lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(Nc2nc(N3CCC4(CC3)OCCN([C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4=O)ncc2F)n[nH]1
InChIKey: QSVIWXYSERMEHD-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin)
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 550.57, ALogP 3.07, HBA 10, HBD 2, PSA 129.98, QED 0.37
Compound (SMILES): O=C(NC1(C(F)(F)F)CCC1)c1nn(-c2cnccn2)c2c1CC1CCC2O1
InChIKey: KODPCEVIFQEROT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO-K1 cells assessed as increase in cAMP level incubated for 20 mins measured after 60 mins addition of cAMP detect reagent by HTRF analysis
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.37, ALogP 2.65, HBA 6, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): COc1ccc(C(=O)NCCCCN2CCO[C@@H]3c4ccccc4OC[C@H]32)cc1
InChIKey: CTBCYIMBXFMSFW-IFMALSPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 396.49, ALogP 3.04, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3cc(O)c(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: SEAMOYQPPFJZJR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 386.22, ALogP 3.9, HBA 5, HBD 4, PSA 115.31, QED 0.55
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)o3)n2)C[C@@H]1O
InChIKey: CEHPNXFEKRRQBD-HSMVNMDESA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.93, ALogP 0.97, HBA 11, HBD 3, PSA 175.46, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C#N
InChIKey: ZONSKPSPIXYLCH-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.59, ALogP 3.96, HBA 5, HBD 2, PSA 115.19, QED 0.54
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)NC2(C)COC2)nn1C1CCCC1
InChIKey: PLYFOTJNSXHQNV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human AGTRL1 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 3399 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.73, ALogP 3.95, HBA 8, HBD 2, PSA 106.95, QED 0.4
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)ccc1O
InChIKey: LKSGRYYSCWTBKQ-CFRMEGHHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.56, ALogP 2.73, HBA 9, HBD 3, PSA 148.9, QED 0.26
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ccnc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: BVIDZAGIDOQWSF-IGKWTDBASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.68, ALogP 5.23, HBA 7, HBD 2, PSA 96.17, QED 0.46
Compound (SMILES): Cn1cc(-c2cc(C(=O)NCC[C@@H]3CNCCO3)cc(Cc3ccccc3)n2)nn1
InChIKey: TVDVZLKVJBJRCT-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 406.49, ALogP 1.58, HBA 7, HBD 2, PSA 93.96, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc(OC(=O)N[C@H]3C[C@@H](N=C=S)C3)cc2)cc1
InChIKey: OZGFFKHCQQAZKB-IYBDPMFKSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of Test Compounds NAAA Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid, was developed. For three point concentration inhibition assays with hNAAA the following procedure was used. Purified activated NAAA (final concentration of 0.25 μg/mL) was incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples were allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction was allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity was calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 354.43, ALogP 4.08, HBA 5, HBD 1, PSA 59.92, QED 0.65
Compound (SMILES): O/N=C(/NCc1cccc(Cl)c1)c1ccc2occc2c1
InChIKey: IQVFZHXQCCASRO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 300.75, ALogP 4.01, HBA 3, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): Cc1ccc(-n2nc(-c3ccccc3)nc2CNc2ccc(C(=O)NO)cc2)cc1
InChIKey: FHXKGVZDSDZEEF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1717 nM (pChEMBL 5.760000228881836)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1Nc1nc(Nc2ccc(OCC(=O)N3CCOCC3)cc2)ncc1Cl
InChIKey: XMVXGVTWJVDQPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 511.97, ALogP 4.03, HBA 9, HBD 2, PSA 114.91, QED 0.41
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CNC(CO)(CO)CO
InChIKey: CLCXWCIEJPJACD-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/PD-L1 interaction in human Jurkat cells cocultured with CHO cells expressing PD-Ll/TCRAct assessed as activation of effector Jurkat cells incubated for 6 hrs by luciferase reporter gene based immune checkpoint blockade cell-based assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 485.96, ALogP 3.26, HBA 7, HBD 4, PSA 100.41, QED 0.37
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: INAQUPORVOZIIL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.56, ALogP 4.94, HBA 6, HBD 3, PSA 89, QED 0.38
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@H]3CCN(C)[C@H]3C2)CN1)[C@H]1CCCc2cccnc21
InChIKey: CEHFZBBVTDMZDR-PWGHIRGTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2C[C@@H]2C)cc(C(O)c2ccccc2)n1
