lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc[n+](Cc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1.[Br-]
InChIKey: GOGBWBYISCJIPL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.46, ALogP 4.94, HBA 1, HBD 1, PSA 32.98, QED 0.5
Compound (SMILES): C/C(=C\c1cc2ccc(C(=N)N)cc2o1)c1cc2cc(C(=N)N)ccc2o1
InChIKey: BYZKZCJBKIVSBB-IZZDOVSWSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human His-tagged PRMT1 expressed in Escherichia coli BL21 (DE3) using biotin-labeled histone H4-20 as substrate incubated for 8 mins in presence of [3H]-SAM cofactor by scintillation proximity assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 358.4, ALogP 4.31, HBA 4, HBD 4, PSA 126.02, QED 0.32
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CCOC(C)C)CC3)nc12
InChIKey: DDRUJRNOLSVDMR-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 430.5, ALogP 3.22, HBA 6, HBD 1, PSA 57.7, QED 0.76
Compound (SMILES): CC(C)COc1ccc(-c2c[nH]c(C(=O)O)n2)cc1C#N
InChIKey: OXDHLFBVRONLNC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate incubated for 3 mins by microplate assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.3, ALogP 2.68, HBA 4, HBD 2, PSA 99, QED 0.88
Compound (SMILES): Oc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: FWCDFBFRXPYHIG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.25, ALogP 2.03, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): Cc1ccccc1COc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: PEVFGQNTLAXOMT-RXOJBMIKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 533.67, ALogP 4.33, HBA 6, HBD 3, PSA 111.99, QED 0.46
Compound (SMILES): CN1CCN(c2nccc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1
InChIKey: HMRWFNIGRULYLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 359.44, ALogP 3, HBA 6, HBD 2, PSA 72.97, QED 0.59
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(C(=O)O)c2)sc2nc3ccccc3n12
InChIKey: GADOXONVQYXDRX-MDZDMXLPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 377.43, ALogP 4.36, HBA 6, HBD 2, PSA 83.7, QED 0.4
Compound (SMILES): OC[C@H]1CN(Cc2c[nH]cn2)C[C@@H]1O
InChIKey: ZOIAXNQLHHCVAF-APPZFPTMSA-N
Target: DNA-3-methyladenine glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: P29372
Assay: Inhibition of human AAG using HXO2/Loop01 oligonucleotide as substrate incubated for 2 hrs by colorimetric based microplate assay
Measurement: IC50 = 157000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 197.24, ALogP -0.81, HBA 4, HBD 3, PSA 72.38, QED 0.59
Compound (SMILES): CC(C)C#CCOC(=O)N[C@@H]1CCN(C(=O)N[C@@H](C(=O)N2CCC[C@H]2c2nc(-c3ccc([C@H]4CC[C@H](NC(=O)c5cnc(CO)cn5)CC4)cc3)c[nH]2)c2ccccc2)C1
InChIKey: SYKHVBAWKOVVNL-SRFGQFSHSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of Hepatitis C virus 1a NS5A
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 815.98, ALogP 5.39, HBA 9, HBD 5, PSA 194.77, QED 0.12
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1cc(Cl)c2cn(CCn3cccn3)nc2c1
InChIKey: XKXVFJGWLDBZBS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 414.3, ALogP 4.17, HBA 5, HBD 1, PSA 64.74, QED 0.52
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O
InChIKey: RXHAROKPHMWUME-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His-tagged human BTK expressed in baculovirus expression system using fluoresceinated peptide as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 553.02, ALogP 5.04, HBA 6, HBD 3, PSA 122.59, QED 0.28
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccncc2)no1
InChIKey: RCUWTVCFFBKGKP-QMMMGPOBSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 5245 nM (pChEMBL 5.28000020980835)
Descriptors: MW 366.3, ALogP 2.37, HBA 7, HBD 1, PSA 98.73, QED 0.76
Compound (SMILES): Cc1cc(C)c(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1
InChIKey: OKHHETWNMVDAIU-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 646.79, ALogP 6.1, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2Nc1nccc(-c2ccc3c(c2)OCO3)n1
InChIKey: OEVHESJDLJKFQW-ZHNGQKSSSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 530.46, ALogP 4.09, HBA 9, HBD 2, PSA 113.06, QED 0.5
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OCc4cccc([N+](=O)[O-])c4)cc2)CCC3)cc2sccc21
InChIKey: UCMPTXIUOMBCSW-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 552.66, ALogP 6.93, HBA 7, HBD 1, PSA 89.64, QED 0.17
Compound (SMILES): CC(=O)NCCNCc1ccc(C(=O)N2CCc3c(-c4ccccc4)cccc32)cc1Cl
InChIKey: AUKQXBAAMOHKJJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 447.97, ALogP 4.44, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N(CCc2ccccc2)c2ccccc2)n1
