lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CN1CCCC(F)(C(=O)Nc2nc3ccc(-c4cn[nH]c4)cc3s2)C1
InChIKey: XENQDMHLRQRNNF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 540 nm; λ Emission 590 nm.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 370.41, ALogP 2.91, HBA 6, HBD 2, PSA 97.7, QED 0.69
Compound (SMILES): CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CNC(=O)C1
InChIKey: IIEKNYURGTYVMT-PXYINDEMSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 439.91, ALogP 2.85, HBA 8, HBD 2, PSA 131.74, QED 0.62
Compound (SMILES): Cc1ccc(-n2nc(C)cc2NC(=O)CSc2nnnn2-c2ccc(O)cc2)cc1
InChIKey: XSDRSAFHLFXPCT-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 4071.2 nM (pChEMBL 5.389999866485596)
Descriptors: MW 421.49, ALogP 2.9, HBA 9, HBD 2, PSA 110.75, QED 0.46
Compound (SMILES): CC(C)CNCc1cc(=O)c(O)co1
InChIKey: YEALCYAOGNMHNO-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 197.23, ALogP 1.09, HBA 4, HBD 2, PSA 62.47, QED 0.76
Compound (SMILES): COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O
InChIKey: NVWKNQGHVMMAJW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Enzymatic Inhibitory Assay: 1. Buffer preparation: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS.2. The compound was formulated in 100% DMSO in a concentration gradient, and deposited to a 384-well plate with a final DMSO concentration of 1%.3. PI3Kα, PI3Kδ, PI3Kβ and PI3Kγ enzymes (purchased from EMD Millipore) were diluted to the optimal concentration with the following buffer: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT, transferred to a 384-well plate and incubated with the compound for a certain time.4. The substrate was diluted to an optimal concentration with the following buffer: 50 mM HEPES, pH 7.5, 3 mM MgCl2, 1 mM EGTA, 100 mM NaCl, 0.03% CHAPS, 2 mM DTT, 50 μM PIP2, 25 μM ATP and added to the 384-well plate to initiate the reaction. PI3Kα, PI3Kβ and PI3Kγ were allowed to react for 1 h at room temperature, and PI3Kδ reacted for 2 hours at room temperature. Another 10 μL ADP-Glo Detection Reagent also needed to be added for PI3Kβ and PI3Kγ, and then equilibrated at room temperature for 30 minutes.5. Luminescence was read by using Flexstation, and the inhibition rate was calculated as the average value of two tests.
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 588.71, ALogP 3.03, HBA 10, HBD 2, PSA 130.01, QED 0.41
Compound (SMILES): NCCCC[C@H](N)C(=O)O.O=C(Nc1ccc(Cl)cc1)c1ccc(NC(=O)c2ccc(-c3nc4cc(Cl)c(Cl)cc4[nH]3)cc2)c(C(=O)O)c1
InChIKey: OOCKZTOPBQREBQ-ZSCHJXSPSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA assessed as reduction in liberation of free para-nitroanilide using S-2288 substrate incubated for 20 to 30 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 579.83, ALogP 7.39, HBA 4, HBD 4, PSA 124.18, QED 0.17
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3cnn(CCOC)c3)ncn2)c1
InChIKey: IDXWJAQQEXPKBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 393.45, ALogP 2.8, HBA 8, HBD 3, PSA 105.99, QED 0.45
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc4c(c3)C[C@H](N(C)c3cncnc3)C4)cc(C34CC5CC(CC(C5)C3)C4)c2)cn1
InChIKey: MNVFIXUOTSLQOL-BSSUVSBPSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 558.73, ALogP 6.29, HBA 6, HBD 1, PSA 75.94, QED 0.3
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)C34CC(C#N)(C3)C4)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: JWFOUXISBBQRQU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 447.5, ALogP 0.73, HBA 7, HBD 1, PSA 127.98, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)cc1
InChIKey: XZRIJJASYKSOPB-QQTULTPQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 692.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.36, ALogP 3.46, HBA 5, HBD 2, PSA 104.86, QED 0.54
Compound (SMILES): CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1
InChIKey: QWHWBRJONVHBPD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 436.54, ALogP 2.92, HBA 5, HBD 2, PSA 105.39, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CC(C(=O)Nc1ccccc1Cl)N=C2c1ccccc1
InChIKey: MBUNHTYWJQCDMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human U937 cells using [3H]cAMP as substrate incubated for 30 mins
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 474.99, ALogP 6.07, HBA 4, HBD 1, PSA 59.92, QED 0.47
Compound (SMILES): FC(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(N5CCOCC5)nc4)cc3)nc2c1
InChIKey: YLWOKVBXEDDDHU-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1325 nM (pChEMBL 5.880000114440918)
Descriptors: MW 424.43, ALogP 5.15, HBA 4, HBD 1, PSA 54.04, QED 0.49