InChIKey: OJSKWCXPUVTNCF-UKOIWPHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.4, ALogP 1.66, HBA 4, HBD 3, PSA 91.32, QED 0.77
Compound (SMILES): Cc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4cccs4)c3=O)cc2c1
InChIKey: BPYFANKHPVYYMS-KEBDBYFISA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.5, ALogP 3.4, HBA 8, HBD 2, PSA 96.16, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2nc(N)n3nc(Cc4cccnc4)nc3c2-c2ccncn2)c1
InChIKey: KHGDDPYSVZXKSS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-stimulated cAMP accumulation preincubated for 30 mins followed by NECA stimulation for 60 mins by FRET assay
Measurement: EC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 405.43, ALogP 2.69, HBA 9, HBD 1, PSA 131.56, QED 0.48
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)O)cc2-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GYESPZCLTZVXQF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.25, ALogP 4.87, HBA 4, HBD 1, PSA 64.35, QED 0.65
Compound (SMILES): O=C(NCCCCN1CCO[C@@H]2c3ccccc3OC[C@H]21)c1cccc2ccccc12
InChIKey: YRKOVTCEVBZCGK-ILBGXUMGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human D3 receptor transfected in HEK293 cell membrane measured after 50 mins by competitive radioligand binding analysis
Measurement: Ki = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.52, ALogP 4.18, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(s1)-c1ncnc3cc-2sc13
InChIKey: QETFAMKONUZFSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by LanthaScreen assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 535.63, ALogP 4.53, HBA 9, HBD 2, PSA 123.17, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN(CCCCNC(=O)c3cc4ccccc4[nH]3)C2)c1O
InChIKey: CQUBXYMWRLKXKL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by MicroBeta scintillation counting method
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 541.09, ALogP 4.75, HBA 5, HBD 4, PSA 106.69, QED 0.26
Compound (SMILES): NC(=O)C1CN(Cc2ccccc2F)c2ccccc2O1
InChIKey: XPWOJZMBQCKZCU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.31, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.94
Compound (SMILES): CC(C)Oc1ccc2nc(O)c(/C=N/n3c(=S)[nH]nc(Cc4ccccc4)c3=O)cc2c1
InChIKey: IFIDULYQQMVRGK-ZMOGYAJESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 447.52, ALogP 3.81, HBA 8, HBD 2, PSA 105.39, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3ccc(C4CC4)cc32)cc1
InChIKey: OOCKURIWKBNILJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 preincubated for 15 mins followed by substrate addition by fluorescence-based assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.44, ALogP 4.03, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC(O)CSCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: ZSZQWDGBZAXLBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 384.38
Compound (SMILES): COc1ccc(CCCc2nc3cc(-c4c(C)noc4C)ccn3c2NC(C)(C)CC(C)(C)C)cc1
InChIKey: VUCOUKPEILQGAO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 BD1 (unknown origin) using biotinylated-JQ1 peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 488.68, ALogP 7.42, HBA 6, HBD 1, PSA 64.59, QED 0.27
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC1(F)COC1
InChIKey: JJJTVYOYFYQVHM-XGCWNURASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 517.57, ALogP 4.8, HBA 4, HBD 1, PSA 40.73, QED 0.44
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCCOc1ccc2c(c1)NC(=O)CC2
InChIKey: FFGFZIDXGSOSHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from D2 receptor (unknown origin) expressed in HEK293T cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 412.51, ALogP 4.27, HBA 4, HBD 2, PSA 59.59, QED 0.57
Compound (SMILES): COc1ncccc1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: MPIMBXCXLPJLBR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 492, ALogP 5.84, HBA 7, HBD 0, PSA 74.08, QED 0.36
Compound (SMILES): CC(C)(CCc1ccc(Cl)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: CXVDISMFRJAUDI-FYZYNONXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.01778 nM (pChEMBL 10.75)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CC[C@H](O)CC2)nc1NC12CC(C1)C2
InChIKey: IRUBRQUHIORGIW-QQRXUOGYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) assessed as reduction in phosphorylated ULight-labeled 4EBP1 peptide measured after 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 317.39, ALogP 1.26, HBA 6, HBD 4, PSA 113.16, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCNCCCF)cc2F)N1CC(F)(F)CO
InChIKey: ZWLZQHICTWOIKR-PUAOIOHZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrogen Receptor (ER) numbers was assessed in a cell based immuno-fluorescence assay using the MCF-7 human ductal carcinoma breast cell line.
