lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)N1C(=O)C=C(Cl)S1(=O)=O
InChIKey: HVIHMBJTRYBOCP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.68, ALogP 1.04, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): Cc1nnc2n1-c1sc(C#Cc3ccccn3)c(Cc3ccccc3)c1COC2
InChIKey: OKLPQVLPKIVMPK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 398.49, ALogP 4.05, HBA 6, HBD 0, PSA 52.83, QED 0.48
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COCc2c(C)noc2C)CC1
InChIKey: JVZKRNVPPNHUGT-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 343.43, ALogP 2.47, HBA 5, HBD 0, PSA 58.81, QED 0.83
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O
InChIKey: QOFWRHWADNWKSU-LRXIOGKNSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 426.6, ALogP 7.05, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc(Cl)s1
InChIKey: XJIRKDYLHLTOEP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 390.87, ALogP 5.01, HBA 5, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1
InChIKey: HVDMIAFOVVMNJF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of human PRMT6 using [3H]SAM as donor and [3H]methylated biotin-labeled peptide as substrate by scintillation proximity assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 298.39, ALogP 2.2, HBA 3, HBD 3, PSA 74.15, QED 0.69
Compound (SMILES): CCCCN(c1nc2ccccc2o1)C(C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: XEHFWPJFUYLUSK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of CXCR4 expressed in human CAL1 cells assessed as reduction in SDF1alpha-induced intracellular calcium ion concentration preincubated for 45 mins followed by SDF1alpha addition
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 438.54, ALogP 6.04, HBA 6, HBD 1, PSA 83.73, QED 0.32
Compound (SMILES): Cc1nc(-c2ccc(F)cc2)sc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: XHTGWWOKFZEKKR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 391.4, ALogP 4.44, HBA 5, HBD 1, PSA 68.65, QED 0.64
Compound (SMILES): O=C(NC1CC1)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: AKLVJLLZBWQCQV-FVAGCKFDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 458.95, ALogP 1.64, HBA 8, HBD 4, PSA 125.19, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nnc(-c3n[nH]c(=S)[nH]3)c2-c2ccccc2)cc1
InChIKey: WOJVROUEEGRTEA-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 399.46, ALogP 2.03, HBA 7, HBD 3, PSA 135.34, QED 0.45
Compound (SMILES): CC1CCCc2c(-c3ccc(Br)cc3)nc(N)nc21
InChIKey: NWHOTUQSPOKGIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.22, ALogP 3.93, HBA 3, HBD 1, PSA 51.8, QED 0.87
Compound (SMILES): CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23
InChIKey: QYBCOSRUKXCALD-GHHTXBMSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human AChR alpha4beta2 transfected in human HEK293 cells assessed as decrease in epibatidine-induced calcium influx incubated for 1 hr by fluo-4 dye based assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 294.44, ALogP 4.15, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)c2ccccc2)cc1Cl
InChIKey: SMISDIGCWQEHKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 432.91, ALogP 0.93, HBA 6, HBD 3, PSA 143.63, QED 0.56
Compound (SMILES): CCC1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)CNC3=O)ccc2Cl)C1
InChIKey: UCRLEZFMSQXFMZ-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 428.9, ALogP 1.25, HBA 5, HBD 2, PSA 115.89, QED 0.66
Compound (SMILES): COc1ccc2cc(C(=O)CCN3CCCC3)c(=O)oc2c1.Cl
InChIKey: FJBHCOYPVWJQLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 301.34, ALogP 2.47, HBA 5, HBD 0, PSA 59.75, QED 0.63
Compound (SMILES): N#CN1CCC(CC(=O)NC2CN(c3ccccn3)C2)C1
InChIKey: MTKRNDHPLYBJFZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical 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). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 285.35, ALogP 0.58, HBA 5, HBD 1, PSA 72.26, QED 0.82
Compound (SMILES): C#CCNC(=O)c1cnn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c12
InChIKey: YMZBHNGKXFYMBZ-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: Inhibition of GST tagged human recombinant PASK kinase domain expressed in Baculovirus based system incubated for 2 hrs using ATP and Ulight-peptide by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 0.93, HBA 5, HBD 3, PSA 107.94, QED 0.48
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2c(Cl)cccc2Cl)C3)n(C)c1=O
InChIKey: KDWCRIXUNJSKKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1O
