lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Binding affinity to recombinant human JAK3 kinase domain by fluorescence polarization assay
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of biotinylated JQ1 from ATAD2 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Affinity Phenotypic Cellular interaction: (Cell-growth inhibition assays (growth inhibitory effect colon cancer cell line SW620)) EUB0000734a CENPE
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR T790M mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIKey: KWRYMZHCQIOOEB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as inhibition of Anti-IgD antibody-induced AKT Ser473 phosphorylation pre-incubated for 60 mins before Anti-IgD antibody stimulation
Measurement: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 385.41, ALogP 4.28, HBA 6, HBD 2, PSA 92.27, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC8 expressed in baculovirus infected sf9 cells using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) by fluorimetric assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 475.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat GGCGGC in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of [3H]-cGAMP from full-length wild type human STING by filtration binding assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIKey: OCNDXTPNHVAWBA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAOA (unknown origin) using MAO substrate measured after 1 hr by luciferin reagent-based MAO-Glo assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1
InChIKey: IFDWOMAYPWMSHF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.52, ALogP 3.14, HBA 7, HBD 2, PSA 105.56, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1
InChIKey: KHCGDOSZEMWAGW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.28, ALogP 1.38, HBA 4, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ANHUGMMASA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A (unknown origin) by immobilized metal ion affinity-based fluorescence polarization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: ANGUVPSJNSWBFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.57, ALogP 4.81, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): COCCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: INIVRUBCRFFWDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 371.35, ALogP 1.89, HBA 6, HBD 1, PSA 104.92, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c(-c1ccc(C(=O)O)cc1)nn2C(=O)c1c(Cl)cccc1Cl
InChIKey: LDKVVDVRWBVBGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins in presence of 1 uM RORgamma agonist cholesterol by TR-FRET assay
Measurement: IC50 = 268.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 431.3, ALogP 5.77, HBA 5, HBD 1, PSA 72.19, QED 0.45
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 30 mins by luciferase reporter gene assay
Measurement: EC50 = 28470 nM (pChEMBL 4.550000190734863)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as decrease in IFNalpha-induced STAT5 phosphorylation in CD3+ T cells preincubated for 1 hr followed by stimulation with IFN-alpha for 15 mins by flow cytometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Positive allosteric modulation of GluN2C receptor (unknown origin) expressed in Doxycycline-inducible HEK293 cells by calcium influx assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.55, ALogP 3.53, HBA 6, HBD 2, PSA 109.22, QED 0.62
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: WEFRCKPVMWDRAK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of wild-type human partial length DRAK1 (R32 to E363 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 552.61, ALogP 5.13, HBA 7, HBD 2, PSA 94.97, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: WZTHJWNYBIKZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring GIRK assessed as reduction in LPA4-induced thallium flux preincubated for 2.3 mins followed by LPA4 addition measured after 2.6 mins by BTC-AM-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C/C4=N\OCC1(C)COC1
InChIKey: MKKNODUCOLIUJT-DPZKWCDVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human activated Factor X using S-2765 as substrate incubated for 15 mins followed by substrate addition and measured after 1 hr by chromogenic assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.64, ALogP 5.76, HBA 5, HBD 0, PSA 57.12, QED 0.4
Compound (SMILES): CC[C@@H](C(=O)O)c1ccc2cc(OC)ccc2c1
InChIKey: LSDAHSHHKKHOKE-CQSZACIVSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: S-Tetralol Oxidation Assay: the inhibitory potency of the individual compounds against the AKR1C isoforms was determined by monitoring the NADP+ dependent oxidation of S-tetralol catalyzed by the AKR1C enzymes using substrate concentrations at their Km values in the presence and absence of varying concentration of the inhibitors (Adeniji, et al., 2012, J Med Chem 55:2311-2323). Reaction systems (200 μL) contained 100 mM potassium phosphate buffer (pH 7.0), 4% DMSO, 200 μM NADP+, a serial dilution of compounds, S-tetralol, and AKR1C enzymes. The concentration of S-tetralol used in the inhibition assays using AKR1C1, 1C2, 1C3, and 1C4 was 5, 22.5, 165, and 25 μM, respectively, which was equal to their Km values in order to make a direct comparison of IC50 values. The concentration of AKR1C1, 1C2, 1C3, and 1C4 was 111, 86, 95, and 552 nM, respectively. Reagents were mixed and incubated at 37° C. for 10 min followed by adding AKR1C enzymes to initiate the reaction. A continuous fluorometric assay (Ex, 340 nm; Em, 460 mM) to measure NADPH formation was conducted at 37° C. for 5 min, and the IC50 value of each compound was calculated. To determine the pattern of inhibition, five fixed concentrations of S-tetralol were used and four different concentrations of inhibitor were used and a gobal fit of the equations for COMP, NONCOMP and UNCOMP to the data was applied using Grafit.