Measurement: IC50 = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 510.55, ALogP 4.77, HBA 4, HBD 4, PSA 63.32, QED 0.22
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(CN)cc2)cc1
InChIKey: HDFADWJZFCAEBH-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 403.53, ALogP 3.11, HBA 6, HBD 3, PSA 99.08, QED 0.56
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(Sc2cccc(F)c2)ccc1[N+](=O)[O-]
InChIKey: FZMHFVYHZKWUSP-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 37583.74 nM (pChEMBL 4.420000076293945)
Descriptors: MW 452.53, ALogP 3.63, HBA 6, HBD 4, PSA 116.53, QED 0.18
Compound (SMILES): c1ccc2c(-c3ccc4n[nH]nc4c3)c[nH]c2c1
InChIKey: UPJDIMIGNHUVQU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 expressed in Escherichia coli BL21 (DE3) assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate measured after 40 mins by methylene blue reagent based spectrophotometry
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H](Nc2ncnc3nc[nH]c23)C2CC2)n1-c1ccccc1
InChIKey: HXCBQRLIGJTEDT-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human full length His-tagged p110beta expressed in baculovirus expression system measured after 60 mins in presence of ATP by ATP-competitive binding assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 443.9, ALogP 4.27, HBA 7, HBD 2, PSA 101.38, QED 0.42
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2c(cccc24)-c2cnc1[nH]2)CC3
InChIKey: XTDKCXUQMVXUHE-SFMHXDGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: RGZUYPIISREBSF-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometry
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 442.49, ALogP 4.16, HBA 4, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CCO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: ASNYTHIFAFBQFH-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1665.93
Compound (SMILES): Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: BRIWRAFDHZTJPE-OAQYLSRUSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 454.48, ALogP 3.73, HBA 5, HBD 4, PSA 117.34, QED 0.45
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(F)cc4)CC3)c(O)cc(O)c12
InChIKey: WEOTVKBFAIOWQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 462.48, ALogP 4.04, HBA 7, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): CC(=O)Nc1ccc(C(=O)NO)cc1F
InChIKey: VKKFHZGJKOYXTD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 212.18, ALogP 0.9, HBA 3, HBD 3, PSA 78.43, QED 0.5
Compound (SMILES): CN1C[C@@H]2CN(c3cccc4c3C[C@H](CN(C)[C@H]3CCCc5cccnc53)NC4)C[C@@H]2C1
InChIKey: KWCZFPWXLAWWED-VUMQFKOGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6 expressed in insect cells using AMMC as substrate preincubated for 30 mins followed by NADPH regenerating system addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.63, ALogP 3.1, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): NC(=O)c1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: QZBVZNKZPACUDP-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of N-terminal GST-tagged human HDAC7 (518 to end residues) expressed in baculovirus-infected Sf9 cells using Boc Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorogenic assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.45, ALogP 3.71, HBA 5, HBD 3, PSA 95.66, QED 0.47
Compound (SMILES): Cc1ccc(C2=NOC(C)(C)C2=O)cc1-c1cnc(NC(=O)c2ccccc2Cl)cn1
InChIKey: GDPDBPBRFMYPNO-UHFFFAOYSA-N
Target: Interleukin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P60568