InChIKey: AEIXLXAZMIMZSC-AOYPEHQESA-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 (121 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 673.66, ALogP 3.86, HBA 9, HBD 5, PSA 204.94, QED 0.04
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)CCNC(=N)N)C5)ncc3F)cc2n1C(C)C
InChIKey: PQWACVUXFPZERA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 577.69, ALogP 3.57, HBA 9, HBD 4, PSA 136.9, QED 0.16
Compound (SMILES): CCc1cc(-c2cnn(C)c2)cc(S(=O)(=O)c2csc(CN)n2)c1
InChIKey: NLRNJSOGPZGEHF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human C-terminal His10-tagged LOXL2 (Met1 to Gln774 residues) expressed in mouse NS0 cells using cadaverine hydrochloride as substrate preincubated for 1 hr followed by substrate addition by ROS-Glo assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 362.48, ALogP 2.4, HBA 7, HBD 1, PSA 90.87, QED 0.75
Compound (SMILES): c1ccc(COc2cccc(-c3cn([C@H]4CN5CCC4CC5)nn3)c2)cc1
InChIKey: VJEPFPRUUZASOL-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR transfected in HEK293 cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.46, ALogP 3.79, HBA 5, HBD 0, PSA 43.18, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)Cn2cncc2[N+](=O)[O-])CC1
InChIKey: OQOUVSHMBYJEIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-22 peptide as substrate incubated for 10 mins followed by substrate addition by caliper method
Measurement: IC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 614.43, ALogP 4.71, HBA 10, HBD 1, PSA 137.54, QED 0.21
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CC#Cc2cccc(Cl)c2)C3)n(C)c1=O
InChIKey: IQFMIXXYUGSEJM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.84, ALogP 0.95, HBA 7, HBD 0, PSA 65.06, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCC3(CC2)CN(c2ccccc2)C(=O)C(C)O3)cc1
InChIKey: HVTXQDWADTYROW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.54, ALogP 3.47, HBA 4, HBD 1, PSA 61.88, QED 0.8
Compound (SMILES): COc1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1.Cl
InChIKey: OXKVKRZHLWCPQE-YDALLXLXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 304.35, ALogP 2.39, HBA 6, HBD 1, PSA 65.75, QED 0.85
Compound (SMILES): Cc1nn(CCOCCOCCN)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: NJNBEEGJKOFJCB-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3 receptor expressed in CHOK1 cells incubated for 10 mins by HTRF assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.62, ALogP 3.43, HBA 7, HBD 1, PSA 78.43, QED 0.43
Compound (SMILES): COc1ccccc1-c1cccc(Nc2cc(=O)n(O)c(=O)n2C)c1
InChIKey: POPKGDWXPAOYEW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 339.35, ALogP 2.2, HBA 7, HBD 2, PSA 85.49, QED 0.71
Compound (SMILES): COc1cc(CCNC[C@@H](O)COc2cccc3ccccc23)ccc1OCCCSSCCN
InChIKey: QJSQCJQXYAAGGS-HSZRJFAPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Mus musculus
UniProt: P34971
Assay: Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T cell membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 516.73, ALogP 4.53, HBA 8, HBD 3, PSA 85.97, QED 0.18
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(Cl)c(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: KOCOQONAONAVQU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 559.05, ALogP 2.66, HBA 8, HBD 2, PSA 133.39, QED 0.36
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OC2CCCC2)cc1
InChIKey: QDCOYXTYPWZZAC-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 526.03, ALogP 5.46, HBA 4, HBD 3, PSA 111.73, QED 0.32
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: GYJOYGVZRYCOIT-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.74, ALogP 4.86, HBA 5, HBD 3, PSA 82.7, QED 0.31
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3c(n2)N2CCCC[C@H]2C3)cn1
InChIKey: ROQYXPYWCLAQKK-LBPRGKRZSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.44, ALogP 2.89, HBA 7, HBD 1, PSA 80.4, QED 0.8
Compound (SMILES): Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChIKey: OQKAKSSZSQPTDZ-INIZCTEOSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 608.64, ALogP 3.71, HBA 8, HBD 1, PSA 112.4, QED 0.44
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-c4cnn(C5CC5)c4)nc13)C(=O)N2C
InChIKey: RSQPLQSGSLFKMJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 475.53, ALogP 3.83, HBA 7, HBD 1, PSA 106.42, QED 0.45
Compound (SMILES): Cn1nccc1-c1ccc(Sc2ccc(C3(C(N)=O)CCOCC3)cc2)cc1
InChIKey: FOZCXBPUVVQDLR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of guinea pig leukotriene D4
