lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)c(F)c(N2Cc3cnc4[nH]ccc4c3N(C3CC3)C2=O)c1F
InChIKey: JWUXGIIIVVMXNV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Enzymatic Assay: The inhibitor potency of the exemplified compounds was measured in an enzyme assay that measures peptide phosphorylation using FRET measurements to detect product formation. Inhibitors were serially diluted in DMSO and a volume of 0.5 μL was transferred to the wells of a 384-well plate. For FGFR3, a 10 μL volume of FGFR3 enzyme (Millipore) diluted in assay buffer (50 mM HEPES, 10 mM MgCl2, 1 mM EGTA, 0.01% Tween-20, 5 mM DTT, pH 7.5) was added to the plate and pre-incubated for 5-10 minutes. Appropriate controls (enzyme blank and enzyme with no inhibitor) were included on the plate. The assay was initiated by the addition of a 10 μL solution containing biotinylated EQEDEPEGDYFEWLE peptide substrate (SEQ ID NO: 1) and ATP (final concentrations of 500 nM and 140 μM respectively) in assay buffer to the wells. The plate was incubated at 25° C. for 1 hr. The reactions were ended with the addition of 10 μL/well of quench solution (50 mM Tris, 150 mM NaCl, 0.5 mg/mL BSA, pH 7.8; 30 mM EDTA with Perkin Elmer Lance Reagents at 3.75 nM Eu-antibody PY20 and 180 nM APC-Streptavidin). The plate was allowed to equilibrate for 1 hr before scanning the wells on a PheraStar plate reader (BMG Labtech).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 400.39, ALogP 3.97, HBA 4, HBD 1, PSA 70.69, QED 0.72
Compound (SMILES): CN(C)c1nccn2c(-c3ccc4[nH]ncc4c3)c(-c3ccc(F)cc3)nc12
InChIKey: NCBFUZBLGICAPK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/ cyclinA using histone H1 as substrate in presence of ATP measured after 30 mins by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.41, ALogP 4.14, HBA 5, HBD 1, PSA 62.11, QED 0.52
Compound (SMILES): Cc1c(Br)cn(Cc2ccccc2Cl)c(=O)c1NC(=O)C1CCCCCC1
InChIKey: FEEHAAWRVUWEHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Positive allosteric modulator activity at human CB2R expressed in CHO-K1 cell membrane assessed as CP55940 EC50 for [35S]GTPgammaS binding at 1 nM measured after 90 mins by liquid scintillation counting analysis (Rvb = 1.9 nM)
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 451.79, ALogP 5.53, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4ccc(-n5ccccc5=O)cc4)CC3)c2c1
InChIKey: XIZAWYVOUZWGDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Rat Synaptosome Binding Assay: The synaptosomes (150 μg) prepared from a rat brain were incubated at 37° C. for 15 minutes with 0.1 μCi [3H]5-HT in the absence or presence of the test compound or the reference compound in a buffer solution containing 106.2 mM NaCl, 4.5 mM KCl, 2.25 mM MgSO4, 1.08 mM NaH2PO4, 22.5 mM NaHCO3, 9.9 mM glucose, 9 μM EGTA and 45 μM ascorbic acid (pH 7.4).The basal control activity was determined by incubating the same mixture at 4° C. for 15 minutes in the presence of 10 μM imipramine to block the uptake of 5-HT, which was taken as the standard reference compound and tested in each experiment at several concentrations to obtain an inhibition curve.Following the incubation, the samples were filtered rapidly under vacuum through glass fiber filters (GF/B, Packard) and rinsed twice with an ice-cold incubation buffer using a 96-sample cell harvester (Unifilter, Packard) to eliminate free [3H]5-HT. The filters were dried and the retained radioactivity was measured in a scintillation counter (Topcount, Packard) using a scintillation cocktail (Microscint 0, Packard). The experimental results were expressed as a percent inhibition of the control uptake of [3H]5-HT.Data AnalysisInhibition of serotonin transporter in rat synaptosome was measured by the concentrations of [3H]5-HT. The test compounds were required to be tested at least twice in the case of the concentration thereof being greater than 6 log, and the obtained data were subjected to a nonlinear regression analysis via a curve of Hill equation, to obtain IC50 value.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 423.52, ALogP 3.56, HBA 5, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-ITGKQZKFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): CNC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KITJFQIVUFPUPD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 539.45, ALogP 3.24, HBA 5, HBD 3, PSA 115.81, QED 0.52
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: IYQUNXKMHBCFKI-ATJXCDBQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 32633 nM (pChEMBL 4.489999771118164)
Descriptors: MW 394.45, ALogP 3.67, HBA 5, HBD 2, PSA 95.83, QED 0.47
Compound (SMILES): C#CCCCn1c(C)c(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: YPGCDLOIVFNBEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.51, ALogP 5.72, HBA 2, HBD 0, PSA 22, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: QXFDNMNTISNJLZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2 subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05198