Assay: Inhibition of IL-2 secretion: Jurkat T cells were seeded at a density of 0.5 to 1 million cells per well in RPMI medium. Test compounds from this invention were added to the cells at different concentrations. This was followed by the addition of PHA, a T cell mitogen after 10 minutes.The cells were then incubated for 20 to 24 hours in a CO2 incubator at 37° C. After incubation with the compounds, cells were centrifuged, collected the supernatant and processed for ELISA to quantitate the amount of IL-2 secreted. A commercial ELISA kit (R&D Systems, Inc. Minneapolis, Minn., USA) was used to estimate the IL-2 concentrations. Amount of IL-2 secreted by cells stimulated with PHA was considered as a 100% maximal signal and the decrease in amount of IL-2 secreted by cells treated with the test compounds was expressed as percent inhibition of the maximal signal. The dose response data was analyzed using 4-parametric sigmoidal dose response (variable slope) curve-fit.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 434.88, ALogP 4.44, HBA 6, HBD 1, PSA 93.54, QED 0.65
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4cnc5ccccc5c4)n3c2)cc1)N1CCOCC1
InChIKey: JPWNVOHBTSBREO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 635.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.5, ALogP 4.69, HBA 5, HBD 0, PSA 59.73, QED 0.41
Compound (SMILES): CCN(c1ccc(O)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: ZETXGDWNBJQLMD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD assessed as inhibition constant measured after 2 hrs by microplate reader
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 634.75, ALogP 5.77, HBA 7, HBD 4, PSA 153.47, QED 0.16
Compound (SMILES): c1ccc(CNCCOc2cccc3c2ccn3Cc2ccccc2)cc1
InChIKey: CODKOIBVVWPLHQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 625.6 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.47, ALogP 4.86, HBA 3, HBD 1, PSA 26.19, QED 0.46
Compound (SMILES): COc1ccc(/C(C)=N\OCCC(=O)N2CCOCC2)cc1OC1CCCC1
InChIKey: JXTYCFKAGIEBPC-JWGURIENSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D3 expressed in baculovirus infected Sf9 insect cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 390.48, ALogP 3.01, HBA 6, HBD 0, PSA 69.59, QED 0.39
Compound (SMILES): CCCCC(C)(C)c1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIKey: ROTGAOVKUXSTCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 364.49, ALogP 5.86, HBA 3, HBD 0, PSA 39.44, QED 0.49
Compound (SMILES): Cc1nn(C(C)C)c(C)c1-c1nc2c(-c3ccc4c(c3)CCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)ccnc2[nH]1
InChIKey: MMMKXAMKRPEXJE-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 552.68, ALogP 6.17, HBA 8, HBD 2, PSA 127.41, QED 0.27
Compound (SMILES): OCc1cc2cc(/C(=N\O)Nc3cccc(F)c3)ccc2o1
InChIKey: HBQNRKVPDYRAOX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 300.29, ALogP 3.31, HBA 4, HBD 3, PSA 77.99, QED 0.3
Compound (SMILES): CN1CCC(CC(=O)Nc2cc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)c(F)c3)ccn2)CC1
InChIKey: UXHQCLFISGGSLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of recombinant human GST-tagged Mer using biotinylated peptide as substrate incubated for 1 hr by TR-FRET analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 623.69, ALogP 5.61, HBA 8, HBD 2, PSA 122.63, QED 0.26
Compound (SMILES): Nc1nc2cc(-c3nn(CC4CCN(c5ncc(C(=O)NO)cn5)CC4)c4ncnc(N)c34)ccc2o1
InChIKey: VPTVCYOEECUFBP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 501.51, ALogP 1.62, HBA 13, HBD 4, PSA 200.02, QED 0.2
Compound (SMILES): Cc1cnc2[nH]c3c(C4CC4)cccc3c2c1
InChIKey: SEUAQBYXUCPXJO-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrate preincubated with enzyme complex for 45 mins followed by ATP addition and then later incubated with substrate for 90 mins by absorption spectrophotometric assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 222.29, ALogP 3.9, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2)C1
InChIKey: JOYZRBGNXAUKMX-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: TBD: TBD
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 507.62, ALogP 4.9, HBA 6, HBD 2, PSA 103.87, QED 0.49
