lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CNC(=O)C1CCCCC1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: PIHGKQLJAXJMTF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 441.98, ALogP 3.15, HBA 4, HBD 2, PSA 95.58, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: IJBAPUBJJRGFEI-JWDFLIAJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 50210 nM (pChEMBL 4.300000190734863)
Descriptors: MW 497.64, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.34
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: IIRJKMJZLJRGQN-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R117
Assay: Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced STAT1 phosphorylation preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.48, ALogP 3, HBA 10, HBD 3, PSA 142.67, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XRUVLDILTYCIKH-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 456.96, ALogP 4.3, HBA 6, HBD 2, PSA 83.56, QED 0.6
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1cccc(Br)c1)[C@H](CC)C(=O)N2C
InChIKey: NQROQCRXQDNZSD-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) using Ser/Thr 16 as substrate after 60 mins by Z-LYTE activity assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 636.6, ALogP 4.97, HBA 8, HBD 2, PSA 102.93, QED 0.34
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccccc3)cc2s1
InChIKey: WWHQYWKHVWHIKD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 283.36, ALogP 2.81, HBA 4, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): Cl.Cl.N#Cc1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: UQNBKBFUGPTVCX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in HEK293 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 580.64, ALogP 5.9, HBA 6, HBD 3, PSA 95.41, QED 0.24
Compound (SMILES): NCc1ccc(S(=O)(=O)c2cccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3)c2)s1
InChIKey: VAXRNWISRHDJAY-KRWDZBQOSA-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 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 510.63, ALogP 3.41, HBA 7, HBD 1, PSA 106.77, QED 0.5
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](F)(Br)[C@H]1O)Oc1ccccc1
InChIKey: ZTJBRLHJSDGEDC-RSGUMUMRSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2a infected in human HuH7 replicon cells after 5 days by RT-PCR analysis
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 594.33, ALogP 1.99, HBA 10, HBD 3, PSA 158.18, QED 0.21
Compound (SMILES): CCc1cccc(N2CCN(C)CC2)c1Cl
InChIKey: WDYXVLOKALEPOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 89.9 nM (pChEMBL 7.050000190734863)
Descriptors: MW 238.76, ALogP 2.65, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(O)[C@H]1CC[C@](O)(C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NIKFOKKZAYXJKS-PNOGGZOTSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activity at PXR (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 669.59, ALogP 5.34, HBA 5, HBD 2, PSA 111.98, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(CC7CC7)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: OYZWQPOQFLJIFK-OWDVXBOWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 50.27 nM (pChEMBL 7.300000190734863)
Descriptors: MW 595.83, ALogP 5.62, HBA 6, HBD 0, PSA 37.41, QED 0.39
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1cccc2ccccc12
InChIKey: MBPFYWWVUAASJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 474.54, ALogP 4.7, HBA 6, HBD 2, PSA 106.08, QED 0.38
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccccc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(C(F)(F)F)c1
InChIKey: NLFFJXBANCVTJV-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 608.67, ALogP 6.12, HBA 6, HBD 1, PSA 65.77, QED 0.24
Compound (SMILES): Cn1cc2c(nc(NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)n1
InChIKey: ZYQJMXBLKSAHAS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase by [alpha-32P]ATP based method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.64, ALogP 3.04, HBA 13, HBD 2, PSA 152.09, QED 0.2
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: GYXAJVPFFILTAV-NSOVKSMOSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of HGFA catalytic domain (unknown origin) preincubated for 30 mins followed by Boc-QLR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 641.8, ALogP 4.26, HBA 8, HBD 6, PSA 185.31, QED 0.05
