by direct binding assay
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of FYN (unknown origin) by trFRET binding assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of MLK3 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): O=C(Nc1cccc([C@@H]2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1
InChIKey: ZJSNZHATZAWKIQ-VWLOTQADSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.64, ALogP 4.2, HBA 7, HBD 4, PSA 112.65, QED 0.28
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93C mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZJAPTWLOYMLZGR-WTBBZCIKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-MSH from human melanocortin receptor 4 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 977.18, ALogP -0.5, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQU5
Assay: Inhibition of PAK6 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse BaF3 cells assessed as reduction in cell viability by MTT assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Diamine Oxidase (DAO) Selectivity Assay: ReagentsPromega ROS-Glo H2O2 Assay Kit, 50 ml. Cat No. G8821Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.Positive Control (Aminoguanidine):1 mM stock diluted to 1 to 0.0001 and 0.00003 mM in drug plate, resulting in a concentration of 3 to 0.001 and 0.0003 uM in the assay.DAO:DAO batch is obtained from Sigma Enzyme is reconstituted in sodium phosphate buffer at 10 mg/mLAssay Plates: 96 well white polystyrene, flat bottom plates: Fisher, Cat No. DPS-134-050AProcedure:1. Dilute 400 ul DAO enzyme in 4 mL Assay Buffer (enough for one plate). Add 40 ul DAO enzyme to all wells (excluding G+H 12, assay buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of Aminoguanidine down column 11 and to E+F 125. Add 0.5 μl DMSO (100% activity control) to C+D 126. Cover plate and incubate for 20 minutes at room temp on a plate shaker7. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final ConcnAssay Buffer 2 ml 3 ml —8.5M Cadaverine 23 μl 34.5 μl 97.8 mMH2O2 Substrate (1:80) 25 μl 37.5 μl 125 μM8. Add 10 μl Start Mix to all wells9. Incubate for 60 min at room temp on a plate shaker10. Prepare Detection Reagent: Volume Reagent 1 × plate 2 × plate Luciferin 5 ml 10 ml D-cysteine (1:100) 50 μl 100 μl Signal Enhancer (1:100) 50 μl 100 μl11. Add 50 μl Detection Regent to each well EXCEPT No Luciferin controls (A+B 12, add 50 μl assay buffer)12. Incubate for 20 min at room temp on a plate shaker, protected from light13. Measure luminescence using a plate reader (integration 500 ms)Values for the blank (no DAO controls) are subtracted from all samples. DMSO controls are set as 100% activity and samples are calculated as a % of the DMSO control. Data is plotted using Graphpad Prism software, and a non-linear regression line is calculated using a variable slope sigmoidal dose response equation.:Y=Bottom+(Top-Bottom)/(1+10{circumflex over ( )}((LogIC50−X)*HillSlope)).Where X is the logarithm of concentration and Y is the response. The IC50 is the concentration of the drug that produces a percentage control fluorescence value midway between the saturation and zero effect plateaus. Two independent assays are usually performed, and the mean IC50 is reported.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Q30E mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at C-terminal RLuc8-fused D2 long receptor (unknown origin) transfected in human HEK293T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 5 mins in presence of coelenterazine H by BRET assay
Measurement: IC50 = 337.5 nM (pChEMBL 6.46999979019165)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Mus musculus
UniProt: Q62137
Assay: Inhibition of JAK3 in mouse BaF3 cells assessed as reduction in cell viability in presence of 0.1 mM H2O2 by MTT assay
Measurement: IC50 = 790.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): Cc1cnc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
InChIKey: LVEUPFUJRKZPEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 411.82, ALogP 2.84, HBA 6, HBD 1, PSA 95.8, QED 0.56
Compound (SMILES): CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
InChIKey: GJMZWYLOARVASY-NTCAYCPXSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Affinity Phenotypic Cellular interaction (pSTAT5 inhibition in CD4+ T cells) EUB0000006b JAK3
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 428.5, ALogP 4.67, HBA 6, HBD 1, PSA 103.74, QED 0.38
Compound (SMILES): COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br
InChIKey: XCOSAQGGGZDYJN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.2, ALogP 4.59, HBA 3, HBD 2, PSA 66.84, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(SCc2ccccc2)cc1Cl
InChIKey: VVGWLEPPAHMEIE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.91, ALogP 2, HBA 5, HBD 3, PSA 109.49, QED 0.62
Compound (SMILES): COC[C@H]1C[C@@H](c2nc3ccc4cc5c(cc4c3[nH]2)OCc2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)ccc2-5)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
InChIKey: GXDGJFIBYNZDAU-FPPGZCKWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in wild type HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 834.97, ALogP 6.63, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: XMVRIQFKEVJZEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 442.95, ALogP 2.82, HBA 6, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): COc1ccc2c(c1OC)-c1c(Br)ccc3c1[C@H](C2)N(C)CC3
InChIKey: BEKOHGQOLPINNR-AWEZNQCLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1R (unknown origin) transfected in human HEK293T cells assessed as increase in cAMP accumulation incubated for 2 hrs by cAMP Glo-sensor assay
Measurement: IC50 = 3887 nM (pChEMBL 5.409999847412109)
Descriptors: MW 374.28, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.79