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: UWLKJWNMATVCTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 347.39, ALogP 2.28, HBA 5, HBD 1, PSA 89.54, QED 0.81
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3cccnc3cc2OC)o1
InChIKey: JQARXIBZEVLFMI-RPBOFIJWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant FLAG-tagged HDAC2 expressed in Sf9 cells incubated for 30 mins by Fluor De Lys assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)O)CCCCC1)c1cc(F)cc2cc(-c3ccc(Cl)cc3)oc12
InChIKey: QYWJJEUPNXQBKA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of ERAP2 (unknown origin) using Arg-AMC as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 415.85, ALogP 5.41, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ncnc3ccsc23)cc1C1CCCC1
InChIKey: OKIHVJIMTWMQNF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of NanoLuc-fused CAMKK2 (unknown origin) expressed in HEK293 cells after 24 hrs by NanoBRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.4, ALogP 4.71, HBA 4, HBD 1, PSA 63.08, QED 0.76
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnnc2-c2cccs2)c(F)c1
InChIKey: RCMJXOWHNPWZBG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in Sf9 insect cells using Fluor de Lys deacetylase or Fluor de Lys Green deacetylase substrate by fluorescent microplate reader assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 337.31, ALogP 1.85, HBA 7, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): Cc1cnc(Nc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)c(F)c2)nc1-c1cnn(C(C)C)c1
InChIKey: MOOKYUJNQRPDEQ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 534.54, ALogP 5.93, HBA 7, HBD 2, PSA 101.8, QED 0.29
Compound (SMILES): COc1cccc(-c2cn3c(nc4cc(F)c(F)cc43)c(N)n2)c1
InChIKey: IWEHFIDUVARCKN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human recombinant A2A receptor expressed in human HEK293 cell membrane preincubated for 5 mins and measured after 1.5 hrs by radioligand competition binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 326.31, ALogP 3.42, HBA 5, HBD 1, PSA 65.44, QED 0.61
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)c(=O)n3c2)c1
InChIKey: HRSOTZFHFDXFAE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human N-terminal GST fusion tagged FGFR2 cytoplasmic domain (399 to 821 end residues) expressed in baculovirus infected Sf21 insect cells
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 462.55, ALogP 3.25, HBA 9, HBD 1, PSA 85.92, QED 0.41
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3cccc(N4CCOCC4)c3)c2CN1Cc1cc(F)cc(F)c1
InChIKey: JLXDGCSIJRNQOU-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]21
InChIKey: MKAFISCAIDTHDT-MNIJKNIISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using sulfaphenazole as substrate incubated for 10 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.81, ALogP 6.4, HBA 3, HBD 1, PSA 46.92, QED 0.48
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4c(Cl)cccc43)cs2)C[C@@H]1O
InChIKey: DQGFFQCTFTZJDD-YLFJVQAPSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 565.07, ALogP 2.86, HBA 10, HBD 3, PSA 153.73, QED 0.35
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C)n(Cc3ccccn3)c12
InChIKey: XAXJSRYTZUTWGS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal 6His-tagged BRD4-BD1 Y390A mutant (1 to 477 residue) expressed in Escherichia coli incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.45, ALogP 4.62, HBA 7, HBD 0, PSA 78.86, QED 0.44
Compound (SMILES): CCOc1nc(C)cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)c1C#N
InChIKey: JJWHHSUFUDMJTP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at recombinant human S1P2 receptor expressed in human CHO cells assessed as EC80 S1P-induced activation incubated for 4 hrs in presence of [35S]GTPgammaS by Topcount reader
