lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[n+]1nn(-c2ccc(-c3nc(CCc4ccc(Oc5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)cc1CCCCN.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: HVIRQZUYGXDGBF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 714.92, ALogP 6.75, HBA 8, HBD 2, PSA 111.41, QED 0.08
Compound (SMILES): Cc1cc(-c2cnn(C)c2)cc([C@@H]2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1
InChIKey: LNMSTPSCCSYARO-OAHLLOKOSA-N
Target: Lysine-specific demethylase 5C (SINGLE PROTEIN), Homo sapiens
UniProt: P41229
Assay: Inhibition of KDM5C (unknown origin ) by Alphascreen assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.48, ALogP 3.27, HBA 5, HBD 1, PSA 79.7, QED 0.76
Compound (SMILES): Cc1ccn([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: XTXHHEDBLSWDEI-MICWEPACSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.96, ALogP 2.49, HBA 9, HBD 2, PSA 119.36, QED 0.41
Compound (SMILES): CNC(=O)NC(=N)NCC(=O)Nc1ccccc1.O=C(O)C(F)(F)F
InChIKey: YWLIFBXIMXDDON-UHFFFAOYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B using MU-(GlcNAc)2 as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.27, ALogP 0.08, HBA 3, HBD 5, PSA 106.11, QED 0.39
Compound (SMILES): c1csc(-c2csc(Nc3ccc(N4CCOCC4)cc3)n2)n1
InChIKey: UCHPDMNQQMHEDL-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 993.6 nM (pChEMBL 6)
Descriptors: MW 344.47, ALogP 3.85, HBA 7, HBD 1, PSA 50.28, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)c1
InChIKey: UOLDIQBSZNEWTE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 519.41, ALogP 5.13, HBA 8, HBD 2, PSA 131.3, QED 0.33
Compound (SMILES): O=S(=O)(Nc1ccc(Br)cc1-c1nnn[nH]1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: YUGDYIBOOBDLTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as inhibition constant by HRP-coupled assay
Measurement: Ki = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 490.77, ALogP 4.75, HBA 5, HBD 2, PSA 100.63, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCCN2CCOCC2)ccn1
InChIKey: ZOEPKGAWYBURFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 413.48, ALogP 2.03, HBA 7, HBD 2, PSA 105.68, QED 0.68
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(O)cc2)CC1
InChIKey: BGTWBUGCUCWIOQ-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.36, ALogP 2.42, HBA 3, HBD 1, PSA 43.78, QED 0.95
Compound (SMILES): Cc1ccnc2c(S(=O)(=O)Nc3ccccc3C#Cc3ccc(C(=O)O)nc3)cccc12
InChIKey: KEYTVFBKDMLYPC-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): Cc1cn(-c2ccc(C(F)(F)F)nc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: MVNGCPNFVZJQQK-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 423.42, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.7
Compound (SMILES): CN(C)CC1CN(C(=O)CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: BTTDVYVTDTUALJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 450.5, ALogP 3.64, HBA 4, HBD 2, PSA 64.01, QED 0.71
Compound (SMILES): COc1cc(O)c2c(=O)cc(-c3ccc(N4CCN(C)CC4)cc3)oc2c1N1CCNCC1
InChIKey: FXIMIJCGTDGDFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 450.54, ALogP 2.34, HBA 8, HBD 2, PSA 81.42, QED 0.63
Compound (SMILES): Cc1c(C(=O)N[C@H](C(=O)O)C(C)(C)C)nn(-c2ccc(Cl)cc2)c1-n1cccc1
InChIKey: JKIYRMFFGIDJKG-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 4613 nM (pChEMBL 5.340000152587891)
Descriptors: MW 414.89, ALogP 3.85, HBA 5, HBD 2, PSA 89.15, QED 0.66
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: VBANCRTXJIGHRY-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 8.24 nM (pChEMBL 8.079999923706055)
Descriptors: MW 485.4, ALogP 1.18, HBA 7, HBD 4, PSA 158.74, QED 0.35
Compound (SMILES): Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2C)n1
InChIKey: WXODWEUHUBMNAU-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO cells at -80 mV holding voltage by automated QPatch electrophysiological assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 519.48, ALogP 3.88, HBA 8, HBD 0, PSA 80.04, QED 0.49
Compound (SMILES): O=C1CC2Cc3ccsc3C2=NN1CCCCCN1CCN(Cc2cccc3c2ccn3S(=O)(=O)c2ccccc2)CC1
InChIKey: AVIFTUQCMKTSNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 615.83, ALogP 5.04, HBA 8, HBD 0, PSA 78.22, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc3c(-c4ccc(C(=O)O)cc4)cccc32)cc1
InChIKey: QKMKERVSIZTMFP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at FXR-LBD-GST (unknown origin) in presence of GW4064
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 5.69, HBA 3, HBD 1, PSA 55.12, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2ccc(C(=O)O)cc2)c2ncccc12