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)c(C)nc2ccc(-c3cccnc3)cc12
InChIKey: PKNRKGRBPOBPCN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.48, ALogP 4.55, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCNC(=O)NCCc1ccccc1OC[C@@H](O)CNC(C)C
InChIKey: JMPQBBZKTCKZGR-UIOOFZCWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Antagonist activity at beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 530.71, ALogP 2.25, HBA 7, HBD 6, PSA 124.11, QED 0.17
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C
InChIKey: UWZOMMVCSAYHSU-ZOIIIQNCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 942.04, ALogP -3.09, HBA 13, HBD 14, PSA 392.35, QED 0.02
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4cccc(NS(=O)(=O)c5cccc(Cl)c5)c4F)nn3)cc12
InChIKey: BXSNWDRZYFXOFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 499.92, ALogP 3.81, HBA 8, HBD 2, PSA 127.68, QED 0.36
Compound (SMILES): CC(C)Nc1nc(Nc2cncc(F)c2)nc(-c2ccccc2F)n1
InChIKey: WWXORIVZQLAVGN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-KG as substrate after 60 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 342.35, ALogP 3.78, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCCC(O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: QFMFMLVBWMLNIV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 474.56, ALogP 4.5, HBA 8, HBD 2, PSA 108.65, QED 0.38
Compound (SMILES): Cc1noc(C)c1CSCC(=O)N1CCN(c2cccc3ccccc23)CC1
InChIKey: MHPBBKBKEOPYOD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 395.53, ALogP 4.03, HBA 5, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): CN1C[C@H](Nc2nc3cc[nH]c3c(=O)n2C)C[C@H](c2ccc3c(c2)OCCO3)C1
InChIKey: PUFPGLSWMMJNSE-LSDHHAIUSA-N
Target: Histone acetyltransferase KAT2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92830
Assay: Binding affinity to human N-terminal His-tagged GCN5 by isothermal titration calorimetry
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 395.46, ALogP 1.93, HBA 7, HBD 2, PSA 84.41, QED 0.71
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: SPXSEZMVRJLHQG-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.52, ALogP 4.8, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LCCPKWFFAFIYBM-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 513.59, ALogP 3.69, HBA 6, HBD 4, PSA 149.18, QED 0.09
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(NC(=O)CO)cc21
InChIKey: OZQUGKBZCNQVOE-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.47, ALogP 3.27, HBA 5, HBD 3, PSA 87.38, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccc(NC)n4)c23)CC1
InChIKey: DYSBYULQVUKOBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.66, ALogP 4.2, HBA 9, HBD 3, PSA 120.53, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: MQWJSZLCUHDPRW-VGOFMYFVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 2863 nM (pChEMBL 5.539999961853027)
Descriptors: MW 502.96, ALogP 4.32, HBA 4, HBD 5, PSA 123.32, QED 0.14
Compound (SMILES): Cc1c(C(=O)N2CCN(c3nc(C(F)(F)F)co3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RXOJSQPJCZVVAM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.39, ALogP 1.49, HBA 9, HBD 1, PSA 117.56, QED 0.49
Compound (SMILES): CCCCC[C@@H](O)c1nc(-c2ccccc2)n(-c2ccccc2)c1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC
InChIKey: VGXMROVCMLMHKD-WWGRTLCBSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation by measuring reduction in IFNgamma secretion pretreated for 30 mins followed by LPS stimulation for 24 hrs by electrochemiluminescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 506.64, ALogP 5.23, HBA 7, HBD 3, PSA 104.81, QED 0.2
Compound (SMILES): C[C@@H]1O[C@H](CNC(=O)c2csc(-c3ccccc3)n2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OMYYTMYPDJRQEU-JZLHEVAFSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 364.42, ALogP 0.41, HBA 7, HBD 4, PSA 111.91, QED 0.63
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(N4CCNCC4)cc(F)c13)[nH]c2=O
InChIKey: AYRJROJFWRQHPH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 ARC5-SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 481.58, ALogP 1.22, HBA 7, HBD 2, PSA 87.81, QED 0.67
Compound (SMILES): COc1ccccc1CCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIKey: XXWIECAEYLHMIQ-GXDHUFHOSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.47, ALogP 4.84, HBA 4, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): CC(C)(O)COCC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: TWSFYAXEDIOFFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM7