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 244.29, ALogP 3.43, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 2B infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2-adrenergic receptor (unknown origin) expressed in HEK293T cells harboring Rluc2-117-GalphaS/GFP10-Ggamma/Gbeta1 assessed as activation of GalphaS incubated for 5 mins in presence of coelenterazine 400a by BRET assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to JNK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of KDM6A (919 to 1401 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Binding affinity to recombinant human TYK2 kinase domain by fluorescence polarization assay
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Displacement of biotinylated JQ1 from BRG1 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Affinity Phenotypic Cellular interaction: (Cell-growth inhibition assays (growth inhibitory effect colon cancer cell line RKO)) EUB0000734a CENPE
Measurement: IC50 = 55.6 nM (pChEMBL 7.25)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to EGFR L858R/T790M mutant (unknown origin) assessed as dissociation constant
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by fluorimetric assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CCGCCG in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: STING Biochemical [3H]cGAMP Competition Assay: The individual compounds described in the Examples herein are defined as STING agonists by (i) binding to the STING protein as evidenced by a reduction in binding of tritiated cGAMP ligand to the STING protein by at least 20% at 20 uM (concentration of compound being tested) in a STING Biochemical 13H1-cGAMP Competition Assay and (ii) demonstrating interferon production with a 6% or greater induction of IFN-β secretion at 30 uM in the THP1 cell assay (where induction caused by cGAMP at 30 uM was set at 100%).The ability of compounds to bind STING is quantified by the ability to compete with tritiated cGAMP ligand for human STING receptor membrane using a radioactive filter-binding assay. The binding assay employs STING receptor obtained from Hi-Five cell membranes overexpressing full-length HAQ STING prepared in-house and tritiated cGAMP ligand also purified in-house.
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc(S(=O)(=O)c3ccc(CN)s3)ccc2S(C)(=O)=O)cc1.Cl
InChIKey: OCNDXTPNHVAWBA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by Q-patch electrophysiology method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ANHUGMMASA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (unknown origin) by immobilized metal ion affinity-based fluorescence polarization
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: ANGUVPSJNSWBFO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 484.57, ALogP 4.81, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in human THP1-Dual cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation measured after 7 hrs by luciferase reporter gene assay
Measurement: EC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC assessed as decrease in IL23-induced STAT3 phosphorylation in CD161+/CD3+ T cells preincubated for 1 hr followed by stimulation with IL-23 for 15 mins by flow cytometry
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): CCCc1nc2[nH]c(C)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)c(=O)n2n1
InChIKey: OKXCVUICUUOADN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Positive allosteric modulation of GluN2D receptor (unknown origin) expressed in Doxycycline-inducible HEK293 cells by calcium influx assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 429.55, ALogP 3.53, HBA 6, HBD 2, PSA 109.22, QED 0.62
Compound (SMILES): C[C@H](c1ccnc(Nc2nc3ccc(-c4cnn(CC5CC5)c4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1
InChIKey: WEFRCKPVMWDRAK-GOSISDBHSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of wild-type human partial length ULK1 (M1 to T309 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 552.61, ALogP 5.13, HBA 7, HBD 2, PSA 94.97, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1
InChIKey: WZTHJWNYBIKZNF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Negative allosteric modulation of rat mGlu8 receptor expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 2.3 mins followed by glutamate addition measured after 2.6 mins by BTC-AM-dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.35, ALogP 3.63, HBA 6, HBD 1, PSA 95.4, QED 0.49
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 3A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Binding affinity to JNK3 (unknown origin) assessed as dissociation constant
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of KDM6B (1043 to 1643 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of biotinylated JQ1 from PCAF bromodomain (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Affinity Phenotypic Cellular interaction: (Cell-growth inhibition assays (growth inhibitory effect colon cancer cell line HCT116)) EUB0000734a CENPE