InChIKey: BPXYDQPVUSXOCP-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 457.58, ALogP 3.83, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCCCCCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: GWZGCPSQBPQXGP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged recombinant human GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 758.9, ALogP 5.67, HBA 11, HBD 3, PSA 185.99, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIKey: GMHLDODISHFXDZ-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 358.41, ALogP 3.23, HBA 6, HBD 1, PSA 77.63, QED 0.61
Compound (SMILES): COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(C)F
InChIKey: LXPLSZAVQYCVGQ-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 497.63, ALogP 5.11, HBA 5, HBD 2, PSA 56.42, QED 0.43
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4cccc(Cl)c4)CO3)c2c1
InChIKey: NJYBFGSBBSLYJT-LBZQVFOQSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 426.9, ALogP 4, HBA 5, HBD 1, PSA 69.68, QED 0.64
Compound (SMILES): CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc21
InChIKey: OWYMWLCFHDHVAH-UKTHLTGXSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of PDIA3 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr and measured by insulin reduction assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 340.39, ALogP 6.19, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): COc1ccc(-c2ccnc3c(/N=N/c4ccc(S(N)(=O)=O)cc4)c(N)nn23)cc1
InChIKey: BMZCHLZLVYKQMW-WCWDXBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 442.1 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.46, ALogP 3.05, HBA 9, HBD 2, PSA 150.32, QED 0.47
Compound (SMILES): COc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: GEXUHNGZLUQIMG-SCYNACPDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 217.27, ALogP 2.5, HBA 3, HBD 1, PSA 48.39, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(S)O[C@H]2[C@H]1F
InChIKey: WBEHEZDHRLNQIK-IRYAPSAPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Activation of STING in mouse RAW-Lucia ISG cells assessed as induction of type I IFNs stimulation by measuring induction of IRF pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 695.52, ALogP 2.32, HBA 18, HBD 4, PSA 222.97, QED 0.17
Compound (SMILES): CN(C)CCC1CCCC(c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): c1cnc2c(Nc3ccc4c(N5CCCC5)nccc4c3)n[nH]c2c1
InChIKey: YWXCJCGOXOGENV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.4, ALogP 3.85, HBA 5, HBD 2, PSA 69.73, QED 0.6
Compound (SMILES): COc1cc(OC)cc(-c2ccc3c(NC(=O)c4ccccc4NC(=O)C(C)C)n[nH]c3c2)c1
InChIKey: LTXNFFSQIAKEBK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 458.52, ALogP 5.09, HBA 5, HBD 3, PSA 105.34, QED 0.36
Compound (SMILES): C=CCc1cc(C(=O)c2sc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)nc2-c2ccccc2)ccc1O
InChIKey: FIDRRWHWTLKJMI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.6, ALogP 5.87, HBA 7, HBD 2, PSA 97.75, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1)C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIKey: JOPWKTAXLMLRMN-AIFCEMJISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 615.52, ALogP 4.98, HBA 7, HBD 2, PSA 123.94, QED 0.28
Compound (SMILES): CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1c(F)cccc1-c1nc(ncc1F)N2
InChIKey: DBOXIXXMMCQDIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 459.52, ALogP 5.53, HBA 7, HBD 3, PSA 103.97, QED 0.47
Compound (SMILES): Clc1cccc(SSc2nccs2)c1
InChIKey: JDRWQWRRVPBWRN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 259.81, ALogP 4.6, HBA 4, HBD 0, PSA 12.89, QED 0.75
Compound (SMILES): N=c1c2c(-c3ccc(Cl)cc3)cn(-c3ccc(S(N)(=O)=O)cc3)c2ncn1N
InChIKey: YLDDYPASMRPXAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 405.6 nM (pChEMBL 6.389999866485596)
Descriptors: MW 414.88, ALogP 1.99, HBA 7, HBD 3, PSA 132.78, QED 0.44
Compound (SMILES): CCCCS(=O)(=O)n1ccc2ccc(-c3ccncc3)cc21
InChIKey: GODNOWAVHBZXLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor incubated for 1 hr by microbeta counting method
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 314.41, ALogP 3.68, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(F)n4)n3)cc12
InChIKey: UXDHJZXXNJZCJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant full length SYK (unknown origin) by biochemical Omnia assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 423.46, ALogP 1.85, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: XFDKMPCSDVCXCQ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 187.3 nM (pChEMBL 6.730000019073486)
