lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cccc(C(=O)O)c2)c(C(F)(F)F)c1
InChIKey: HHLVJSOCYJKNGZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 352.31, ALogP 4.65, HBA 2, HBD 2, PSA 74.6, QED 0.82
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc3cnccc3c2)c(OC)c1OC
InChIKey: JLXFCHHCZXYHAO-FNORWQNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 102.1 nM (pChEMBL 6.989999771118164)
Descriptors: MW 365.39, ALogP 3.86, HBA 6, HBD 1, PSA 77.88, QED 0.53
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ZRIFINGGSUEYQA-QWOBHEBOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1163.15
Compound (SMILES): O=C(Nc1cccc2ncn(Cc3ccc(C(F)(F)F)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: YTLGTSLZQWBCCY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 508.28, ALogP 5.73, HBA 5, HBD 2, PSA 84.22, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(C(N)=O)c(NC3CCCNC3)c2)cc1
InChIKey: SUPYZFSYKCVPAV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y (unknown origin)
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 394.52, ALogP 3.5, HBA 4, HBD 4, PSA 96.25, QED 0.62
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: QKDWKUOSUHEGTH-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 5 mins
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.47, ALogP 2.43, HBA 6, HBD 3, PSA 125.46, QED 0.54
Compound (SMILES): COc1cc(C(=O)c2ccn(-c3ccccc3S(N)(=O)=O)c2)cc(OC)c1OC
InChIKey: ZLQFARKGJOSLEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5837 nM (pChEMBL 5.230000019073486)
Descriptors: MW 416.46, ALogP 2.38, HBA 7, HBD 1, PSA 109.85, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=S)SCC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)CC1
InChIKey: OWZOOAOLQAMEPG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins and measured for 10 to 100 sec by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7569 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.65, ALogP 1.67, HBA 9, HBD 2, PSA 134.93, QED 0.58
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccccc1F
InChIKey: WYYLXPSCNTUSRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 162.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 416.41, ALogP 3.85, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): CN(C)c1cc(F)c(/N=N/c2c(F)cc(/C=C/C(=O)Nc3ccccc3N)cc2F)c(F)c1
InChIKey: MOURCTSAWBAUNR-XCSIPZCGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hrs in presence of illumination with 420 nm light by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 457.43, ALogP 5.96, HBA 5, HBD 2, PSA 83.08, QED 0.21
Compound (SMILES): C=C1/C(=C\C=C(/C)c2cccc(CCC#CCC(O)(C(F)(F)F)C(F)(F)F)c2)C[C@@H](O)C[C@@H]1O
InChIKey: YPFOJCHONFJOGI-SGTALLODSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to full length human VDR by Competitive binding assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 488.47, ALogP 5.27, HBA 3, HBD 3, PSA 60.69, QED 0.39
Compound (SMILES): CC(C)(C)NC(=O)C[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1cccc(B(O)O)c1
InChIKey: KGIWGEGLPPSRFW-SFHVURJKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s constitutive proteasome beta-5c
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 494.18
Compound (SMILES): Cc1cc(Nc2ncc3c(C)cc(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: LLYXEURMMRGJOV-HXUWFJFHSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.57, ALogP 3.08, HBA 8, HBD 1, PSA 75.52, QED 0.64
Compound (SMILES): CC(C)=CCc1c(O)cc2c(c1/C=C/c1ccc(O)cc1)CC(C(C)(C)O)O2
InChIKey: KPMMDMUAWYSELG-XYOKQWHBSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 9397.23 nM (pChEMBL 5.03000020980835)
Descriptors: MW 380.48, ALogP 4.85, HBA 4, HBD 3, PSA 69.92, QED 0.51
Compound (SMILES): CO[C@@H]1C[C@@H](C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C1
InChIKey: PWGCVQUCOPISOA-JCECYMMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 4196 nM (pChEMBL 5.380000114440918)
Descriptors: MW 482.58, ALogP 0.36, HBA 7, HBD 3, PSA 143.14, QED 0.4