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of GST-tagged NUAK1 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of recombinant human N-terminal FLAG-tagged HDAC10 (2 to 631 residues) expressed in baculovirus infected sf9 cells using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by fluorimetric assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CAACAA in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-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 in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild type His-tagged STING (unknown origin) measured after 3 hrs incubation by HTRF assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)c2)cc1
InChIKey: VBYGXNURPHQSPG-MUUNZHRXSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Inhibition of Kinase Activity: Compounds of the invention were assayed for activity against a variety of different kinases.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 606.73, ALogP 5.59, HBA 6, HBD 5, PSA 134.49, QED 0.15
Compound (SMILES): O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C(=O)CN1CCC1CCN(Cc2ccccc2)CC1
InChIKey: KVANOXIAOYTXBY-ANHUGMMASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin) using FAM-cGMP as substrate incubated for 60 mins by IMAP-fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 576.7, ALogP 4.88, HBA 5, HBD 1, PSA 78.11, QED 0.35
Compound (SMILES): CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1
InChIKey: ANGUVPSJNSWBFO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 484.57, ALogP 4.81, HBA 6, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(N)ncnc32)c(=O)[nH]1
InChIKey: BQZWXNITEWDGCM-INFSMZHSSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING expressed in 293T cells by digitonin cell based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
InChIKey: BZZKEPGENYLQSC-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human TF1 cells assessed as decrease in EPO-induced STAT5A phosphorylation incubated for 10 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.45, ALogP 1.73, HBA 9, HBD 3, PSA 135.95, QED 0.52
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CN4)cc12
InChIKey: MGKCTMFWUSMCJX-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 4A infected in HuH7 cells after 40 hrs by Taqman probe based RT-PCR analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 613.65, ALogP 6.2, HBA 7, HBD 2, PSA 109.47, QED 0.24
Compound (SMILES): COc1ccccc1OCCNC[C@H](O)COc1ccc(O)c(O)c1
InChIKey: IZWFJOLNDDLZBU-ZDUSSCGKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]-CGP-12177 from murine beta1-adrenergic receptor expressed in HEK293T cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 349.38, ALogP 1.51, HBA 7, HBD 4, PSA 100.41, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: PWGCLXASZRXSOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 366.4, ALogP 0.14, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: RSOZZQTUMVBTMR-XGUNBQNXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 509.64, ALogP 2.02, HBA 9, HBD 2, PSA 122.6, QED 0.41
Compound (SMILES): COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1
InChIKey: NRJKIOCCERLIDG-GOSISDBHSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding affinity to KIT (unknown origin) assessed as dissociation constant
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.62, ALogP 5.43, HBA 8, HBD 2, PSA 114.69, QED 0.26
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1
InChIKey: FONRCZUZCHXWBD-VGOFMYFVSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins followed by substrate and ATP addition
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1
InChIKey: LJIFOCRGDDQFJF-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of PHF8 (1 to 1024 residues)(unknown origin) by Alphalisa assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 389.46, ALogP 3.03, HBA 6, HBD 2, PSA 91.24, QED 0.67
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 assessed as inhibition of substrate phosphorylation measured every 5 mins for 30 mins by LANCE Ultra kinase assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Displacement of biotinylated JQ1 from BRPF1 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Affinity Biochemical interaction: (Enzyme inhibition assay) EUB0000734a CENPE
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H093
Assay: Inhibition of GST-tagged NUAK2 (unknown origin) expressed in HEK293 cells using ALNRTSSDSALHRRR as substrate incubated for 30 mins in presence of [gamma-32P]-ATP by Cerenkov counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 expressed in baculovirus infected sf9 cells using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by fluorimetric assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPP synthase expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorrphan as substrate incubated for 40 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIKey: APCLRHPWFCQIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 294.33, ALogP 2.97, HBA 5, HBD 1, PSA 72.83, QED 0.83