InChIKey: MENPFOQPGOROOE-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of radioactive lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 458.5, ALogP 4.14, HBA 5, HBD 2, PSA 105.59, QED 0.44
Compound (SMILES): COc1ccc(CO[C@H]2CCCN(Cc3ccc(C)cc3)C2)cc1F
InChIKey: BXHPZOSDEOGGRA-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 343.44, ALogP 4.32, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5[nH]ncc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: APRMCKQFBKENDU-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 512.02, ALogP 5.59, HBA 5, HBD 2, PSA 95.49, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(CC#N)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: IRIKLLIKMPLYCS-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: CDK6/Cyclin D1 Mobility Shift Assay: The purpose of the CDK6/Cyclin D1 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK6/Cyclin D1 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% Tween 20 (TW-20), 3 μM 5-FAM-Dyrktide, 3 nM (active sites) CDK6/Cyclin D1 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK6/CyclinD1 (LJIC-2003A2/1865) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 430.53, ALogP 1.81, HBA 8, HBD 1, PSA 120.98, QED 0.77
Compound (SMILES): O=c1c2cncn2c2ccccc2n1Cc1cnccn1
InChIKey: BWJUKAMRQIJDQU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 277.29, ALogP 1.49, HBA 6, HBD 0, PSA 65.08, QED 0.56
Compound (SMILES): CC(N)C(=O)NC1CSCc2cc3cc(c2)CSCC(C(=O)NC(C)C(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CSC3)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC1=O
InChIKey: KECRAMBCZUQJGL-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using H-d-VLK-AM as substrate assessed as inhibition constant by fluorescence plate reader analysis
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1298.63
Compound (SMILES): Cc1coc2c1C(=O)c1c3c-2ccc2c3c(n1Cc1ccccc1)C(=O)CC2(C)C
InChIKey: SHCADHKWQWUKKA-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha (unknown origin) by ELISA assay
Measurement: IC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.46, ALogP 5.67, HBA 4, HBD 0, PSA 52.21, QED 0.39
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1
InChIKey: OHEGXLHHVQRNFA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 382.82, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1)c1cc(C(=O)Nc2ccccc2)c(Cl)cc1F
InChIKey: OLIJOFVQLRGRAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at human PPARgamma in human RT112/84 transfected with NLuc-fused FABP4 assessed as reduction in PPARgamma transactivation incubated for 6 to 18 hrs by Nano-Glo luciferase assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 382.82, ALogP 4.66, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3c(-c4cncn5cccc45)ccnc32)cc1
InChIKey: ZPSJYNRBQSWYJB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 329.34, ALogP 3.87, HBA 5, HBD 0, PSA 48.01, QED 0.49
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1S(C)(=O)=O
InChIKey: QPHDBPFTYIFBJZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) assessed as inhibition constant by competition radioligand binding assay
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 295.36, ALogP 2.49, HBA 4, HBD 1, PSA 76.37, QED 0.92
Compound (SMILES): Cc1cc2c(c(C)c1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[C@@H](C)[C@H]2O
InChIKey: VKDMMOFAMUXTQZ-VLRRDGGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 396.44, ALogP -0.47, HBA 8, HBD 5, PSA 136.68, QED 0.45
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4cccnc4)cs3)cs2)c1
InChIKey: VVOLLBMZSTWAHY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 30.31 nM (pChEMBL 7.519999980926514)
Descriptors: MW 354.44, ALogP 5.21, HBA 6, HBD 1, PSA 50.7, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)cc1
InChIKey: RKWKPORPODXCMU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GST tagged GSK-3alpha (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 372.43, ALogP 4.05, HBA 4, HBD 2, PSA 83.98, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@]1(C2)[C@H](c2ccccc2OC)[C@H](Cc2c[nH]c3ccccc23)NC12C(=O)Nc1ccccc12
InChIKey: LTTDIGGNYFTEAC-ZFNBISBQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 599.69, ALogP 5.76, HBA 6, HBD 3, PSA 101.68, QED 0.23
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1CCCN(c2ccc(N3CCCCC3)cc2)C1=O
InChIKey: NWOOUSUSUVULHW-OAQYLSRUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: cAMP Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays. A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 1.7 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 flurorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm.