Compound (SMILES): COc1cc(C(=O)NS(C)(=O)=O)c(F)cc1-c1cnc(Oc2cc(F)ccc2F)c(Cl)c1
InChIKey: PPKNTGHPZNLOFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells after 45 mins by scintillation counting analysis
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.86, ALogP 4.31, HBA 6, HBD 1, PSA 94.59, QED 0.56
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1SC
InChIKey: SCIWGEKFVKSGRB-UHFFFAOYSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo luciferase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.45, ALogP 4.18, HBA 6, HBD 3, PSA 78.94, QED 0.55
Compound (SMILES): COc1ccc(-c2c(=O)n(CCCCN3CCCC(c4c[nH]c5ccccc45)C3)c(=O)n3ccccc23)cc1
InChIKey: LMKOKEWRSZSLAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 1709 nM (pChEMBL 5.769999980926514)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCC(C)C)c(CN)c3)ccc12
InChIKey: KKYUTGBWWGRFGM-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 9660 nM (pChEMBL 5.010000228881836)
Descriptors: MW 335.45, ALogP 4.29, HBA 4, HBD 2, PSA 74.16, QED 0.73
Compound (SMILES): c1ccc(COc2ccc(CCNc3c4c(nc5ccccc35)CCCC4)cc2)cc1
InChIKey: AWWFDKCWBXMZRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 408.55, ALogP 6.35, HBA 3, HBD 1, PSA 34.15, QED 0.39
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCCCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: XURBWODDNQLVLK-JYBAGDLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1759.06
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: WJWCBGVYWUSETH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzyme Kinase Activity Assay: The enzyme reaction substrate Poly(Glu,Tyr) 4:1 was diluted with PBS without potassium ion (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4) to 20 μg/mL, 125 μL/well to coat the enzyme plate, and reacted at 37° C. for 12-16 hours. After the liquid was removed from the wells, the plate was washed three times with 200 μL/well of T-PBS (PBS containing 0.1% Tween-20) for 5 minutes each. The enzyme plate was dried in a 37° C. oven for 1-2 hours.50 μL of the ATP solution diluted with the reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was added into each well at a 5 μM final concentration. The compounds were diluted to the appropriate concentration in DMSO, 1 μL/well or containing the corresponding concentrations of DMSO (negative control wells). The reaction was initiated by addition of each kinase domain recombinant protein diluted with 49 μL of reaction buffer. Two control wells without ATP were set in each experiment. The reaction mixtures were placed on a shaker (100 rpm) to react at 37° C. for 1 hour. The plates were washed with T-PBS for three times. 100 μL/well of the primary antibody PY99 dilution was added, and reacted on a shaker (100 rpm) at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of the secondary anti-horseradish peroxidase-labeled goat anti-mouse IgG dilution was added, and reacted on a shaker at 37° C. for 0.5 hour. The plates were washed with T-PBS for three times. 100 μL/well of 2 mg/mL OPD developing solution (diluted with 0.1M citric acid-sodium citrate buffer containing 0.03% H2O2 (pH=5.4)), and reacted in dark for 1-10 minutes at 25° C. (Ultrasound is needed in OPD dissolution, and the developing solution should be prepared on the site). The reaction was quenched with 50 μL/well of 2M H2SO4, and read out at 490 nm using a tunable microplate microplate reader SPECTRA MAX 190.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 541.44, ALogP 4.95, HBA 7, HBD 2, PSA 95.61, QED 0.36
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN[C@H]4CCC[C@H]4C(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: IJBKIJSFUIRJKW-PTCKQWLISA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.57, ALogP 4.89, HBA 8, HBD 3, PSA 134.51, QED 0.28
Compound (SMILES): C[C@H](c1ncc(F)cn1)n1c(=O)[nH]c2cnc(-c3cnc4ccc(F)cn34)nc21
InChIKey: UYSIKZXARCXNKC-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 (866 to 1154 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 394.35, ALogP 2.11, HBA 8, HBD 1, PSA 106.65, QED 0.5
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: RXDHCCKYQJNUFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 254.29, ALogP 2.15, HBA 3, HBD 2, PSA 76.7, QED 0.75
Compound (SMILES): FC(F)(F)c1cc(Oc2nccc3occc23)ccc1-c1cccc2nccn12