Compound (SMILES): CCOc1cc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: MOBYRAYKCRVOFZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Assay: For the assay, 11 different concentrations in the range from 20 μM to 0.073 nM were prepared from a 2 mM solution of the test substance in DMSO. For the assay, 50 nl of the respective solution were pipetted into a black low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of Irak4 in assay buffer [50 mM HEPES pH 7.5, 5 mM MgCl2, 1.0 mM dithiothreitol, 30 μM activated sodium orthovanadate, 0.1% (w/v) of bovine gamma-globulin (BGG) 0.04% (v/v) nonidet-P40 (Sigma)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the kinase reaction. The kinase reaction was then started by addition of 3 μl of a solution of adenosine triphosphate (ATP, 1.67 mM=final concentration in 5 μl of assay volume: 1 μM) and peptide substrate (0.83 μM=final concentration in 5 μl assay volume: 0.5 μM) in assay buffer, and the resulting mixture was incubated at 22° C. for the reaction time of 45 min. The concentration of the Irak4 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the order of about 0.2 nM. The reaction was stopped by addition of 5 μl of a solution of TR-FRET detection reagents [0.1 μM streptavidin-XL665 (Cisbio Bioassays; France, catalogue No. 610SAXLG) and 1.5 nM anti-phosphoserin antibody [Merck Millipore, STK Antibody, catalogue No. 35-002] and 0.6 nM LANCE EU-W1024-labelled anti-mouse-IgG antibody (Perkin-Elmer, product No. AD0077, alternatively it is possible to use a terbium cryptate-labelled anti-mouse-IgG antibody from Cisbio Bioassays) in aqueous EDTA solution (100 mM EDTA, 0.4% [w/v] bovine serum albumin [BSA] in 25 mM HEPES pH 7.5).
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 580.57, ALogP 4.09, HBA 7, HBD 1, PSA 109.66, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(ncn2C)n(CC#Cc2cccc(C(N)=O)c2)c1=O
InChIKey: GAXYPUNBCGIKNY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 using estradiol and NAD as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP -0.42, HBA 7, HBD 1, PSA 104.91, QED 0.64
Compound (SMILES): O=C(Nc1cnc(C(F)(F)F)cn1)N1C2CCC1c1cncnc1C2
InChIKey: JIUXERASOWFCCR-UHFFFAOYSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 350.3, ALogP 2.58, HBA 5, HBD 1, PSA 83.9, QED 0.85
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ncc(C4CC5(C4)CN(C(C)C)C5)cc3OC)c12
InChIKey: MDKPMMVGAOTICF-FQEVSTJZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 508.67, ALogP 3.41, HBA 10, HBD 3, PSA 127.24, QED 0.36
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)CCO2
InChIKey: LZLYWVULGDYBBR-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.37, ALogP 3.21, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1(N)CCN(c2cnc3c(Sc4cccc(Cl)c4Cl)cnn3c2)CC1
InChIKey: YFIZTRFLFSSZSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant full length 6His-tagged SHP2 (2 to 527 residues) (unknown origin) expressed in Escherichia coli using DiFMUP as substrate incubated for 15 mins by microplate reader analysis
Measurement: IC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 408.36, ALogP 4.5, HBA 6, HBD 1, PSA 59.45, QED 0.69
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4cccc(C(=O)O)c4)nc32)cc1
InChIKey: TWAGEJZBFSOAEY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.37, ALogP 1.58, HBA 7, HBD 3, PSA 153.19, QED 0.46
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccc(C(F)(F)F)cc2)=C1C
InChIKey: JPODKBHISAJZKH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 receptor expressed in HEK293 cells cotransfected with pCMV tag4b-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 481.9, ALogP 5.34, HBA 4, HBD 0, PSA 55.84, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)n1nc(-c2cccnn2)cc1NCc1ccc(Cl)s1
InChIKey: WZZRZNOQVABHDK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 375.89, ALogP 4.35, HBA 7, HBD 1, PSA 72.7, QED 0.73
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCC(=O)Nc4ccc(C(=O)Nc5cccc(Nc6cc(-c7c[nH]c8ccccc78)ncn6)c5)cc4)c3C2=O)C(=O)N1
InChIKey: FHEPCDBDAFRFEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 879.93, ALogP 5.51, HBA 13, HBD 6, PSA 235.07, QED 0.04