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.51, ALogP 3.77, HBA 5, HBD 1, PSA 70.14, QED 0.72
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2sccc12
InChIKey: WXAIGWJXXHEMHA-HBJKKLOVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-Naltrindole from mouse kappa opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 502.64, ALogP 3.97, HBA 6, HBD 3, PSA 82.03, QED 0.5
Compound (SMILES): C#C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21
InChIKey: USKPPLKTZAAGIU-JNAXZKDPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: BACE1 Inhibiting Activity: 48.5 μL of substrate peptide solution (Biotin-XSEVNLDAEFRHDSGC-Eu: X=ε-amino-n-capronic acid, Eu=Europium cryptate) was added to each well of 96-hole half-area plate (a black plate: Costar), and after addition of 0.5 μl of the compound of the present invention (DMSO solution) and 1 μl of Recombinant human BACE1 (R&D Systems), the reaction mixture was incubated at 30° C. for 3.5 hours. The substratexpeptide was synthesized by reacting Cryptate TBPCOOH mono SMP (CIS bio international) with Biotin-XSEVNLDAEFRHDSGC (Peptide Institute, Inc.). The final concentrations of the substrate peptide and Recombinant human BACE1 were adjusted to 18 nmol/L and 7.4 nmol/L, respectively, and the reaction was performed in sodium acetate buffer (50 mmol/L sodium acetate, pH 5.0, 0.008% Triton X-100). After the incubation for reaction, 50 μl of 8.0 μg/ml Streptavidin-XL665 (CIS bio international) dissolved in phosphate buffer (150 mmol/L K2HPO4-KH2PO4, pH 7.0, 0.008% Triton X-100, 0.8 mol/L KF) was added to each well and left stand at 30° C. for 45 minutes. After then, fluorescence intensity was measured (excitation wavelength: 320 nm, measuring wavelength: 620 nm and 665 nm) using Wallac 1420 multilabel counter (Perkin Elmer life sciences).
Measurement: IC50 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 375.36, ALogP 1.91, HBA 6, HBD 2, PSA 113.39, QED 0.8
Compound (SMILES): O=C([S-])N1CCN(c2cccc(Cl)c2)CC1.[Na+]
InChIKey: HYGVAUNTRXQNMT-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 256.76, ALogP 2.51, HBA 2, HBD 1, PSA 23.55, QED 0.78
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(CNC(=O)c3ccc(C(=O)NO)cc3)c2c(=O)n1-c1ccccc1
InChIKey: SAXRXUSVNKFNJC-QFIPXVFZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1125 residues) expressed in baculovirus infected insect cells using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate measured after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 589.62, ALogP 3.66, HBA 10, HBD 5, PSA 179.81, QED 0.12
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CC(O)CO)c1cc(F)cc(F)c13)[nH]c2=O
InChIKey: XMLTXFYPZQGCBX-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 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 475.5, ALogP 0.67, HBA 7, HBD 3, PSA 113, QED 0.6
Compound (SMILES): C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: ZGMXUTNNXVERIY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 = 101.97 nM (pChEMBL 6.989999771118164)
Descriptors: MW 399.89, ALogP 3.07, HBA 9, HBD 0, PSA 93.17, QED 0.28
Compound (SMILES): O=C1COc2ccc(-c3cnc4ccccc4c3)cc2N1c1ccc(F)cc1
InChIKey: DJCMHOVIXKPEHA-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kdelta (1 to 1044 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 2 hrs by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 370.38, ALogP 5.1, HBA 3, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): Cc1cccc(C#C/C=C2\CCN(C(=O)N(C)C(C)C)C2)n1
InChIKey: IYTQXIHFMMOOJL-LZYBPNLTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using 3-[2-(N,N-diethylamino)ethyl]-7-methoxy-4-methylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.4, ALogP 2.83, HBA 2, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(C)c(CC(=O)OC4CCCCC4)c3)cc2s1
InChIKey: WLAXMYKSWGIJKU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Inhibition of recombinant RIPK3 (unknown origin) using MBP as substrate preincubated for 15 mins followed by addition of MBP and measured after 120 min ADP-Glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.54, ALogP 5.04, HBA 6, HBD 1, PSA 81.18, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC1(C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)CCCC1)C(C)(C)C)C(C)C
InChIKey: RFYHZSMCNMPVJS-AFQSPAIMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 2428.83
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H]1CSSCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC1=O)C(C)(C)C)C(C)C