Descriptors: MW 297.36, ALogP 1.87, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2ccc(F)cc2-c2nnn[nH]2)cc1
InChIKey: VFTOAOWERMFQHX-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 456.53, ALogP 6.18, HBA 6, HBD 1, PSA 83.73, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccc(F)cc5)n([C@@H]5CCN(S(=O)(=O)C6CC6)C5)c4n3)cc2)CC1
InChIKey: UUFBFTXEDGUXNL-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S (unknown origin) using Poly (Glu, Tyr) as substrate measured after 40 mins by kinase-glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 591.72, ALogP 3.94, HBA 10, HBD 2, PSA 111.52, QED 0.31
Compound (SMILES): CC(C)N(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: NGBTZIUKXZPBCG-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 423.56, ALogP 2.91, HBA 6, HBD 1, PSA 70.59, QED 0.67
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCc3ccc(Cl)cc3)nc2n1
InChIKey: OYPPCZCSYOHOSF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.88, ALogP 5.26, HBA 6, HBD 1, PSA 55.11, QED 0.46
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl
InChIKey: IKUYEYLZXGGCRD-ORAYPTAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal 6His-tagged full-length H2N-VE(pY)LDLDLD(PEG8)RVD(pY)VVVDQQ-amide-activated SHP2 (247 to 529 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using DiFMUP as substrate preincubated for 10 to 30 mins with activating peptide prior to compound addition for 30 mins followed by substrate addition and measured for 6 mins by fluorescence based assay
Measurement: IC50 = 4.64 nM (pChEMBL 8.329999923706055)
Descriptors: MW 437.37, ALogP 3.58, HBA 6, HBD 2, PSA 84.5, QED 0.76
Compound (SMILES): CCCCN(c1nc2c(CO)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PPOWIJKAGUOXRI-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 468.56, ALogP 5.53, HBA 7, HBD 2, PSA 103.96, QED 0.29
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2ncc3ccccc3n2)n1
InChIKey: FOTUGUOSNRAFAQ-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 390.41, ALogP 2.48, HBA 8, HBD 3, PSA 130.74, QED 0.48
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C(C)C)c(F)cc2OC)[nH]1
InChIKey: BQWFIIWFCIDPNV-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 554.75, ALogP 6.56, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): COc1cnc2ccc(-c3n[nH]c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6N)c(CO)nc34)c(Cl)c2n1
InChIKey: XKDQTSRVNHSYCU-LAJNKCICSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) assessed as conversion of DiFMUP to DiFMU measured for 30 mins by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 510.99, ALogP 2.45, HBA 10, HBD 3, PSA 148.19, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(-c3c[nH]c4ncc(F)cc34)cs2)c1
InChIKey: PTZWBJZYUKABMZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.5, ALogP 3.38, HBA 6, HBD 3, PSA 116.84, QED 0.42
Compound (SMILES): Cc1cccc(Cc2cn(CCCCCCC(=O)NO)c3ccc(-c4c(C)noc4C)cc23)c1
InChIKey: KPYXYHJFASGCDD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using human HeLa cell nuclear extract at 1 uM measured after 60 mins by fluorescence assay
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.59, ALogP 6.27, HBA 5, HBD 2, PSA 80.29, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1
InChIKey: ZGCBUHCNTNDCGG-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in channel tail current by whole cell patch clamp assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 590.59, ALogP 3.45, HBA 12, HBD 1, PSA 154.74, QED 0.3
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnnc3)oc12
InChIKey: DRMRRAWJDOQLKK-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 125.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.36, ALogP 3.43, HBA 7, HBD 0, PSA 83.68, QED 0.51
Compound (SMILES): C[C@@H](c1nnc(-c2ccc(Cl)cc2)[nH]1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: RYWLOPQRZFPWLC-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 434.95, ALogP 6.89, HBA 3, HBD 1, PSA 54.46, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LHQONNLUWUCJOW-NHMULKRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1117.33
Compound (SMILES): COc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC1(F)CC1
InChIKey: MRUYVXJFVOSZEV-CLYVBNDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 496.6, ALogP 4.83, HBA 5, HBD 1, PSA 53.62, QED 0.46
Compound (SMILES): O=S(=O)(NCc1[nH]nnc1CNC12CC3CC(CC(C3)C1)C2)c1ccc(I)cc1