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3cn(C)c(=O)c4[nH]ccc34)cc3c2ccn3C(C)C)c(=O)[nH]1
InChIKey: BFHYHNDKUBRSSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) by radiometric assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 483.57, ALogP 4.3, HBA 5, HBD 3, PSA 104.68, QED 0.35
Compound (SMILES): Nc1ccc2c(OCCNCCOc3cccc4nc(N)ccc34)cccc2n1
InChIKey: QGOSCGUPSZLNPQ-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Inhibition of Cy5-labeled p22phox (149 to 162 residues) probe binding to His-tagged human p47phox (151 to 286 residues) expressed in Escherichia coli BL21 (DE3) pLysS incubated for 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 389.46, ALogP 2.99, HBA 7, HBD 3, PSA 108.31, QED 0.4
Compound (SMILES): Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1
InChIKey: HPZHEVFOCGGDJM-LBPRGKRZSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.49, ALogP 1.58, HBA 8, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Cc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1-c1cnc(N)nc1
InChIKey: OIAWHLJUFCPGDI-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV-1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.76, ALogP 3.98, HBA 10, HBD 3, PSA 176.8, QED 0.24
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2CCO[C@H]2C)s1
InChIKey: WDIJHNXXFBPTDH-GXFFZTMASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 479.92, ALogP 3.91, HBA 9, HBD 1, PSA 108.35, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc2cnccc2c1)c1ccccc1O
InChIKey: MLXNEWJONGNNEP-SOFGYWHQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 115.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 275.31, ALogP 3.84, HBA 3, HBD 1, PSA 50.19, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=S)Nc2nnc(CCC(C)C)s2)cc1
InChIKey: PPDRYUSMCQVIMZ-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase subunit B ATPase activity using relaxed pNO1 plasmid as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 384.55, ALogP 3.11, HBA 6, HBD 2, PSA 83.98, QED 0.74
Compound (SMILES): CCOc1ccc(-n2nc(N)c(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)n2)cc1
InChIKey: SLRDNKTWMOLICE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 471.52, ALogP 3.01, HBA 8, HBD 4, PSA 150.18, QED 0.29
Compound (SMILES): c1ccc(Cc2ccc(OCCCN3CCC(c4ccncc4)CC3)cc2)cc1
InChIKey: YFYSYWUJTWNVLA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.54, ALogP 5.32, HBA 3, HBD 0, PSA 25.36, QED 0.49
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1
InChIKey: DNQXEIRWTJRESO-SHPGVJHPSA-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 (unknown origin) interaction incubated for 15 mins by HTRF assay
Measurement: IC50 = 56.1 nM (pChEMBL 7.25)
Descriptors: MW 577.64, ALogP 1.5, HBA 12, HBD 5, PSA 164.24, QED 0.18
Compound (SMILES): COc1ccccc1C(=O)n1nc(C2CCOCC2)cc1NCc1ccc(Cl)s1
InChIKey: ZCMYSYJWDJLIJN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 431.95, ALogP 4.8, HBA 7, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): Clc1c[nH]cn1
InChIKey: BQRBAXFOPZRMCU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 102.52, ALogP 1.06, HBA 1, HBD 1, PSA 28.68, QED 0.52
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CN(Cc1ccc(B(O)O)cc1)CC2
InChIKey: PYHDFQLTHCWXED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase assessed as assessed as reduction of biotin-dUTP incorporation into protein incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 530.4
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccccn3)cc21
InChIKey: WHQZIDXJDVQZJO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.55, ALogP 3.3, HBA 4, HBD 1, PSA 67.23, QED 0.63
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cc([C@H](C)O)ncc2OC)s1
InChIKey: NINROQTUDGGLRP-JTQLQIEISA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 2.63, HBA 9, HBD 2, PSA 119.35, QED 0.65
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2F)N1CC(F)(F)F
InChIKey: BPPHZYQGDXOLKS-VOIUYBSRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive binding assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.51, ALogP 5.53, HBA 3, HBD 2, PSA 40.29, QED 0.31