InChIKey: WMKAHBUDLDCPEL-QVSQXEKNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 2492.96
Compound (SMILES): CC(c1cn(C)cn1)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O
InChIKey: ORPVEVRJSBYOAF-KWCCSABGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 459.55, ALogP 3.75, HBA 7, HBD 3, PSA 109.63, QED 0.43
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)c1ccc2ccccc2c1
InChIKey: FBPXPCZROXBUHN-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 303.32, ALogP 3.63, HBA 4, HBD 0, PSA 52.21, QED 0.54
Compound (SMILES): Cc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: REYFGVMCUDWCML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Agonist activity at FGFR1 (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of (bFGF(FGF-2))by fluorescence complementation assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.4, ALogP 2.78, HBA 6, HBD 1, PSA 86.09, QED 0.58
Compound (SMILES): O=C(NCc1ccccn1)c1csc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: HARSVADDKGYXBR-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 406.52, ALogP 2.72, HBA 6, HBD 3, PSA 95.59, QED 0.37
Compound (SMILES): O=C(CCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIKey: YSKAMRMNCLLBOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins to 2 hrs by phenol red dye based stopped flow CO2 hydrase assay
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.97
Compound (SMILES): CN(C(=O)Nc1ccc(C(F)(F)F)nc1)[C@@H]1CCN(C#N)C1
InChIKey: YPLVMGYIAMUYAZ-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 313.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.26, QED 0.85
Compound (SMILES): CCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: LADINSLSXUQSSS-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 455.5, ALogP 4.21, HBA 7, HBD 3, PSA 129.61, QED 0.4
Compound (SMILES): O=C(CN1C(=O)CNC1=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCC3(CC3)C2)c1
InChIKey: MBIJLKDVOSALOM-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 426.88, ALogP 1, HBA 5, HBD 2, PSA 115.89, QED 0.68
Compound (SMILES): CCCN1CC(c2ccc(N)nc2)OC[C@@H]1C
InChIKey: DFTCYTDJDXZFSK-NUHJPDEHSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 235.33, ALogP 1.84, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): CCCCCCCCCCOc1cc(C(=O)NO)on1
InChIKey: RGWYNCCRXZPBHZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 284.36, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.37
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(C#N)ccc1C(=O)O)c(=O)n2C
InChIKey: XSOZTGIFZLFOJE-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.51, ALogP 0.47, HBA 10, HBD 2, PSA 152.17, QED 0.51
Compound (SMILES): CCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O
InChIKey: JEYPEAGDZJHCFS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q197X6
Assay: Inhibition of Toxoplasma gondii FPPS using DMAPP as substrate incubated for 30 mins measured by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 321.22, ALogP 1.53, HBA 3, HBD 5, PSA 127.09, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: KYENXKDRIQKRJP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain (427 to 855 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 472.47, ALogP 6.64, HBA 4, HBD 1, PSA 59.29, QED 0.32
Compound (SMILES): O=C(C/N=C1/S/C(=C\c2ccccc2)C(=O)N1c1ccccc1)Nc1ccccc1
InChIKey: UFZFOOVAUPVZFC-KCBWDOQGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 760.33 nM (pChEMBL 6.119999885559082)
Descriptors: MW 413.5, ALogP 4.8, HBA 4, HBD 1, PSA 61.77, QED 0.61
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C(F)(F)F
InChIKey: OJEAYTLHOJKPMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 481.48, ALogP 4.7, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1cccc(Cl)c1
InChIKey: ILXPAZADFOFIPN-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): O=C(NC1CC1)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C(F)(F)F)cc1
InChIKey: QXULJGYMRHLVGA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.41, ALogP 3.71, HBA 4, HBD 2, PSA 76.02, QED 0.63
Compound (SMILES): Fc1ccc2nc(-c3cn[nH]c3)n(C3CC3)c2c1
InChIKey: WXKWLZQQQRGZDD-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human recombinant CYP11B1 using deoxycortisol as substrate incubated for 60 mins by cell-based HPLC analysis
Measurement: IC50 = 1668 nM (pChEMBL 5.78000020980835)
Descriptors: MW 242.26, ALogP 2.9, HBA 3, HBD 1, PSA 46.5, QED 0.75