InChIKey: ZKXUDWLJTFYOAN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant C-terminal RLuc8-fused human D1 receptor expressed in HEK29T cells co-expressing N-terminal Venus-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment measured after 15 mins in presence of coelenterazine H by BRET assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 395.34, ALogP 5.95, HBA 5, HBD 0, PSA 52.56, QED 0.38
Compound (SMILES): CCc1nc(N)[nH]c1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.Cl
InChIKey: CHDARNNFQGZMGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.45, ALogP 3.41, HBA 5, HBD 2, PSA 93.77, QED 0.58
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(OCC(=O)N(C)C)c(C)c1
InChIKey: NOWBVKVSLVRXAK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 397.56, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1NS(=O)(=O)c1ccccc1
InChIKey: OZEVUWLUKNYTLV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 346.41, ALogP 2.69, HBA 5, HBD 1, PSA 77.52, QED 0.9
Compound (SMILES): CCOC(=O)CN1C(=O)CCc2c(Oc3cc(CN)cc(C(F)(F)F)n3)cccc21
InChIKey: ZVHRTJHLSYKEAK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 ul of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.39, ALogP 3.19, HBA 6, HBD 1, PSA 94.75, QED 0.72
Compound (SMILES): CCc1c(C)[nH]c2c(C#N)c(C)nn2c1=O
InChIKey: ZCAHZFVKTFERAJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 216.24, ALogP 1.07, HBA 4, HBD 1, PSA 73.95, QED 0.77
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)C1
InChIKey: WPDQGDJJVZFPTQ-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)c3ccc(Cl)cc3)cc1)C(=O)N2
InChIKey: SNVQDJKZZSIGPF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 448.87, ALogP 3.69, HBA 5, HBD 3, PSA 108.89, QED 0.52
Compound (SMILES): CC1=C[C@@]2(C)C(=C(C)[C@H]3[C@@H]4C[C@H](C)C[C@H](C)[C@H]4[C@H]4Oc5ccc(cc5)C[C@]5(O)NC(=O)[C@]6(O[C@H]65)C(=O)[C@H]2[C@@H]43)[C@H]1C
InChIKey: NQFJAFJMOUIAAX-MYSPOGDCSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of human PTPsigma
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 543.7, ALogP 4.61, HBA 5, HBD 2, PSA 88.16, QED 0.28
Compound (SMILES): C=CC(=O)N[C@@H]1CCC[C@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: WFULWSGYPNUKDK-MOPGFXCFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.52, ALogP 4.54, HBA 6, HBD 3, PSA 102.16, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)NC3=O)cc1
InChIKey: XGQSYCUIBPJORY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): c1ccc(CN[C@H]2CC[C@@]3(CC2)OCCc2ccccc23)cc1
InChIKey: PNRITCOEFRSXMM-XUTJKUGGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from delta opioid receptor in rat membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 307.44, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)/C=C/c2ccccc2)nn1)C(=O)NO
InChIKey: LOPCOGBTGUDFGY-GNNUASRNSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN on human PLC/PRF/5 cell surface using L-Leu-p-nitroanilide as substrate after 1 hr
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.56, ALogP 2.74, HBA 8, HBD 4, PSA 147.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: PDFVGQUFNHRYCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant full length human carbonic anhydrase-7 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 345.42, ALogP 1.3, HBA 4, HBD 1, PSA 83.71, QED 0.91
Compound (SMILES): CCCCCc1ccc(N(C[C@@H]2CCC(=O)C(F)(F)C2)C(=O)Cc2ccc3ccccc3c2)cc1
InChIKey: JMJQALLCPUGYQT-XMMPIXPASA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 4
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 477.6, ALogP 7.15, HBA 2, HBD 0, PSA 37.38, QED 0.31
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1(Cc2ccccc2)CCNCC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: MBIXNDGDZZBCGB-DKIIUIKKSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 621.81, ALogP 3.73, HBA 8, HBD 6, PSA 171.32, QED 0.07
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1C1CCC(N)C(F)CC1
InChIKey: LFSINWPISNIWOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 464.52, ALogP 3.98, HBA 7, HBD 3, PSA 111.85, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZSCGLTBFOMVGIM-FKRLEHQTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 3 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1296.54
Compound (SMILES): Cc1n[nH]c(=O)c(C)c1-c1ccc(Oc2nccc3occc23)cc1F