Compound (SMILES): COc1ccc(Nc2ncnc3sc(-c4ccncc4C)cc23)cc1
InChIKey: WPFJITCTMIXZIJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-fused human recombinant PI5P4Kalpha expressed in Escherichia coli BL21(DE3) incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 348.43, ALogP 4.81, HBA 6, HBD 1, PSA 59.93, QED 0.57
Compound (SMILES): CO[C@H]1CCC[C@@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: QTRZNDLLYHSJSH-HWRLVWNTSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.28, HBA 6, HBD 2, PSA 75.61, QED 0.84
Compound (SMILES): COc1ccccc1COc1ccc(NC(=O)[C@H]2c3ccc(ON)nc3CCN2C(C)=O)cc1
InChIKey: WSEOEBIOSKPFGP-XMMPIXPASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at RORgammat (unknown origin)
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 462.51, ALogP 3.01, HBA 7, HBD 2, PSA 116.01, QED 0.52
Compound (SMILES): O=C(CN1CCN(C(=O)c2cc(Cl)cc(Cl)c2)CC1)Nc1ccn(-c2ccc(Br)cc2)n1
InChIKey: IWEAQUYLFMDDFM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using LPC as substrate preincubated with compound for 15 mins followed by substrate addition measured after 30 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 537.25, ALogP 4.34, HBA 5, HBD 1, PSA 70.47, QED 0.53
Compound (SMILES): CNc1cc(Nc2cccn(-c3nc(C)co3)c2=O)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIKey: XHBUSPMQECXZAQ-HOCLYGCPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human PBMC cells assessed as IL-12 induced phosphorylation of STAT4 level
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.49, ALogP 1.87, HBA 11, HBD 3, PSA 140.61, QED 0.37
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(C3CCOCC3)n2)cc1
InChIKey: JQPJNOIJPVBZAP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 3771 nM (pChEMBL 5.420000076293945)
Descriptors: MW 461.31, ALogP 5.31, HBA 7, HBD 2, PSA 106.46, QED 0.51
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2cccc(O)c2)n[nH]1
InChIKey: FETGUASGMKVVMA-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of MLLT1 YD domain (unknown origin) assessed as disruption of histone peptide binding using histone peptide as substrate by HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 271.32, ALogP 2.45, HBA 3, HBD 3, PSA 78.01, QED 0.8
Compound (SMILES): C#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(S(=O)(=O)CC)C1
InChIKey: HGSQFRYOUVBPDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 370.44, ALogP 1.21, HBA 6, HBD 1, PSA 96.77, QED 0.68
Compound (SMILES): COc1cc(COc2cccc(-c3noc(-c4ccc5[nH]ncc5c4)n3)c2)cc(OC)c1OC
InChIKey: NSGAIMRYZRWXPH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 458.47, ALogP 4.88, HBA 8, HBD 1, PSA 104.52, QED 0.35
Compound (SMILES): O=C(CCN1CCc2ccccc2C(O)(c2ccc(F)cc2)C1)c1ccc2c(c1)OCCO2
InChIKey: KHXFYWAYAMBJFP-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.51, ALogP 3.96, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=N/NC(=O)c1cc(Cl)ccc1O
InChIKey: RJMSLQLDYUIFKB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of MAGL (unknown origin) incubated for 15 mins
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.16, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)O[C@H](Cc1ncccn1)C(=O)OC1CCCC1
InChIKey: JWNAQLNHDHFHEX-OAQYLSRUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS-activated human PBMC cells assessed as inhibition of ATP/nigericin induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 1 hr by ELISA
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 435.52, ALogP 4.1, HBA 6, HBD 1, PSA 90.41, QED 0.69
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N2C1=O
InChIKey: FUKZUSZXCLXTCW-IHPCNDPISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in dog MDCK-II cells mediated mitoxantrone efflux incubated for preincubated for 15 mins followed by mitoxantrone addition measured after 60 mins by flow cytometric analysis
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.52, ALogP 3.71, HBA 3, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2cccc(OC(F)(F)F)c2)s1
InChIKey: UIQXKJHZKFMLNE-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.38, ALogP 4.07, HBA 7, HBD 1, PSA 86.23, QED 0.68