InChIKey: VFGLCXNCZZBHFL-UHFFFAOYSA-N
Target: GIM-1 protein (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q704V1
Assay: Inhibition of beta lactamase GIM-1 in Pseudomonas aeruginosa in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 527.43, ALogP 2.95, HBA 5, HBD 3, PSA 99.77, QED 0.48
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)cnc2c1
InChIKey: HRPYWQYCRWMNIT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.45, ALogP 2.3, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): Fc1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCOC/C=C\C2
InChIKey: VDKSKRFXAZZPNE-UPHRSURJSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 687.8 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.41, ALogP 4.38, HBA 7, HBD 2, PSA 84.85, QED 0.42
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1ccco1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: OPPHIUQQTMPPLZ-UQBPGWFLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 446.55, ALogP 4.74, HBA 4, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): C[C@H](NCc1ccc(OCCCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: UUCSSYKNRCGJHQ-MHZLTWQESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 602.22, ALogP 6.07, HBA 6, HBD 2, PSA 75.76, QED 0.16
Compound (SMILES): CCCCCCCC(=O)Nc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: YFKSRHSJFVAXDN-UIOOFZCWSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of alphavbeta3 integrin (unknown origin) expressed in human SW480 cells transfected with human beta3 assessed as inhibition of cell adhesion to fibrinogen incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 700.82, ALogP 1.56, HBA 8, HBD 8, PSA 252.98, QED 0.06
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MVNJEOWUACVYQG-XLIKFSOKSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to N-terminal GST tagged human ATAD2 (1-20 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 958.09, ALogP -7.34, HBA 15, HBD 17, PSA 462.47, QED 0.02
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cccnc2OC)nc1C#N
InChIKey: WKXRYMCWFRFGGI-YADHBBJMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 17060 nM (pChEMBL 4.769999980926514)
Descriptors: MW 506.65, ALogP 4.17, HBA 7, HBD 2, PSA 124, QED 0.41
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: AWVXRDOQCOHYDO-NXDWNWMYSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 537.63, ALogP 5.13, HBA 8, HBD 3, PSA 154.61, QED 0.06
Compound (SMILES): CN(C)Cc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: UFLKOHXZUYAESL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ncccn3c2=O)cc1
InChIKey: BNLIIEZGBVLBGC-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): Cc1cn([C@H](C)[C@H]2CCNC[C@@H]2F)c2nc(C(N)=O)cc(Cl)c12
InChIKey: GACLTRJMGHVCIN-FOGDFJRCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 338.81, ALogP 2.61, HBA 4, HBD 2, PSA 72.94, QED 0.9
Compound (SMILES): COc1ccc(N2CCOCC2)c2sc(NC(=O)N3CCCCC3)nc12
InChIKey: BZOJMFUQVIRUQP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from recombinant human A1 receptor expressed in CHO-K1 cells incubated for 70 mins by liquid scintillation counting method
Measurement: Ki = 1559 nM (pChEMBL 5.809999942779541)
Descriptors: MW 376.48, ALogP 3.16, HBA 6, HBD 1, PSA 66.93, QED 0.89
Compound (SMILES): Fc1cccc(COc2nc3ccccc3s2)c1
InChIKey: UMSCWVJSESXZLT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.31, ALogP 4.01, HBA 3, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2-c2ccc3ccccc3c2)n1
InChIKey: BIACSSXDUXVEGP-QFIPXVFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.57, ALogP 5.04, HBA 5, HBD 1, PSA 86.09, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(c3ncccn3)CC2)cc1
InChIKey: ZVNONGKMYAONBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocyte CA2 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.59, ALogP 0.9, HBA 8, HBD 2, PSA 121.52, QED 0.64
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCC(OC(=O)N[C@@H](C)C4CC4)CC3)nc12
InChIKey: GAHVGOBOSRJIBA-NSHDSACASA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in GalCer accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 470.52, ALogP 4.17, HBA 6, HBD 2, PSA 83.56, QED 0.69
Compound (SMILES): CC(=N)c1c(O)c2ccccc2oc1=O