InChIKey: YODCDZCSGNUYOR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 recruitment assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.34, ALogP 4.13, HBA 5, HBD 1, PSA 81.01, QED 0.6
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C(F)(F)F
InChIKey: YQTXBRRCIADOFP-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 61.79 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.53, ALogP 3.17, HBA 6, HBD 3, PSA 94.92, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)COCC2
InChIKey: AOGGNJBZAATDJF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 426.35, ALogP 1.51, HBA 6, HBD 3, PSA 117.86, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc2[nH]c(-c3ccc(OC(F)(F)F)cc3)nc2c1
InChIKey: XAHGTSUCGMHRTI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using p53 (317 to 320 residues) conjugated to AMC as substrate incubated for 45 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 350.3, ALogP 4.31, HBA 4, HBD 1, PSA 64.21, QED 0.71
Compound (SMILES): CCN(C)S(=O)(=O)NCc1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: YSMDVXCUNQWGNN-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged GAK kinase domain (12 to 347 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 427.53, ALogP 2.86, HBA 4, HBD 3, PSA 107.19, QED 0.51
Compound (SMILES): CN(C)C(=O)NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: DTZMACLKKFGKBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 387.36, ALogP 3.56, HBA 3, HBD 1, PSA 38.82, QED 0.73
Compound (SMILES): CN(C)Cc1nn(Cc2ccc(C(=O)NO)cc2)c2ccccc12
InChIKey: QJNQAMKQPQVGHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected in human HeLa cells measured after 2 hrs by nano-luciferase reporter gene-based BRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 324.38, ALogP 2.27, HBA 5, HBD 2, PSA 70.39, QED 0.56
Compound (SMILES): CNC(=O)C[C@@H]1COc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: MBKYLPOPYYLTNW-CYBMUJFWSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: scintillation proximity assay (SPA): Test A1 and A2: In order to identify binding to the human MR LBD a scintillation proximity assay (SPA) was adapted to the 384-well format. The MR-LBD (amino acids T729-K985) was expressed as N-terminal fusion with maltose binding protein in Hi5 insect cells by co-infection with recombinant MBP-MR LBD and P23 baculoviruses and crude protein lysate was used in the assay. Tritiated aldosterone is used as the ligand to generate the scintillation signal when brought into proximity of the scintillation (SPA) bead by binding to the MR LBD and test compound affinity (in IC50 values) is defined as the concentration to decrease tritiated aldosterone binding to the MR LBD by 50%.Briefly, in Test A1 the assay was run in 384 well format in 10 mM Tris-HCl, pH 7.5, 0.5 mM EDTA 20 mM NaMoO4, 0.1 mM DTT and 10% glycerol at rt. Compounds were tested in a 7 (Test A1) or 10 (Test A2) concentration response curve ranging from 10 nM to 10 μM (Test A1) or 1 nM to 37 μM (Test A2). Compounds were spotted at the bottom of a well of a 384-well PE Opti-Plate to yield final DMSO concentrations in the assay of 2%. Pre-made MBP-MR/P23 lysate: 3H-aldosterone mix (final assay concentration 7 μg/mL MBP-MR LBD/P23 lysate; 5 nM aldosterone) was added onto the top of the spotted compound and preincubated for 1 h at RT. After 1 h an equal volume anti-rabbit SPA beads (Test A1) or Imaging beads (Test A2) coupled with rabbit anti-MBP were added to the assay mixture and incubated for 3 hrs (Test A1) or >8 h (Test A2) at rt. The inhibition of the scintillation signal by displacement of the bound 3H-aldosterone by test compounds is measured by scintillation counting using a Microbeta Trilux (Wallac) (Test A1) or a by CCD camera detection using a LEADseeker (PerkinElmer) (Test A2).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 399.38, ALogP 1.7, HBA 5, HBD 2, PSA 96.97, QED 0.82
Compound (SMILES): O=C(COc1c(-c2ccccc2Cl)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O
InChIKey: QCKIWMNSBLREPR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as potentiation of daunorubicin-induced cytotoxicity measured after 72 hrs by MTT assay
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 461.86, ALogP 4.8, HBA 6, HBD 1, PSA 94.84, QED 0.43