Compound (SMILES): Cc1cc2cc(CNC(=O)N3CC(COc4ccc(C(F)(F)F)cc4)C3)cnc2n1C
InChIKey: VFXFRLYIMWFXAT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulator activity at human alpha7 nAChR expressed in Flp-In HEK293 cells assessed as increase in calcium influx incubated for 10 mins by fluorescence based analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 432.45, ALogP 4.12, HBA 4, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(NC(=O)c4ccco4)c4c3OCO4)c3c(N)ncnc32)C1
InChIKey: CPUQISNJIYLNNE-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) preincubated for 10 mins followed by kinase substrate and ATP addition and measured for 20 mins by mobility shift assay
Measurement: IC50 = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 501.5, ALogP 3, HBA 10, HBD 2, PSA 150.63, QED 0.39
Compound (SMILES): CCN(CC)CCCC(C)Nc1cnc(C(=O)Nc2cc(F)c(Cl)c3cccnc23)cn1
InChIKey: HXIQDAHQCVUNNZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.97, ALogP 4.99, HBA 6, HBD 2, PSA 83.04, QED 0.44
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(/C=C/C(=O)O)cc(-c3ccc(Oc4ccccc4)cc3)c2)cc1
InChIKey: FPAPXKOXKCRNEG-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 463.53, ALogP 6.48, HBA 3, HBD 2, PSA 75.63, QED 0.29
Compound (SMILES): NC1c2ccccc2-c2ccccc21
InChIKey: OUGMRQJTULXVDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 181.24, ALogP 2.72, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(C4CCNCC4)cc3OC(F)F)c12
InChIKey: VDIMWPZAURYSDH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter transgene incubated for 18 hrs by quanti-blue reagent based assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 445.52, ALogP 3.74, HBA 8, HBD 3, PSA 102.91, QED 0.43
Compound (SMILES): CCc1cncc(-c2ccc(N[C@H](C)c3ccc(F)cc3)nc2)c1
InChIKey: MYAQXWJUWCHLEU-CQSZACIVSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 3.76 nM (pChEMBL 8.430000305175781)
Descriptors: MW 321.4, ALogP 5.02, HBA 3, HBD 1, PSA 37.81, QED 0.72
Compound (SMILES): C/C=C/C(=O)Nc1cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c(C)c(N(CC)C2CCOCC2)c1
InChIKey: ATNINSVTLMPKQL-SOFGYWHQSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG-tagged recombinant full-length human EZH2 Y641F mutant in PRC2 complex expressed in baculovirus infected Sf9 cells using H3K27me0 biotin/SAM as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 480.61, ALogP 3.75, HBA 5, HBD 3, PSA 103.53, QED 0.5
Compound (SMILES): Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)c2)cc1-n1cnc(C2CC2)c1
InChIKey: LNMGPEZYNKMDAZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 444.51, ALogP 5.29, HBA 6, HBD 1, PSA 77.63, QED 0.44
Compound (SMILES): O[C@H]1[C@H](Cn2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)CC[C@H]1O
InChIKey: XYRGBYVDYTWOAH-LNSITVRQSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 452.74, ALogP 2.99, HBA 7, HBD 3, PSA 96.09, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)/C=C/c2ccc3cnccc3c2)cc1
InChIKey: GJMNSVINGWNJFM-ONNFQVAWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.38, ALogP 4.2, HBA 3, HBD 0, PSA 33.2, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC(N2N=C(Nc3ccc(C(=O)Nc4ccccc4)cc3)c3c[nH]c4ncnc2c34)CC1
InChIKey: CGYMFKJUZWWJOJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 140 mins in presence of ATP and [gamma-33p] ATP by hotspot assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 506.57, ALogP 3.98, HBA 7, HBD 3, PSA 118.61, QED 0.35
Compound (SMILES): COCC[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(OC)c(-c2cc(Cl)ccc2C#N)cc1=O
InChIKey: XAYFQGTYMRMPAS-NRFANRHFSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using Boc-Glu(OBzl)-Ala-Arg-AMC as substrate measured for 30 mins by fluorometric assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 495.92, ALogP 3.96, HBA 7, HBD 2, PSA 130.65, QED 0.46
Compound (SMILES): O=C1NC(NC2CC3(CCC3)C2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: LZTDWHFXSWDVAG-NSIKDUERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.44, ALogP 3.05, HBA 5, HBD 2, PSA 66.38, QED 0.83