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 474.45, ALogP 3.5, HBA 8, HBD 2, PSA 130.64, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(Br)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: LTHGSGNCNMDKSD-MOVYNIQHSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 602.54, ALogP 5.16, HBA 6, HBD 3, PSA 106.25, QED 0.24
Compound (SMILES): O=c1cc(/C=C/c2ccc(OCCCN3CCOCC3)cc2)occ1O
InChIKey: DEKIOWPFOBJUCA-QPJJXVBHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs by Thioflavin T based fluorometric assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.41, ALogP 2.62, HBA 6, HBD 1, PSA 72.14, QED 0.77
Compound (SMILES): O=C(O)CCCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2ccccc2)n1
InChIKey: KAAUESYUFSCCBA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 375.26, ALogP 5.25, HBA 3, HBD 1, PSA 55.12, QED 0.64
Compound (SMILES): Cc1cccc(CN(CC2(c3ccccc3F)CCCC2)c2ccc(OCCn3cc(COCCOCCOCC(=O)N[C@@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)nn3)cc2)c1Cl
InChIKey: ANWDORHPLCZJMK-YMPSBWASSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha Y537S mutant (unknown origin) expressed in Escherichia coli preincubated for 15 mins followed by ligand addition and measured after 1 hr by fluorescent polarization assay
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 1121.82
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3ccccc3)nn2-c2ccc(F)cc2)cc1
InChIKey: JXKVWFDONSTMGQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 403.42, ALogP 3.8, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: YAJRPJIUYSGGEL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Wee1 Binding Assay: Wee 1 kinase was determined by using Flurorescence Resonance Energy Transfer (FRET) assay. In 384-well plates, Wee1 kinase (2 nM final concentration) was mixed with AlexaFluor labeled tracer 178 (50 nM final concentration, Kd=24 nM), Eu-anti-GST antibody (2 nM final concentration) and then inhibitor (0.003 to 10 micromolar) in a final volume of 16 μl kinase buffer (50 mM HEPES pH 7.5, 0.01% BRIJ-35, 10 mM MgCl2, 1 mM EGTA). The plate was shaken for 30 seconds, incubated for 60 min at RT, and recorded on fluorescence plate reader.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 471.57, ALogP 3.12, HBA 9, HBD 2, PSA 101.1, QED 0.42
Compound (SMILES): CC(C)C(c1cnc(N)s1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: YDPBTWGLEFXNCN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.49, ALogP 5.16, HBA 4, HBD 2, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)N[C@@H](Cc4c[nH]c5ccc(O)cc45)C(=O)O)ccc23)cc1
InChIKey: CFRMMCCRNKCUIX-VWLOTQADSA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Binding affinity to Staphylococcus aureus PBP2a assessed as equilibrium dissociation constant by SPR assay
Measurement: Kd = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 542.54, ALogP 4.15, HBA 7, HBD 4, PSA 151.09, QED 0.2
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)c2cn[nH]c(=O)c12
InChIKey: JLQZTOZYOWIIII-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.42, ALogP 3.37, HBA 6, HBD 2, PSA 92.79, QED 0.54
Compound (SMILES): C/C=C/C(=O)Nc1ccc(O[C@@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIKey: UCRLRCYXXQTIRC-ZOOAPQFYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 502.02, ALogP 6.6, HBA 5, HBD 3, PSA 91.93, QED 0.25
Compound (SMILES): NC1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc6cnccc6c5)n4n3)cc2)CC1
InChIKey: DJPQIFRWWIYXCH-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-fused human full length recombinant MNK2 (1 to 465 residues) expressed in baculovirus-infected Sf21 cells using TATKSGSTTKNR as substrate preincubated with enzyme and substrate for 10 mins followed by ATP addition and measured after 40 mins by ADP-glo luminescence assay