Compound (SMILES): OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: KATPAPFGRPJUHJ-MXKWNSRKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.94, ALogP 2.14, HBA 8, HBD 4, PSA 116.32, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: CMGWGSMHPCWLOH-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95251
Assay: Inhibition of recombinant human KAT7 catalytic domain using H3 peptide and [3H]-acetyl-coA as substrate incubated for 1 hr by liquid scintillation counter analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 344.37, ALogP 2.6, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: QKOFNHYRIWFNJP-ZMFDIJDJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.122 nM (pChEMBL 9.90999984741211)
Descriptors: MW 3762.28
Compound (SMILES): Nc1ccc(C#Cc2c(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)ccnc2N)nc1
InChIKey: OJUQYRUOIGTYSD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Displacement of fluorescein labeled probe from full length human GST-tagged RIPK1 expressed in Sf9 cells incubated for 60 mins by HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 550.53, ALogP 4.51, HBA 8, HBD 3, PSA 138.15, QED 0.27
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(F)c(Cl)c2)cs1
InChIKey: OKWKUWPOOHUWTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 270.72, ALogP 3.56, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Nc1cccc(-c2cn(Cc3ccc(-c4cn[nH]c4)cc3)nn2)c1
InChIKey: CQVOPNSLELWKJO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 1 hrs by ADP-Glo luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.37, ALogP 2.97, HBA 5, HBD 2, PSA 85.41, QED 0.57
Compound (SMILES): Cc1ccc(C)c(NC(=O)Nc2nnc(SCc3cc(=O)n4cc(C)ccc4n3)s2)c1
InChIKey: SMKWJYKUDJYGHU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 452.57, ALogP 4.41, HBA 8, HBD 2, PSA 101.28, QED 0.34
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc(NCc4ccc(F)cc4)nc4ccccc34)CC2)cc1
InChIKey: WODYNOGIJLNICI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant human N-terminal GST-fused G9a (786 to 1210 residues) expressed in Escherichia coli using biotinylated H3 (1 to 21 residues) as substrate measured after 1 hr in presence of 3H-Adomet by filter binding assay
Measurement: EC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 485.61, ALogP 5.51, HBA 6, HBD 2, PSA 62.31, QED 0.33
Compound (SMILES): Cc1nc(C)c(C(=O)NC23CC4CC(CC(C4)C2)C3)s1
InChIKey: FVMFGNBRCDDCPL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.43, ALogP 3.46, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cn1cc(NC(=O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1
InChIKey: YRQMZPSYSRETPM-YYIAUSFCSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 457.46, ALogP 4.31, HBA 5, HBD 2, PSA 92.67, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)Nc1ccc(CCc2nc3ccccc3n2-c2ccccc2)cc1
InChIKey: QMCPJIWXOYWBTM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 444.4 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.58, ALogP 6.85, HBA 4, HBD 2, PSA 68.18, QED 0.26
Compound (SMILES): Cc1cc(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)n2c1C(=O)NCC2
InChIKey: MMNSIJZDHIWZCU-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 411.48, ALogP 3.37, HBA 5, HBD 2, PSA 89.43, QED 0.67
Compound (SMILES): COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(CCN(C)C)CC4)c3)c2c1
InChIKey: SMEFQJGKKXYNAS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.08, ALogP 5.18, HBA 7, HBD 2, PSA 64.1, QED 0.25
Compound (SMILES): COc1ccc([Te]CC(O)COc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: RASGWFQDNMKKTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 465
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(CC(C)C)C2=C(CCCC2=O)N1
InChIKey: WANKUDAVLWNZIU-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.48, ALogP 4.48, HBA 3, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCNC(=O)COCC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: KCRQGMKGKIDPSQ-FDBDNZMASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human natural killer cells assessed as reduction in IL23/IL18-induced IFNgamma production incubated for 20 to 24 hrs by ELISA
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 3309.65
Compound (SMILES): Cc1ccc(-n2cc(NC(=O)c3ccc(NS(=O)(=O)c4ccccc4)cc3)cn2)cc1
InChIKey: GUKZFIAHQBVXRC-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of bFGFR (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 28150 nM (pChEMBL 4.550000190734863)