Assay: Inhibition of eIF2alpha (unknown origin) assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.5, ALogP 3.96, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DTTGSVXOYVUHMI-MCQAWPFDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1585.84
Compound (SMILES): COc1cccc(OC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: XOGDEDICIPFRQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): Clc1ccc(-c2nnc(SSc3nnc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1
InChIKey: XECPKDVLOKQQQZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 326.46 nM (pChEMBL 6.489999771118164)
Descriptors: MW 421.34, ALogP 5.36, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): CCc1cccc(C)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: YTRJFPWTHDGCOC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 573.16, ALogP 6.62, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CCCNC(=O)c1oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc2c1C
InChIKey: WGKIMVDWIXCGER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 395.85, ALogP 4.62, HBA 6, HBD 2, PSA 92.94, QED 0.48
Compound (SMILES): CC(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: FMNAWYZSFUYYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB assessed as reduction in PSA level incubated for 3 days
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.37, ALogP 4.94, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: FVEDUHGRGULQLT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.34, ALogP 5.94, HBA 5, HBD 2, PSA 90.8, QED 0.39
Compound (SMILES): CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIKey: SNKVTLINZXZOGT-BHNHJVBGSA-N
Target: Folate receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P14207
Assay: Displacement of [3H]-folic acid from FRbeta (unknown origin) expressed in mouse RAW264.7 cells after 1 hr
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1650.68
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2CN1Cc1cccc(F)c1F
InChIKey: CGLJKJPXQBOLMC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal GST-tagged human TRKB (456 to 822 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 40 mins by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
InChIKey: YBMKGRHRGCAQDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 > 9800 nM (pChEMBL 5.008999824523926)
Descriptors: MW 402.48, ALogP 1.27, HBA 8, HBD 3, PSA 136.02, QED 0.56
Compound (SMILES): Cc1cc(C#N)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)c1
InChIKey: UFMYVRMPQBBIOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as EC80 S1P-induced calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 337.17, ALogP 3.11, HBA 5, HBD 3, PSA 102.73, QED 0.59
Compound (SMILES): CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BJUUXADEGFYYEW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 1 hr by TR-FRET assay
Measurement: EC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 497.94, ALogP 4.6, HBA 8, HBD 2, PSA 119.7, QED 0.34
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: SKKNZYMYHBMECJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 537.61, ALogP 5.75, HBA 6, HBD 2, PSA 105.69, QED 0.28
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: JJAYZXFBENXPTI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells with holding potential -80 mV incubated for 5 mins by patch-clamp assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 415.52, ALogP 4.98, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCC(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NUBALPORKWVGET-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.05, ALogP 5.53, HBA 6, HBD 2, PSA 101.29, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: RWCUDVUGGLBTRF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 623.84, ALogP 5.83, HBA 7, HBD 1, PSA 96.02, QED 0.29
Compound (SMILES): COC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: JKPFRMMLDXKLSX-OVVCESAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in 5-LOX product formation preincubated for 10 mins before addition of AA and A23187 and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 442.64, ALogP 7.22, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(C1CCCCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: SSDMWDCIGGCLQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 478.55, ALogP 3.8, HBA 7, HBD 3, PSA 114.45, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(NC(=O)CCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: VHKPWKUJIHDGJJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 533.61, ALogP 5.66, HBA 8, HBD 4, PSA 134.06, QED 0.11
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cc4ccccc4s3)nn2-c2ccccc2)cc1
InChIKey: OWYVFAYACGNDLE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 441.52, ALogP 4.88, HBA 7, HBD 3, PSA 92.07, QED 0.26
Compound (SMILES): C[C@@H](O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XTDAYXIUIHCDSJ-MGCNMGEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 585.51, ALogP 5.01, HBA 4, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(CCc2c[nH]c3ccccc23)n1
InChIKey: ZPHSDFDMYLNDFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 15417 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: YOKHLVWWBFXTHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): C[C@@]1(c2cc(C(=O)Nc3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: CWUAHLMMBWNMDR-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): CC(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: SZAAIHXYGRZQJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 466.45, ALogP 5.59, HBA 6, HBD 1, PSA 105.7, QED 0.41
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)cc1
InChIKey: NAKRFJOZPXSONL-IMRRCPQVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver CatL assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 599.73, ALogP 5.27, HBA 5, HBD 2, PSA 105.23, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: KYOLGTXROYOPQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 2.3, HBA 4, HBD 1, PSA 80.31, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCCCC4)n3)nn2)cc1
InChIKey: RPCZMUXPBRHJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 415.48, ALogP 1.27, HBA 9, HBD 1, PSA 129.12, QED 0.64
Compound (SMILES): COc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1OC
InChIKey: MXCHZZBIUUARTL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 3322 nM (pChEMBL 5.480000019073486)
Descriptors: MW 466.56, ALogP 4.06, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): C#CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NDUFZCIDKWZPNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 245.66, ALogP 1.74, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC
InChIKey: MIADELGCYXNHNP-VYQUXUJXSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Inhibition of human ASAH2 stably over expressed in human A-375 cell lysate using RBM14C24 fluorogenic substrate measured at pH 7.5 by fluorescence spectrophotometry
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.69, ALogP 5.85, HBA 3, HBD 4, PSA 81.59, QED 0.14
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1
InChIKey: AJZXHEFXUYIUBV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.52, ALogP 5.53, HBA 8, HBD 0, PSA 132.96, QED 0.08
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: XBNNPPLRTCDVRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(CC(=O)O)c(=N)n2C)c1
InChIKey: BLDMYLHULXCMSS-UHFFFAOYSA-N
Target: 5'-3' exonuclease PLD4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96BZ4
Assay: Inhibition of PLD4 (unknown origin) using 3'-dT-MUP as substrate by fluorescence-based screening assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 368.4, ALogP 0.87, HBA 8, HBD 2, PSA 109.14, QED 0.71
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: JVBHIMQACIXDFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-A
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 375.46, ALogP 5.25, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): CNC(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
InChIKey: VDLDITKFYXQFSD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.45, ALogP 1.76, HBA 8, HBD 3, PSA 126.82, QED 0.42
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1Cl
InChIKey: CCEWALNRCMURQB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Displacement of (S)-N-(1-(2-[3H]-4-methoxyphenyl)propan-2-yl)-2-(2,3-dimethyl-7-oxothieno[2,3-d]pyridazin-6(7H)-yl)acetamide from human GPR139 expressed in CHO-TRex membranes incubated for 20 mins by scintillation counting assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): O=C(NO)c1ccc(CN2CCCCc3cc(-c4cc[nH]n4)ccc32)cc1
InChIKey: GHYMIQFEMWWEMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-GAK(Ac)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 362.43, ALogP 3.54, HBA 4, HBD 3, PSA 81.25, QED 0.49
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C/c1cccc(C)c1
InChIKey: KDMKSEDLZSIPGI-RQZCQDPDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd = 21570 nM (pChEMBL 4.670000076293945)
Descriptors: MW 308.35, ALogP 4.94, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): CN(C)c1ccc(C(=O)N(Cc2ccc(C(=O)NO)cc2)C(C)(C)C(=O)NCc2ccccc2)cc1
InChIKey: GNMMNZOLEVDAAD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human recombinant HDAC6 expressed in baculovirus infected Sf9 cells using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.59, ALogP 3.61, HBA 5, HBD 3, PSA 101.98, QED 0.32
Compound (SMILES): COc1cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)ccn1
InChIKey: ZLOVQLWPDDOBBX-WAIKUNEKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 567.05, ALogP 2.99, HBA 9, HBD 3, PSA 138.8, QED 0.36
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)NCCc2c[nH]c3ccc(Cl)cc23)ccc1O
InChIKey: OYIPLAHDKDNEPE-XVNBXDOJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 427.89, ALogP 3.02, HBA 4, HBD 4, PSA 103.45, QED 0.41
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cc([C@H](C)c2ccccc2)n1