Assay: Inhibition of human LATS2 kinase domain (553 to 1088 amino acids) incubated for 3 hrs in presence of FAM-KKLRRTLSVA-COOH by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 367.45, ALogP 3.06, HBA 7, HBD 2, PSA 93.05, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)[C@@]1(C)CO1
InChIKey: NBKNDOCXQDGEFP-MDAOHFTBSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of catalytic activity of immunoproteasome 20s subunit beta5 in human Raji cells incubated for 1 hr by BODIPY(TMR)-NC-005-VS probe based competitive activity based protein profiling assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 688.83, ALogP 5.41, HBA 6, HBD 3, PSA 165.66, QED 0.06
Compound (SMILES): CN1CCN(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2ccccn2)CC1
InChIKey: NXYAUMBWXZECSU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal 6-His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 cells using alpha-KG as substrate in presence of NADPH incubated for 40 mins by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 395.59, ALogP 4.72, HBA 4, HBD 1, PSA 39.6, QED 0.82
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(C(=O)O)c2C)n1)[C@@H](CC)N(O)C=O
InChIKey: YFAODQQGKDQVAF-NFBKMPQASA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.58, ALogP 3.38, HBA 6, HBD 4, PSA 148.93, QED 0.1
Compound (SMILES): Cc1c(C(=O)N2CC(CN)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LYDOULNVSDMKEP-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 328.38, ALogP -0.22, HBA 6, HBD 2, PSA 109.9, QED 0.81
Compound (SMILES): Cc1cccc(/C=C/c2ccc(=O)n(-c3ccc(F)cc3)n2)c1
InChIKey: UYTNBGXLSCOIDY-VMPITWQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 36.54 nM (pChEMBL 7.440000057220459)
Descriptors: MW 306.34, ALogP 3.85, HBA 3, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: MQQBPDHRDGGUNE-XUJYPJAKSA-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 cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 632.75, ALogP 0.29, HBA 7, HBD 8, PSA 203.96, QED 0.09
Compound (SMILES): CO[C@@H](CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)c1ccccc1
InChIKey: CYJVECUASMVXNS-AZIXLERZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in rat brain membranes incubated for 45 mins by liquid scintillation counting
Measurement: Ki = 151.1 nM (pChEMBL 6.820000171661377)
Descriptors: MW 351.49, ALogP 4.3, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): Nc1ccc(-c2nc(N3C4CCC3COC4)c3c(n2)N2CCOC[C@H]2C3)cn1
InChIKey: XGLUOINQAVYTEU-YMAMQOFZSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cn(CC2CCN(Cc3ccccc3)CC2)nn1
InChIKey: FFRRFBBXYMQKCX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 415.5, ALogP 2.99, HBA 6, HBD 0, PSA 71.33, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)Cc1cc(=O)c(O)co1
InChIKey: IOESDCLZBYSDBN-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 245.28, ALogP 1.98, HBA 4, HBD 1, PSA 53.68, QED 0.89
Compound (SMILES): CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(C)c3c2)CCC1=O
InChIKey: IUAJMDFDLMHLLZ-QHCPKHFHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 482.58, ALogP 3.6, HBA 5, HBD 2, PSA 87.46, QED 0.44
Compound (SMILES): COc1ccc(C2CN(C(=O)N[C@@H]3CCN(C#N)C3)C2)cc1
InChIKey: HRRKEFUZNGSJAZ-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 300.36, ALogP 1.36, HBA 4, HBD 1, PSA 68.6, QED 0.86
Compound (SMILES): CC(NC(=O)c1cnn(-c2ccccc2)c1N)c1ccc(C(=O)NC2CC2)cc1
InChIKey: HMHIDOAKZMQUIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 389.46, ALogP 2.84, HBA 5, HBD 3, PSA 102.04, QED 0.6
Compound (SMILES): NC(=O)c1ccc(-c2cncc(-c3cccnc3)c2)cc1
InChIKey: PLJSHIDBWMPZCP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) expressed in Escherichia coli BL21 (DE3) cells using 5-FAM-TATKSGSTTKNRFVV-NH2 peptide as substrate preincubated with enzyme for 10 mins followed by substrate addition after 60 mins in presence of ATP by caliper mobility shift assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 275.31, ALogP 2.91, HBA 3, HBD 1, PSA 68.87, QED 0.8
Compound (SMILES): O=C(CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: KVGNSDMVYWRLTG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.88, ALogP 4.05, HBA 4, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): CNC(=O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2COCCC2(F)F)cn1
InChIKey: DETISJLWMDKKPO-CQSZACIVSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose as substrate in presence of NAD+ and 4% HSA by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 394.38, ALogP 3.17, HBA 6, HBD 2, PSA 94.6, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)NCP(=O)(O)O)c(O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: MVLOBSNDFDPHEJ-XMSQKQJNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 593.57, ALogP 1.95, HBA 8, HBD 7, PSA 218.49, QED 0.04