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 460.5, ALogP 5.01, HBA 3, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CC[C@@H]1CN2CCc3c([nH]c4cccc(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)c34)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: PRYHOGCYPICMAJ-IRERNMKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125]IBNtxA from mouse KOR stably expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 1274.3 nM (pChEMBL 5.889999866485596)
Descriptors: MW 560.6, ALogP 1.09, HBA 10, HBD 5, PSA 171.01, QED 0.19
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(=O)CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: IIUMLDLNPGCAPX-GGCSJQPYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to GST-tagged human SOS1 (564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as ternary complex formation by measuring dissociation constant incubated for 15 mins in the presence of 6His tagged human VCB by fluorescence polarization-based displacement assay
Measurement: Kd = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1028.26
Compound (SMILES): Cc1ccc(-c2nnc(/N=C3\NC(=O)CS3)s2)cc1
InChIKey: FWQXRJHYTOLKIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 290.37, ALogP 2.36, HBA 6, HBD 1, PSA 67.24, QED 0.92
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(N(C)C)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LCXNQBFCGJXLDR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.54, ALogP 4.21, HBA 7, HBD 1, PSA 81.51, QED 0.62
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OC(=O)c5cccnc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: HTNUHMZETOXFDL-FAQAHJPFSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q14973
Assay: Binding affinity to NTCP (unknown origin) assessed as inhibition constant
Measurement: Ki = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc3cnccc3cc2C#N)cc1
InChIKey: HAWRYOGFNKHPCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of human PIP4K2A in human THP-1 cells assessed as increase in Akt phosphorylation at Ser473 residue incubated for 2 hrs by HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.41, ALogP 5.23, HBA 4, HBD 0, PSA 58.8, QED 0.5
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: DDSNVSFUIHQPOI-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 419.53, ALogP 5.02, HBA 4, HBD 1, PSA 48.05, QED 0.44
Compound (SMILES): Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[NaH]
InChIKey: QMTHZTQFLVXPBR-BUFQOAPZSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of SENP2 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 327.37, ALogP 4.08, HBA 5, HBD 2, PSA 105.11, QED 0.43
Compound (SMILES): O=C1CS/C(=N/c2nnc(-c3ccc(O)cc3)s2)N1
InChIKey: XOHUYOSNBOXONN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 292.35, ALogP 1.76, HBA 7, HBD 2, PSA 87.47, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccccc3)CC2c2ccc3c(c2)COO3)cc1
InChIKey: DERVQWRXKPSYPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 449.49, ALogP 3.15, HBA 6, HBD 1, PSA 111.29, QED 0.62
Compound (SMILES): Cc1ccc(/C(=N\O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: JCLAINPBCVYCMR-CZIZESTLSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 374.47, ALogP 1.6, HBA 5, HBD 2, PSA 99.23, QED 0.37
Compound (SMILES): COc1ccc(NCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: HWDZHFHEYVMTKZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 340.47, ALogP 4.03, HBA 4, HBD 1, PSA 33.73, QED 0.83
Compound (SMILES): COc1c(B(O)O)cccc1-c1ccc2c(ccc3[nH]ncc32)n1
InChIKey: GSOQMEARYDGDSU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 319.13
Compound (SMILES): CCOC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: IRHYVDDJDDMRKD-MAUXMWESSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 447.92, ALogP 1.93, HBA 9, HBD 3, PSA 122.39, QED 0.43
Compound (SMILES): [11CH3]n1cc(CCNCc2ccc(/C=C/C(=O)NO)cc2)c2ccccc21
InChIKey: AEDUBEGTPWKDCX-UQCBPKKGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 349.43, ALogP 3.03, HBA 4, HBD 3, PSA 66.29, QED 0.27