InChIKey: AXPPRQQWMUYKLG-UHFFFAOYSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.89, HBA 4, HBD 2, PSA 74.29, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)nc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: XXVSQSOIIVGFNA-GHMZBOCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.44, ALogP 1.44, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): COc1cc(CN(CCCN2C(=O)c3cccc4cccc(c34)C2=O)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: VBJXVRAUDLCCKR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 526.59, ALogP 4.96, HBA 7, HBD 2, PSA 99.54, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCN[C@@H](C)C2)c1=O
InChIKey: GAVPDBDIWAIUGS-BCQCSXDESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.67, ALogP 3.52, HBA 7, HBD 3, PSA 91.29, QED 0.4
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2COC2)[C@@H](O)[C@H]1O
InChIKey: JQZXCSIXUVOYDD-QRIDJOKKSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 336.31, ALogP -2.46, HBA 10, HBD 4, PSA 157.64, QED 0.48
Compound (SMILES): COc1ccc(-c2nnc(N[C@H](C)[C@H]3CC[C@@H](c4ccnc5ccc(F)cc54)CC3)o2)cc1
InChIKey: VDHMRIRODLGCHR-KURKYZTESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of IDO1 in recombinant IFN-gamma induced mouse M109 cells incubated for 18 hrs by fluorescence microplate reader assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 446.53, ALogP 6.21, HBA 6, HBD 1, PSA 73.07, QED 0.38
Compound (SMILES): Cc1cc(C(/C=C2\OC(=O)NC2=O)C(C)C)c(=O)[nH]c1-c1ccc2cccc(F)c2c1
InChIKey: MAMQYUOJFFKZOE-JAIQZWGSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 420.44, ALogP 4.53, HBA 4, HBD 2, PSA 88.26, QED 0.61
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: YQAQFFRPWGNWEQ-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [H3]DTG from rat liver homogenates sigma 2 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.53, ALogP 3, HBA 4, HBD 1, PSA 47.02, QED 0.85
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1
InChIKey: UBVWQUXLOWAGAY-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 310.36, ALogP 1.68, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): CN(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(C(=O)Nc4cccnc4)c3c2)c1
InChIKey: IKVOBHXHPOWLRJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 401.43, ALogP 3.37, HBA 5, HBD 3, PSA 115.9, QED 0.48
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3ccc4c(Cl)cc(C(N)=O)n4n3)cc2)C1
InChIKey: RVPAXZXQSVSLMO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 1714.13 nM (pChEMBL 5.769999980926514)
Descriptors: MW 398.85, ALogP 2.61, HBA 5, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CN1CCN(CCCCCOc2cccc(N3C(=O)S/C(=C\c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)C3=O)c2)CC1
InChIKey: JUFHVPKDACFHKK-SWKFRHMKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Allosteric inhibition of IKKbeta (unknown origin) using 5FAM-GRHDSGLDSMK-NH2 as substrate incubated for 10 mins followed by substrate addition and measured immediately by TR-FRET assay
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 602.71, ALogP 6.42, HBA 9, HBD 0, PSA 105.46, QED 0.1
Compound (SMILES): CC(C)Oc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: KSWXEZXMXAVUMH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 220.23, ALogP 1.82, HBA 4, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): COc1ccc(-c2c3c4cc(OCCCN(C)C)c(O)cc4[nH]c(=O)c3n3ccc4cc(O)c(OC)cc4c23)cc1O.O=C(O)C(F)(F)F
InChIKey: PZUDZTKIFNLAIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR T790M/L858R mutant (696 to C terminal end) (unknown origin) using poly (Glu-Tyr) as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 569.61, ALogP 5.22, HBA 9, HBD 4, PSA 128.89, QED 0.18
Compound (SMILES): CC(=O)[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: BXVBTUULDWOVOF-FQRJWFRCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.48, ALogP 4.18, HBA 6, HBD 1, PSA 92.13, QED 0.79
Compound (SMILES): COc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4OC)cc3C2)c1
InChIKey: GLUOKAMPEQGJDX-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Mus musculus
UniProt: Q7TQN9
Assay: Agonist activity at mouse GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 405.45, ALogP 4.19, HBA 5, HBD 1, PSA 72.92, QED 0.7
Compound (SMILES): Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)F)s3)cnc21
InChIKey: KTDMNJGDTMUKDB-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Biological Assay (standard): NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (137 mM NaCl, 4 mM KCl, 2 mM CaCl2), 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ~EC40 used to maximize the assay's signal window and ability to detect NMDA receptor antagonists and negative allosteric modulators. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.4, ALogP 2.63, HBA 6, HBD 0, PSA 60.13, QED 0.7