Compound (SMILES): CC(=O)c1cccc(N(CCO)c2nc(-c3sc(NC(=O)C(C)(C)C)nc3C)cs2)c1
InChIKey: KHNUPLUQJFLSLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length His6-tagged PI4KIII beta expressed in Sf9 cells incubated for 10 mins by scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 458.61, ALogP 4.89, HBA 8, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ccc(C(=O)N(C)C)cc2n1C/C(F)=C/CN.Cl
InChIKey: OAAAPYYIXPTKQB-XHFAFUTOSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P33072
Assay: Inhibition of LOX in bovine aorta using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.59, ALogP 3.38, HBA 5, HBD 1, PSA 88.64, QED 0.57
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(Cl)cc3)n2)cc1
InChIKey: LFBGEWWFVHQYKC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human wild type BRAF by Kinase-Glo luminescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 399.86, ALogP 4.55, HBA 6, HBD 2, PSA 92.18, QED 0.34
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)c(C)c1C
InChIKey: VRXZOVNGCAGAOD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at recombinant human D1 receptor expressed in HEK29T cells assessed as induction of stimulatory G-protein-mediated cAMP accumulation measured after 15 mins by Glosensor-based FLIPR assay
Measurement: EC50 = 54.95 nM (pChEMBL 7.260000228881836)
Descriptors: MW 370.41, ALogP 5.26, HBA 6, HBD 0, PSA 65.45, QED 0.43
Compound (SMILES): COc1ccc2nc(N3CCN(c4ccccc4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ZRXRPMAQFMQWBA-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of recombinant human DNMT3a C-terminal catalytic domain (623 to 908 residues) using 5'-biotinylated/3'-FAM-oligonucleotide as substrate measured after 1 hr in presence of Adomet by fluorescence assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 508.67, ALogP 5.04, HBA 7, HBD 1, PSA 56.76, QED 0.38
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(OC3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: HKFIQSBSXQGJDG-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 514.07, ALogP 6.28, HBA 6, HBD 2, PSA 67.79, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)cc1
InChIKey: JVJSNLQHNQFVGD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.36, ALogP 4.26, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): COc1ccc2cc(F)nc(N3CCN(CC(O)CNc4cc(=O)oc5ccc(F)cc45)CC3)c2c1
InChIKey: YRWGIADUYLSRMK-UHFFFAOYSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus ATCC 29213 DNA gyrase A assessed as reduction in enzyme-mediated supercoiling of relaxed pBR322 DNA by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 496.51, ALogP 3.22, HBA 8, HBD 2, PSA 91.07, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2sc(-c3cccc4[nH]ccc34)nc12
InChIKey: XAXNUXGEADQDBY-CABCVRRESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as phosphorylation of S6
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.57, ALogP 3.68, HBA 8, HBD 1, PSA 79.4, QED 0.51
Compound (SMILES): O=c1c2c(Cl)ccn2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1-c1cccc(F)c1
InChIKey: VSYBLIHWVCIUHC-HNNXBMFYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate measured after 80 mins by transcreener fluorescence polarization assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.87, ALogP 3.29, HBA 8, HBD 1, PSA 97, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(N(Cc2ccc(Cl)cc2)n2cnnc2)cc1Br
InChIKey: YFUZAMRGRLYSPI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human aromatase using 7-methoxy-trifluoromethylcoumarin as substrate incubated for 30 mins by fluorescence microplate reader analysis
Measurement: IC50 = 9.016 nM (pChEMBL 8.039999961853027)
Descriptors: MW 408.64, ALogP 4.07, HBA 6, HBD 0, PSA 77.09, QED 0.47
Compound (SMILES): Nc1ccc2oc(N3CCN(C(=O)c4ccccc4Cl)CC3)nc2c1
InChIKey: BDZFLCRXNSMYNA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 1 min by DTNB reagent-based spectrophotometric analysis
Measurement: IC50 = 4856 nM (pChEMBL 5.309999942779541)
Descriptors: MW 356.81, ALogP 3.03, HBA 5, HBD 1, PSA 75.6, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(N)nc1C)cn2S(=O)(=O)c1ccccc1.Cl
InChIKey: CZBLATKIFSJNLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHOK1 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.45, ALogP 3.17, HBA 6, HBD 2, PSA 103, QED 0.56
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3C(=O)N2CCCC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: CEZXIEFPCJHPTG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.52, ALogP 1.38, HBA 7, HBD 1, PSA 108.6, QED 0.65