Compound (SMILES): CC1=CC(C)=[N+]2C1=C(c1ccc(OCCn3cc(CCOCCOc4cc(C(=O)O)nc5c(C)c6nc(C(=O)O)cc(O)c6cc45)nn3)cc1)c1nc(C)cn1[B-]2(F)F
InChIKey: VOUATRAEWHCYOH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR-35 in human HT-29 cells assessed as desensitization of zaprinast induced DMR response incubated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 806.59
Compound (SMILES): CC(O)(CCCc1ccc(F)cc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DSLAFZCEXGDWJA-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.5, ALogP 4.92, HBA 3, HBD 2, PSA 60.77, QED 0.6
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(NC(=O)c4ccccc4)c3c2)Cn2nnnc2N1C
InChIKey: HUJXIGJIEWAMNK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 429.44, ALogP 2.16, HBA 8, HBD 3, PSA 133.72, QED 0.45
Compound (SMILES): C[C@@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: NDRFFOKFYGUOKD-CYBMUJFWSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 586.44, ALogP 2.77, HBA 10, HBD 3, PSA 157.6, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(/C(=N/O)c3ccncc3)CC2)cc1
InChIKey: OKWAUYUTKHCUHK-KNTRCKAVSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.43, ALogP 0.69, HBA 6, HBD 2, PSA 112.12, QED 0.36
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCC[n+]3ccccc3)ccc12
InChIKey: UBKOBTQJOXUDNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.89, ALogP 5.26, HBA 3, HBD 0, PSA 43.32, QED 0.31
Compound (SMILES): O=C(Cc1ccc(-n2cnc3cc(-c4ccsc4)ccc32)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: UUOLCUOQNSRILY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET V804M mutant (unknown origin) by invitro kinase assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 477.51, ALogP 6.95, HBA 4, HBD 1, PSA 46.92, QED 0.3
Compound (SMILES): CCOCc1cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2n(C2CCCC2)c1=O
InChIKey: IEJYZRBPCUHCNN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) assessed as reduction in substrate peptide phosphorylation using DYRKtide peptide as substrate preincubated for 12 mins followed by ATP addition and measured for 45 mins by mobility shift assay
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 449.58, ALogP 2.28, HBA 8, HBD 1, PSA 106.42, QED 0.69
Compound (SMILES): COc1ccc(Nc2ncnc3c2ccn3-c2cccc(N)c2)cc1
InChIKey: CZNNGBSSZNVHIF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.38, ALogP 3.75, HBA 6, HBD 2, PSA 77.99, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)NCCCCCO)cc4)nn23)cc1
InChIKey: UUUBVRVITMLFJU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 57.75 nM (pChEMBL 7.239999771118164)
Descriptors: MW 431.52, ALogP 3.89, HBA 7, HBD 2, PSA 103.31, QED 0.41
Compound (SMILES): Cc1ccc(CS(=O)(=O)NC(=O)C2(C)CCN(c3nc4c(cc3C#N)C(=O)OC4)CC2)cc1
InChIKey: UDMPNYKEHCRGIV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate preincubated for 10 mins followed by NADPH addition and measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 468.54, ALogP 2.18, HBA 8, HBD 1, PSA 129.46, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: LCVDJDFGKZCWIL-LBCGAXKZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: O35659
Assay: Agonist activity at mouse GLP-1R expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 4148.59
Compound (SMILES): Cc1nc2c(s1)C(=O)C=C(NCCN(C)C)C2=O
InChIKey: MTUYOFGUEXWKLC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of recombinant CDC25B (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 265.34, ALogP 0.87, HBA 6, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CC(C)(O)c1cccc(-n2c3nc(Nc4ccc(N5CCN(CCO)CC5)cc4)ncc3c(=O)n2C2C=CCCC2)n1
InChIKey: YSDIMXIZMBRTHQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 570.7, ALogP 3.34, HBA 11, HBD 3, PSA 124.57, QED 0.27
Compound (SMILES): NC[C@@H](C1CCCCC1)N1CCc2c(-c3cccnc3)csc2C1=O