InChIKey: VGUKTEKHFHLCSV-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-Thr tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.4, ALogP 2.49, HBA 3, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): Cc1c(OC[C@@H](C)COc2ccc(C(=O)O)c(Cl)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: QAMRUFJWWNIXOZ-AWEZNQCLSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 448.94, ALogP 5.77, HBA 5, HBD 2, PSA 93.06, QED 0.47
Compound (SMILES): Cc1ccc(-n2ncc3c2C=C2CCC[C@H]([C@@H](O)c4ccc(F)cc4)[C@@]2(C)C3)cc1
InChIKey: OKSBJDWRTWWCNM-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): COc1ccc(C)cc1-c1nc(C)c(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[nH]1
InChIKey: NLQQVCNZVHZKAD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.53, ALogP 4.83, HBA 4, HBD 1, PSA 72.05, QED 0.68
Compound (SMILES): CC(C)C(C(=O)NC1CCN(S(C)(=O)=O)CC1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: FQZOQFZJWVWQME-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO cells by cell based cAMP functional assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 499.61, ALogP 3.61, HBA 4, HBD 2, PSA 99.34, QED 0.54
Compound (SMILES): CCC(C)NC(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WFUIXHLNJVJPQY-BIKAOLTESA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of NSD2 (953 to 1240 residues) (unknown origin) using SAM as substrate in presence of nucleosome by AlphaScreen assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 437.5, ALogP -0.63, HBA 11, HBD 6, PSA 194.66, QED 0.28
Compound (SMILES): O=C(c1ccc(Sc2cccc(OC(F)(F)F)c2)cc1)C1CCN(C(=O)c2cc(O)ccc2F)CC1
InChIKey: XUIUHJOWKQIHBN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL assessed as dissociation constant using 4-NPA as substrate
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 519.52, ALogP 6.32, HBA 5, HBD 1, PSA 66.84, QED 0.31
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UAOJABQTKZYSHG-AIQXTLEGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP level incubated for 2 hr by alphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 802.72, ALogP 0.39, HBA 7, HBD 10, PSA 263.2, QED 0.03
Compound (SMILES): COCN(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: CXGKBNKHRCBMSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase K103N mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 468.47, ALogP 5.65, HBA 7, HBD 1, PSA 97.86, QED 0.35
Compound (SMILES): Cc1c(CCN2CC3(CCN(c4nccn5ccnc45)CC3)NC2=O)c(=O)oc2cc(OCC(C)c3ccccc3)ccc12
InChIKey: CCKUVBBQUSQHOB-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 592.7, ALogP 4.93, HBA 8, HBD 1, PSA 105.21, QED 0.25
Compound (SMILES): CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C2(C#N)CC2)n1
InChIKey: BQQPGJQMRMUCFZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 452.52, ALogP 2.94, HBA 9, HBD 2, PSA 113.45, QED 0.48
Compound (SMILES): O=c1cc(N2CCOCC2)cc(N2CC[C@@H](F)[C@@H]2Cc2ccccc2)[nH]1
InChIKey: NZIMJPCYKSLDOJ-MSOLQXFVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human U2OS cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 60 mins by immunoreactivity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.43, ALogP 2.37, HBA 4, HBD 1, PSA 48.57, QED 0.91
Compound (SMILES): Cc1[nH]c(C(=O)N(c2nc3ccc(C(=O)O)cc3s2)C(C)C)c(Cl)c1Cl
InChIKey: VIVDPWOYADDJAN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.3, ALogP 4.99, HBA 4, HBD 2, PSA 86.29, QED 0.63
Compound (SMILES): COc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO
InChIKey: KNSDKKULYXMREW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.45, ALogP 1.8, HBA 7, HBD 2, PSA 105.95, QED 0.75
Compound (SMILES): COc1cccc(-c2nnc(SSc3nnc(-c4cccc(OC)c4)[nH]3)[nH]2)c1
InChIKey: HGQNMSOZDGNPKX-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 957.11 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.5, ALogP 4.07, HBA 8, HBD 2, PSA 101.6, QED 0.44
Compound (SMILES): Cc1ccc(-c2nc(CNc3ccc(C(=O)NO)cc3)n(-c3ccccc3)n2)cc1
InChIKey: LLYCUYLVFISFSX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 3099 nM (pChEMBL 5.510000228881836)
Descriptors: MW 399.45, ALogP 3.97, HBA 6, HBD 3, PSA 92.07, QED 0.34
Compound (SMILES): CC(C)CCCN1C(=N)N([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C[C@H]1[C@@H](C)O
InChIKey: RYHHZOHHLGFDBC-GDMSQXPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 531.83, ALogP 4.35, HBA 4, HBD 4, PSA 92.92, QED 0.3
Compound (SMILES): O=C(CCCCCONC(=O)c1ccc2ccccc2n1)NO
InChIKey: BCYYHAWIHKEKFQ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal GST-fusion tagged/C-terminal GST-tagged HDAC4 (627 to 1084 residues) expressed in baculovirus infected insect cells using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 90 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 1.96, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CCCCNc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: NBIOGGWEVWYBFI-RQNOJGIXSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 504.68, ALogP 5.15, HBA 7, HBD 2, PSA 96.17, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21)Cc1ccccc1C1CCNC1
InChIKey: WNILBSDGWPWQSU-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10092