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2ccc(F)cc2F)O1
InChIKey: WWQYIMOINCSWFV-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 376.36, ALogP 4.28, HBA 3, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1
InChIKey: ZZOMJYSAPLCXPF-ZZXKWVIFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using p-tyramine as substrate after 15 mins by Amplex Red dye-based fluorometric method
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 293.73, ALogP 4.21, HBA 4, HBD 0, PSA 60.21, QED 0.37
Compound (SMILES): O=C(O)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2ccccc2)cc1
InChIKey: QHVJNXDWWWVMAJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.86, ALogP 6.56, HBA 4, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): O=C(NC1CCN(S(=O)(=O)C[C@H]2CC[C@H](NCc3ccccc3Cl)CC2)CC1)c1cc(C2CC2)on1
InChIKey: BYGJQSBORWVELG-XGAFWQRZSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 535.11, ALogP 4.08, HBA 6, HBD 2, PSA 104.54, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1cccc(F)c1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: DOHXNJZDPZLWAD-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.03, ALogP 7.29, HBA 3, HBD 1, PSA 49.77, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3ccc4c(c3)OCCO4)cc21.O=C(O)C(F)(F)F
InChIKey: RVUPMXHYNDJBJE-ZDGKEXRSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]diprenorphine from rat delta opioid receptor expressed in rat C6 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 565.69, ALogP 3.27, HBA 7, HBD 3, PSA 131.19, QED 0.4
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)O)c2)o1
InChIKey: BRHPGJGDRPZCNS-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 489.53, ALogP 2.89, HBA 7, HBD 4, PSA 158.41, QED 0.1
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: ASRQPOVUNICLST-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.56, ALogP 4.16, HBA 6, HBD 1, PSA 81.12, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)c5ccccc5n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: FCHKQUZBYFBHFC-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 512.61, ALogP 4.03, HBA 8, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4Cl)c3)sc2n1
InChIKey: PZZNZEQAYRZGGF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.08, ALogP 4.89, HBA 6, HBD 3, PSA 83.28, QED 0.35
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(P(=O)(O)OC)c2)o1
InChIKey: BEAFZLZVAXIEQV-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.47, ALogP 2.25, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: WFVKABQFHLSPFH-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 438.54, ALogP 1.99, HBA 9, HBD 1, PSA 102.99, QED 0.65
Compound (SMILES): N#Cc1ccc(C2=NCCN2c2cnccn2)cc1
InChIKey: FAZRTWSZKVZKTE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.28, ALogP 1.62, HBA 5, HBD 0, PSA 65.17, QED 0.81
Compound (SMILES): CCCCc1ccc(C(=O)C2CCN(C(=O)c3cc(O)ccc3F)CC2)cc1
InChIKey: NCCCUONVHAETDD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cell homogenates using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.46, ALogP 4.61, HBA 3, HBD 1, PSA 57.61, QED 0.74
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cccc(S)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: GIVXBPLHAOSSOJ-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.62, ALogP 4.27, HBA 5, HBD 4, PSA 98.74, QED 0.09
Compound (SMILES): O=C(CCCCNC(=S)Nc1ccc2c(c1)C(=O)NC2=O)NO
InChIKey: OUXTXYJFLXSRIU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant his tagged HDAC1 expressed in baculovirus infected Sf6 insect cells using tertbutyloxycarbonyl (Boc)-(Ac)-Lys-7-amino-4-methylcoumarin as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 336.37, ALogP 0.53, HBA 5, HBD 5, PSA 119.56, QED 0.17
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21
InChIKey: UCTCCIPCJZKWEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccc(F)cc4)c3)sc2n1
InChIKey: ZYHQFFKCTUOYBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 489.62, ALogP 4.38, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(N)nc3C3CC3)c(O)cc2Br)C1=O
InChIKey: LLNCGQQRIWORAU-WCSRMQSCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 477.34, ALogP 3.65, HBA 8, HBD 2, PSA 118.64, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GVXQPFGBRSLMMB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.46, ALogP 1.35, HBA 8, HBD 1, PSA 115.32, QED 0.53
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3F)sc2n1
InChIKey: IDVZARGAVKYUDU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 562 nM (pChEMBL 6.25)
Descriptors: MW 318.35, ALogP 4, HBA 4, HBD 1, PSA 55.98, QED 0.73