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.53, ALogP 4.17, HBA 6, HBD 1, PSA 89.41, QED 0.45
Compound (SMILES): Cc1c2oc(=O)c(C(=O)O)cc2cc2cc(C(=O)O)c(=O)oc12
InChIKey: ZBLMKIMHBIVYMV-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.22, ALogP 1.6, HBA 6, HBD 2, PSA 135.02, QED 0.54
Compound (SMILES): CC(=O)N1CC[C@H](NC(=O)c2cc(-n3ncc4cc(Nc5ccccc5Cl)c(F)cc43)cs2)C1
InChIKey: CNOBUOFKVJJORP-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.98, ALogP 4.97, HBA 6, HBD 2, PSA 79.26, QED 0.41
Compound (SMILES): COc1cc2nc(-c3ccc(C)o3)cc(NC3CCN(c4ncc(C(=O)NO)cn4)CC3)c2cc1OC
InChIKey: SBNOWXXHMKPULR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human C-terminal His-tagged HDAC2 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 504.55, ALogP 3.81, HBA 10, HBD 3, PSA 134.87, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3S(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1-c1cnn(C2CC2)c1
InChIKey: NZYYXSVYEPPLFL-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 540.57, ALogP 5.5, HBA 7, HBD 1, PSA 93.01, QED 0.35
Compound (SMILES): O=C([O-])c1ccc2c(c1)cc(N1CCCCC1)c1ccncc12.[Na+]
InChIKey: KCYZNGMKACSMTR-UHFFFAOYSA-M
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CSNK2A1(unknown origin) using Ser/Thr 11 as substrate incubated for 60 mins in presence of ATP by Z'-LYTE assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 306.37, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.72
Compound (SMILES): Cc1cc(-c2c(C)nn(C)c2C)ccc1-c1nnc(N(C)Cc2ccc3ncc(C(=O)N(C)C)n3c2)o1
InChIKey: FOXUEUUXDNQMCT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of FLAG-tagged AXL (unknown origin) transfected in Cos-7 cells assessed as phosphorylation level incubated for 1 hr by ELISA
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.59, ALogP 4.05, HBA 9, HBD 0, PSA 97.59, QED 0.35
Compound (SMILES): Cc1c(C(=O)O)cnc2c(NC(=O)c3ccc(S(N)(=O)=O)cc3)cnn12
InChIKey: ALYITJGZKUWHQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 375.37, ALogP 0.64, HBA 7, HBD 3, PSA 156.75, QED 0.6
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(N3CCN(CC4CC4)CC3)nc2C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: JQCQAOKPLACZCY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 72.3 nM (pChEMBL 7.139999866485596)
Descriptors: MW 610.8, ALogP 4.9, HBA 6, HBD 2, PSA 101.64, QED 0.34
Compound (SMILES): NCc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: MYADMJMAENDCBG-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 440.55, ALogP 4.04, HBA 6, HBD 3, PSA 101.74, QED 0.4
Compound (SMILES): COC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)OC
InChIKey: AMIPLLIFRYEVFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 71.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 302.31, ALogP -0.54, HBA 7, HBD 2, PSA 124.79, QED 0.55
Compound (SMILES): Cc1c(F)cncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: DFQQSYDMGWRPAN-PWSUYJOCSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human c-Kit assessed as luminescence using poly (4:1 Glu, Tyr) peptide as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 = 393.61 nM (pChEMBL 6.409999847412109)
Descriptors: MW 345.37, ALogP 4.1, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): COc1ccc2nc(NCC(=O)NCc3ccc(S(N)(=O)=O)cc3)sc2c1
InChIKey: ZUWDOSAQYWAGNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 419.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 406.49, ALogP 1.68, HBA 7, HBD 3, PSA 123.41, QED 0.55
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCNS(=O)(=O)c4cn[nH]c4)c3C(C1)C2
InChIKey: XVFMIEFXOOYHGW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as a substrate preincubated for 20 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 556.18, ALogP 6.73, HBA 5, HBD 3, PSA 99.77, QED 0.16