Assay: Antagonist activity at human CGRP-2 (8 to 37 residues) expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 551.69, ALogP 4.16, HBA 5, HBD 3, PSA 103.43, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC(CNCCOc2cccc3c2CCN3Cc2ccccc2)C1
InChIKey: DVIJBQYVTIZOAJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTC as substrate preincubated with enzyme for 5 mins followed by substrate addition for 5 mins by Ellman's method
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 465.64, ALogP 4.86, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2ccc(C(F)(F)F)nc2)n3C)C1
InChIKey: LCAMWSYZLZOTEU-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 419.41, ALogP 2.87, HBA 7, HBD 1, PSA 88.83, QED 0.7
Compound (SMILES): O=C(O)CCc1cc(-c2cc(Cl)cc(Cl)c2)n(-c2cccc(Cl)c2)n1
InChIKey: YXUHLIOHHAIAQS-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human RXRbeta transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.67, ALogP 5.52, HBA 3, HBD 1, PSA 55.12, QED 0.62
Compound (SMILES): CCc1cccc(CC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: HKMLHQAJUHMDAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 517.09, ALogP 7.56, HBA 5, HBD 0, PSA 51.96, QED 0.27
Compound (SMILES): Cc1cc(-c2nc3c(s2)CCCC3)c2ncn(C)c(=O)c2c1
InChIKey: KJDIBANYLSOXJO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in human platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 311.41, ALogP 3.24, HBA 5, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): NC(=O)C1CN(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2O1
InChIKey: SJEUMHCJTFUQLY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of His6-tagged/TEV fused SIRT2 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 313.31, ALogP 1.85, HBA 5, HBD 1, PSA 98.7, QED 0.69
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)cc1
InChIKey: HXIJRRHSUDWRPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.49, ALogP 4.04, HBA 8, HBD 0, PSA 77.28, QED 0.43
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)cc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: OUNWKMVWDHVXRC-HRNNMHKYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 517.72, ALogP 6.14, HBA 6, HBD 2, PSA 83.28, QED 0.39
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(C(=O)NCC#N)cc3s2)c(Cl)c1Cl
InChIKey: IIGBANOVZFEHJC-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase assessed reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 408.27, ALogP 3.75, HBA 5, HBD 3, PSA 110.67, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCCCCCC(=O)N2CC[C@H]2C(=O)N1)C(=O)[C@@]1(C)CO1
InChIKey: SMYVVJLREYNLQH-ACTFIFLWSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome LMP7 using Ac-ANW-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 0.55, HBA 6, HBD 2, PSA 117.34, QED 0.59
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCCN2C4CCC2c2cc(ccc24)-c2cnc1[nH]2)CC3
InChIKey: ZRNGPLNAAMNQKM-NLBIUBODSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 557.78, ALogP 6.25, HBA 5, HBD 2, PSA 81.33, QED 0.39
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccc(Cc3cccc(Br)c3)o2)C[C@@H]1O
InChIKey: ZHYGWRCVOBRNRJ-OGWOLHLISA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 551.42, ALogP 2.43, HBA 9, HBD 3, PSA 157.64, QED 0.34
Compound (SMILES): Cc1cnc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)c1
InChIKey: CBTXNDXNHJRLKJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX-1 assessed as reduction in peroxidase activity using arachidonic acid as substrate preincubated for 60 mins followed by substrate addition for 2 secs by ADPH based fluorometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.43, ALogP 2.61, HBA 5, HBD 1, PSA 76.49, QED 0.91
Compound (SMILES): Cn1c(SCCCCCC(=O)Nc2ccccc2N)nnc1-c1ccncc1
InChIKey: ZTUDEIWRPCQIEU-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full-length recombinant HDAC2 preincubated for 5 mins followed by HDAC substrate addition and further incubated for 45 mins by fluorescence microplate reader assay
Measurement: IC50 = 14360 nM (pChEMBL 4.840000152587891)
Descriptors: MW 396.52, ALogP 3.75, HBA 7, HBD 2, PSA 98.72, QED 0.32
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)C1(N2CCC2=O)C(=O)N(Cc2ccccc2)c2ccccc21
InChIKey: XHBAUSPPWDKTQB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as a substrate measured for 125 secs by DNTB reagent based Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 447.58, ALogP 3.99, HBA 3, HBD 1, PSA 69.72, QED 0.54
Compound (SMILES): CCN1CCN(c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)CC1
InChIKey: DPYNGTQCAJQNSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 444.52, ALogP 0.43, HBA 10, HBD 1, PSA 132.36, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)c1c[nH]c(C(N)=O)c1
InChIKey: BQMQLZXJTNCVAW-ISKFKSNPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human N-terminal His-tagged BTK C481S mutant expressed in baculovirus infected in Sf9 cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 512.57, ALogP 1.64, HBA 4, HBD 5, PSA 153.18, QED 0.26