Compound (SMILES): Cl.N#Cc1cc2cccc(C(=O)N[C@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)c2[nH]1
InChIKey: JRGZLOAMQVMABA-VUCFCCPOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 510.59, ALogP 3.11, HBA 6, HBD 4, PSA 121.61, QED 0.43
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccccc3)nc3c2cnn3-c2ccccc2)CC1
InChIKey: IDUHAOCJMOYQLA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 440.55, ALogP 3.06, HBA 6, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1n[nH]c2ccc(-c3ncc(C)n3Cc3ccc(Cl)cc3)cc12
InChIKey: ZYLCPTQVVVTGSL-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of His tagged human recombinant CDK8/Cyclin C expressed in baculovirus expression system incubated for 15 mins by FRET-based LanthaScreen binding competition assay
Measurement: IC50 = 7.32 nM (pChEMBL 8.130000114440918)
Descriptors: MW 336.83, ALogP 4.74, HBA 3, HBD 1, PSA 46.5, QED 0.59
Compound (SMILES): O=C(Nc1ccncc1)c1ccnc(-n2ccnc2)n1
InChIKey: UGCJDKNYSIUUCB-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using epslon-NAD as substrate and measured for 1 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 266.26, ALogP 1.31, HBA 6, HBD 1, PSA 85.59, QED 0.77
Compound (SMILES): Cn1ncc2cc(-c3cc(C(N)=O)cnc3SCc3ccccc3)ccc21
InChIKey: UPXHPNKIGQZPCT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human VCaP cells expressing GRE-2-TATA-Luc co-expressing firefly luciferase incubated for 24 hrs in presence of DHT by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.47, ALogP 4.03, HBA 5, HBD 1, PSA 73.8, QED 0.54
Compound (SMILES): CN(CCN(c1ccc(C#N)cc1)n1cnnc1)S(=O)(=O)c1ccc(O)cc1
InChIKey: QEIAVIWZLHPKJQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 398.45, ALogP 1.45, HBA 8, HBD 1, PSA 115.35, QED 0.64
Compound (SMILES): OC(CNCc1ccc(Cl)cc1)Cn1c2ccccc2c2cc(-c3ccccc3)ccc21
InChIKey: KSSJODJGUYLIDK-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of phosphotidylserine liposome-stimulated Dynamin 1 (unknown origin) GTPase activity by malachite green assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 440.97, ALogP 6.27, HBA 3, HBD 2, PSA 37.19, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1nc(SCCc2ccccc2)nc2[nH]nnc12
InChIKey: AOGKMZYZVFIXMB-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 330.42, ALogP 1.88, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(C(COC)NC(=O)c2ccc3c(c2)c2cc(CC4CC4)ccc2n3CCF)cc1
InChIKey: ZSQCNUYJJNLIBA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human RORgammat LBD (265 to 507 residues) expressed in Escherichia coli BL21(DE3) cells incubated for 1 hr FRET assay
Measurement: EC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 536.67, ALogP 5.63, HBA 5, HBD 1, PSA 77.4, QED 0.27
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccnc(C(F)(F)F)c2)s1
InChIKey: RCMPTPCXPODSCL-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 395.37, ALogP 3.58, HBA 7, HBD 1, PSA 89.89, QED 0.73
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3cnc(NCc4ccco4)n4cnnc34)c3cc(F)ccc32)cc1
InChIKey: OHMWTLQGUZKNNY-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to recombinant human N-terminal GST tagged EED (1 to 441 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of EED interaction to H3K27me3 peptide incubated for 2 hrs in presence of biotinylated H3K27me3 peptide (19 to 33 residues) by HTRF assay
Measurement: IC50 = 9746 nM (pChEMBL 5.010000228881836)
Descriptors: MW 502.53, ALogP 4.64, HBA 9, HBD 1, PSA 107.32, QED 0.35
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2ccncc2)c1C1CC1
InChIKey: ITZCERUGPCEPOO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.46, ALogP 3.13, HBA 6, HBD 1, PSA 76.98, QED 0.64
Compound (SMILES): Cc1cc2c(c(NC(=O)NS(=O)(=O)c3cc(C(C)(C)O)co3)c1-c1ccnc(OC3CCN(C)CC3)c1)CCC2
InChIKey: CIOVWOZSBGRSFJ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as reduction in IL-1beta production
Measurement: IC50 <= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 568.7, ALogP 4.35, HBA 8, HBD 3, PSA 134, QED 0.38
Compound (SMILES): Nc1nc(=O)n(-c2cccc(CN[C@H]3CCC[C@H](Nc4ccc5[nH]ncc5c4)C3)c2)cc1F