InChIKey: OFWAGEYNGXQUPC-SFHVURJKSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 250 uM NAD+ by radiometric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 355.51, ALogP 3.72, HBA 4, HBD 1, PSA 59.22, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)cc1F)N[C@@H]1CCN(c2ccc(-c3cnn(C(F)F)c3)c(F)c2F)C1=O
InChIKey: JMRGOUYTUNLKKY-OAHLLOKOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.83, ALogP 4.94, HBA 4, HBD 2, PSA 79.26, QED 0.49
Compound (SMILES): Cc1cn(-c2cccc(F)c2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12
InChIKey: SDTKWQXAMOIFHH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q56A07
Assay: Inhibition of mouse Nav1.7/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 364.37, ALogP 2.91, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1cc(Nc2nc(-c3nc(-c4cccc(F)c4)cs3)cs2)cc(OC)c1
InChIKey: ITMFWOLOINVRKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 819.68 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.5, ALogP 5.83, HBA 7, HBD 1, PSA 56.27, QED 0.43
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(C(=O)c5ccccc5)CC4)c3)n2)cn1
InChIKey: RQSNRGUMBXCABQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.04, HBA 6, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)O)CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC3=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N2
InChIKey: JANHCNHLQNQZQS-WZMYVTDBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Boc-VPR-MCA as substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 3346.91
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: SMDDFDIPQUPVHJ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of human ALKBH3 expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 374.3, ALogP 1.92, HBA 5, HBD 2, PSA 113.43, QED 0.85
Compound (SMILES): COc1ccc(-c2cc3cc4c(=O)c(/C=N/Nc5ccc(C(F)(F)F)cc5)coc4cc3o2)cc1
InChIKey: JJXYJVCUHXNVFT-VVEOGCPPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.43, ALogP 6.68, HBA 6, HBD 1, PSA 76.97, QED 0.23
Compound (SMILES): COc1nc2ccccc2cc1-c1nc2c(cnn2-c2ccc(Br)cc2)c(=O)[nH]1
InChIKey: VEWWTIYTUWYUOJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 448.28, ALogP 4.1, HBA 6, HBD 1, PSA 85.69, QED 0.45
Compound (SMILES): Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCN)CC3)n2)c1
InChIKey: MBTPASBIFTUPRT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38 alpha (unknown origin) assessed as dissociation constant by DiscoverX kinomescan method
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 536.6, ALogP 6.03, HBA 7, HBD 1, PSA 82.09, QED 0.31
Compound (SMILES): Cn1c(=O)n(C)c2ccc3ccc4ccc1c2c43
InChIKey: FMSQVMMNJBNNML-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) preincubated for 10 mins followed by ATP addition and measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 236.27, ALogP 2.62, HBA 3, HBD 0, PSA 26.93, QED 0.46
Compound (SMILES): CC(C)c1ccncc1NC(=O)c1ccnc(NC(=O)C2CC2)c1
InChIKey: XUIWEDDWEZQAGX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of tau phosphorylation (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.38, ALogP 3.2, HBA 4, HBD 2, PSA 83.98, QED 0.88
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-n2cccc2Cl)c1C)C(C)(C)C
InChIKey: RKLAEMXTWHARJO-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 4387 nM (pChEMBL 5.360000133514404)
Descriptors: MW 497.81, ALogP 5.25, HBA 6, HBD 1, PSA 78.15, QED 0.49
Compound (SMILES): CNC(=O)NC(=N)NCCCCCCCCN1CCCc2cc(F)ccc2COc2ccccc2CNC(=N)NC1=O
InChIKey: KRNQPJZUXBXKDN-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human CHIT1 using 4-methylumbelliferyl-beta-D-N,N',N''-triacetylchitotriose as substrate assessed as substrate hydrolysis by measuring inhibition constant preincubated with compound for 20 mins and measured immediately after substrate addition by fluorescence based assay relative to control
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 582.73, ALogP 4.18, HBA 5, HBD 7, PSA 154.46, QED 0.13
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(N4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: XMRMYIYEEWALOZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP by ethidium bromide staining based analysis