Descriptors: MW 432.51, ALogP 4.23, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: VRLVWZJMGUUUAL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H] Spiperone from human D3 receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 508.07, ALogP 4.78, HBA 5, HBD 2, PSA 60.08, QED 0.31
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(F)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ZUCXZBVLICFTKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 391.39, ALogP 1.28, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: KUGPVOOXGNRNOA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 1951 nM (pChEMBL 5.710000038146973)
Descriptors: MW 664.68, ALogP 5.89, HBA 9, HBD 1, PSA 102.46, QED 0.15
Compound (SMILES): Cc1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)n2cc[nH]c(=O)c12
InChIKey: CNQWEWLNIPIGOJ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of MSGRGK(Ac)-GGK(Ac)GLGK(Ac)GGAKRHR-biotin binding to EP300 (1040 to 1160 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by Alphascreen assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 430.43, ALogP 4.08, HBA 5, HBD 1, PSA 80.64, QED 0.53
Compound (SMILES): O=C1CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)ccc4Cl)C3=O)ccc2N1
InChIKey: LLAQZXVXXJPFCA-NRFANRHFSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.85, ALogP 2.15, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): CC(=O)N1CC[C@H]2c3ccc(O)cc3OC[C@]21C
InChIKey: BPPATMDHVHEJIF-GXTWGEPZSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-Pentazocine from human recombinant sigma2 receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.29, ALogP 1.88, HBA 3, HBD 1, PSA 49.77, QED 0.76
Compound (SMILES): CO[C@@H]1C[C@H](Cc2ccc(Cl)cc2)N(C2CCN(c3nc(N)n[nH]3)CC2)C1
InChIKey: CWVKUWZSIMMEOV-DLBZAZTESA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Mus musculus
UniProt: Q91XA9
Assay: Inhibition of full-length C-terminal his-tagged mouse acidic mammalian chitinase expressed in CHO-K1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N'-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 390.92, ALogP 2.34, HBA 6, HBD 2, PSA 83.3, QED 0.81
Compound (SMILES): CCCN(c1cncnc1)[C@@H]1Cc2ccc(C(=O)Nc3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)cc2C1
InChIKey: DADUZDKFVWUYOP-RUZDIDTESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged human TrkA expressed in baculovirus expression system using Tyr1 peptide as substrate after 1.5 hrs by FRET-based Z-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.56, ALogP 5.63, HBA 6, HBD 1, PSA 75.94, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1cccnc1
InChIKey: BNAZYGXWPOFSKF-DMTNHVFBSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 767.75, ALogP 2.47, HBA 12, HBD 6, PSA 281.07, QED 0.03
Compound (SMILES): NC(=O)C[C@H]1COCc2cc(F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: ABQVVHVLSBJBNE-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.38, ALogP 1.58, HBA 5, HBD 2, PSA 110.96, QED 0.81
Compound (SMILES): CNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: OLJXUPJOUSFYSX-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of polyHis tagged full length recombinant PI3Kdelta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 442.46, ALogP 3.21, HBA 8, HBD 3, PSA 142.5, QED 0.43
Compound (SMILES): O=C1NCCc2c(Br)cccc21
InChIKey: LYXUIQHDUVHEMZ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 226.07, ALogP 1.74, HBA 1, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2ncccn2)CC1
InChIKey: VJGYBRVHAUSTAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.54, ALogP 3.97, HBA 5, HBD 0, PSA 52.57, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2ccc(Cl)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: MJIDTPJXUZUOJN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 460.92, ALogP 3.22, HBA 4, HBD 2, PSA 85.51, QED 0.46
Compound (SMILES): CSc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12
InChIKey: KTXYHHWRRROJQB-GOSISDBHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 2 (44 to 460 residues) N433A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 495.65, ALogP 2.77, HBA 9, HBD 0, PSA 79.1, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccc(NC(=O)CN3C(=O)NC4(CCCCC4)C3=O)cc2)cc1
InChIKey: FHBDNRMYKOVBPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.51