InChIKey: NRYOEFJILISCEA-ROUUACIJSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) by HTRF assay
Measurement: IC50 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.52, ALogP 3.34, HBA 7, HBD 4, PSA 113.65, QED 0.36
Compound (SMILES): O=C(NCc1cn2ccc(CNCC3CC3)cc2n1)c1cc(=O)n2ccccc2n1
InChIKey: NBEXGQGHIKWOCB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 402.46, ALogP 1.77, HBA 7, HBD 2, PSA 92.8, QED 0.49
Compound (SMILES): Nc1nc(NCCc2ccc(O)cc2)nc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: OQHSBVMLIHPRJH-OWDMVUQNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of CGS2168 from recombinant human A2AAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by liquid scintillation counter analysis
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.51, ALogP 2, HBA 11, HBD 5, PSA 155.48, QED 0.29
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)nc2)[C@H](C)C1
InChIKey: XUEXROABNBPOBJ-UKRRQHHQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 412.93, ALogP 3.44, HBA 5, HBD 3, PSA 85.94, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3)c(Cl)c2)cc1
InChIKey: ZRYUXZLTPLLLET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled SRC1 coactivator peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: XC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 448.37, ALogP 5.64, HBA 3, HBD 1, PSA 63.24, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccc(Sc2ncnc3sccc23)cc1
InChIKey: MGZZZIDCBXYIMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.44, ALogP 3.25, HBA 6, HBD 0, PSA 59.92, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(C)cc2)CC1
InChIKey: DBFMZFWPENBAGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.63, ALogP 4.68, HBA 4, HBD 2, PSA 56.84, QED 0.44
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: QHTACIWAVMMMTK-PTQPNLJOSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1791.03
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: RRSBZQSCGLCAMN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 stably expressed in CHO cells assessed as intracellular calcium flux by FLIPR assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 350.31, ALogP 5.09, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): C[N+]12CCc3cc(O)c(O)cc3C1Cc1cc3c(cc12)OCO3
InChIKey: BGSWKBFUVPSJDF-UHFFFAOYSA-O
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 60 mins by absorbance based analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 312.35, ALogP 2.62, HBA 4, HBD 2, PSA 58.92, QED 0.58
Compound (SMILES): CCOc1ccn(-c2ccc(C(F)(F)F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: FFIAWULPTPJION-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 17.32 nM (pChEMBL 7.760000228881836)
Descriptors: MW 745.76, ALogP 7.94, HBA 10, HBD 1, PSA 107.81, QED 0.14
Compound (SMILES): N#Cc1ccc(/C(=C\CCc2ccc(F)cc2)C2C=NC=N2)cc1
InChIKey: GYSYDXDKNSJGSI-QBROUFQSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 190.11 nM (pChEMBL 6.71999979019165)
Descriptors: MW 317.37, ALogP 4.19, HBA 3, HBD 0, PSA 48.51, QED 0.82
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CO)o3)[C@H]2SC1
InChIKey: FEXGVZKBBHHINZ-QMTHXVAHSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.35, ALogP 0.31, HBA 6, HBD 3, PSA 120.08, QED 0.65
Compound (SMILES): COc1cc(O)c2c(c1)C[C@@H]1c3c(cc4c(c3-2)OCO4)CC[N@+]1(C)[O-]
InChIKey: DOVWONXHNKLPLU-XCLFUZPHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 (unknown origin) aggregation incubated for 24 hrs by ThT assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.36, ALogP 2.89, HBA 5, HBD 1, PSA 70.98, QED 0.64
Compound (SMILES): CC[C@H](C)Nc1cc(Nc2ccnc(-c3cnn(S(=O)(=O)C4CC4)c3)n2)ncc1C(=O)N1CC(C(C)(C)O)C1
InChIKey: WMMYEEZXHZQCLA-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR Del19/T790M/C797S mutant (unknown origin) phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 554.68, ALogP 2.87, HBA 11, HBD 3, PSA 155.23, QED 0.34
Compound (SMILES): CC(C)NC(=O)N(C)c1cnc2ccc(-c3ccc(OCCN(C)C)nc3)cc2n1
InChIKey: YORJZHNXLXVDJF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.51, ALogP 3.19, HBA 6, HBD 1, PSA 83.48, QED 0.65