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 455.32, ALogP 4.03, HBA 6, HBD 3, PSA 107.55, QED 0.55
Compound (SMILES): CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=N/Nc1ccc(C(=O)O)cc1
InChIKey: QELSPHYYOJNMBS-HMMYKYKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown origin) by colorimetric assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 401.4, ALogP 1.22, HBA 7, HBD 3, PSA 154.52, QED 0.64
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn([C@H]4CC[C@H](O)CC4)c3)c2n1
InChIKey: GKEASMTXYHOIFG-NYKLAOPUSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human wild type FGFR1 (399 to 820 residues) using biotin-EQEDEPEGDYFEWLE-amide as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 422.49, ALogP 1.5, HBA 8, HBD 2, PSA 116.06, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC[C@@H](O)c5ccccc5)c4)cc23)cc1
InChIKey: VSTRBHWJZOVRDC-HHHXNRCGSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 518.58, ALogP 5.15, HBA 6, HBD 5, PSA 132.03, QED 0.17
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Br)c(Nc4ccc5[nH]c(Cc6cccc(F)c6)cc5c4)n3)cc2)CC1
InChIKey: WGYUCQBGAJNBHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 586.51, ALogP 6.69, HBA 6, HBD 3, PSA 72.11, QED 0.2
Compound (SMILES): COc1cccc(C2(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2CN(C)C)c1
InChIKey: WARRABFLPBUADK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 421.54, ALogP 3.02, HBA 4, HBD 2, PSA 68.8, QED 0.64
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(C(=O)OC(C)C)c(-c2cn(C(C)=O)c3ccccc23)n1
InChIKey: WARNUQMBQKGCIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/C797S mutant (unknown origin) using TK-substrate preincubated with enzyme for 30 mins followed by substrate and ATP addition for 20 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.69, ALogP 5.61, HBA 10, HBD 1, PSA 101.82, QED 0.27
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCC(C)C)c2C)c1
InChIKey: SCIFKNPYAZAVFV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 480.61, ALogP 5.57, HBA 7, HBD 1, PSA 87.5, QED 0.43
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCCCCNc3c4c(nc5ccccc35)CCCC4)[C@H](O)[C@H]2O1
InChIKey: OYIWCOZWLUTAQH-GEIIOTBESA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BuChE
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 539.76, ALogP 5.86, HBA 7, HBD 3, PSA 84.87, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2cnc3sc(-c4ccc(C(=O)N5CCCC5)cc4)nn23)cc1
InChIKey: CHQYMHAUSYCZKU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins using CREB as substrate in presence of ATP by LANCE Ultra kinase assay
Measurement: IC50 = 20.83 nM (pChEMBL 7.679999828338623)
Descriptors: MW 399.48, ALogP 4.23, HBA 6, HBD 0, PSA 74.29, QED 0.52
Compound (SMILES): COc1cc(F)c(CNC(=O)c2sc3nnc(C)c(C)c3c2N)c(F)c1
InChIKey: ZTSYSZUBBMDQLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulator activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 in presence of EC20 concentration of acetylcholine by calcium mobilization assay
Measurement: EC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 378.4, ALogP 3.11, HBA 6, HBD 2, PSA 90.13, QED 0.73
Compound (SMILES): Cc1cc(NC(=O)CN2CCC3(CCCN3Cc3ccc(F)c(F)c3)C2)ccc1F
InChIKey: GTHHJVJOWMXRBS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 417.48, ALogP 4.09, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIKey: HOTVJDXEJLACLN-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of human ALKBH2 (56 to 258 residues) expressed in Escherichia coli BL21 (DE3) Rosetta cells
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 374.3, ALogP 1.92, HBA 5, HBD 2, PSA 113.43, QED 0.85
Compound (SMILES): CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)cc32)cc1
InChIKey: DPKKDKAWIWPGOV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 2437 nM (pChEMBL 5.610000133514404)
Descriptors: MW 469.55, ALogP 3.23, HBA 8, HBD 2, PSA 95.39, QED 0.46