Compound (SMILES): COc1ccc(C(=O)NO)cc1OCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: LRDNFUOROHPOLN-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 383.83, ALogP 4.71, HBA 4, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): COc1ccc2[nH]cc(C3CCCN(CCCCn4c(=O)c(-c5ccccc5OC)c5n(c4=O)CCCC5)C3)c2c1
InChIKey: FHKKWZHYXCTIQF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 556.71, ALogP 5.17, HBA 7, HBD 1, PSA 81.49, QED 0.29
Compound (SMILES): Cl.N=C(N)c1ccc(C2Cc3ccc(F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: QCFQPLRYJXIOOO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of human recombinant N-terminal His-tagged and enterokinase cleavage site-fused KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using R110 labelled GSK3162232A as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.21
Compound (SMILES): O=C(Nc1nnc(-c2ccc3c(c2)CCCC3)o1)c1cccc(F)c1
InChIKey: WFEMKVDDNYAIHJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of human AC8 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 337.35, ALogP 4.01, HBA 4, HBD 1, PSA 68.02, QED 0.78
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: LBJZTOSGZWXDRK-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 620.65, ALogP 4.42, HBA 8, HBD 1, PSA 100.29, QED 0.29
Compound (SMILES): Cc1cccc(Cn2cc(Cn3c4ccccc4c4ccccc43)nn2)c1
InChIKey: OVDJCQXWZCWBSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE at 100 uM using acetylthiocholine iodide as substrate after 10 secs measured at 30 s intervals for two minutes by Ellman's method relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.44, ALogP 4.79, HBA 4, HBD 0, PSA 35.64, QED 0.47
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)N[C@@H](Cc1nn[nH]n1)C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: NWIKOXMHEHTGNY-BKHJTQGXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of C-terminal fluorescein-labeled human TCF4 (7 to 51 residues) binding to wild-type C-terminal His6-tagged beta-catenin (138 to 781 residues) expressed in Escherichia coli BL21 DE3 measured after 2.5 hrs by fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 806.16, ALogP 4.05, HBA 9, HBD 7, PSA 233.18, QED 0.08
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cc(C3CC3)nn1C)CC2
InChIKey: KMQHITDJALBWNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 426.53, ALogP 3.93, HBA 8, HBD 2, PSA 99.47, QED 0.51
Compound (SMILES): Oc1ccc2c(c1)OC(c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2ccc(O)cc21
InChIKey: ZAOKUTVDZUKXHT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by Alexafluor-488 conjugate anti-mouse IgG antibody/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 489.54, ALogP 5.2, HBA 6, HBD 2, PSA 71.39, QED 0.5
Compound (SMILES): C[C@H]1c2cccc(-c3cn[nH]c3)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl
InChIKey: GTKPERCIOSBVNI-DZGCQCFKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulation of human D1 receptor in HEK293 cells assessed as increase in cyclic AMP production measured after 60 mins in presence of dopamine by HTRF assay
Measurement: EC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 430.34, ALogP 4.43, HBA 3, HBD 2, PSA 69.22, QED 0.64
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCCO)c(Cc3ccccc3)c1COC2
InChIKey: IFFTZKPHBYHGLY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.46, ALogP 2.99, HBA 6, HBD 1, PSA 60.17, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c2ccc(OCc3ccc(Cl)cc3)cc21
InChIKey: LDWHTZBIKIPTGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition measured for 15 mins by resorufin dye-based fluorescence assay
Measurement: IC50 = 56400 nM (pChEMBL 4.25)
Descriptors: MW 288.73, ALogP 3.1, HBA 3, HBD 1, PSA 47.02, QED 0.8
Compound (SMILES): N#CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)o1
InChIKey: LTRGTHZIATYNCN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by EIA method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 262.66, ALogP 2.24, HBA 5, HBD 1, PSA 91.81, QED 0.92
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: FIOXKODPLXWXKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-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 = 60340 nM (pChEMBL 4.21999979019165)
Descriptors: MW 527.43, ALogP 4.73, HBA 6, HBD 2, PSA 96.85, QED 0.35
Compound (SMILES): Cc1ccc(-c2[nH]c3nc(N)nn3c(=O)c2Cc2cccc(Cl)c2)cc1
InChIKey: PMDLPNAJEVYVSK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 158.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.82, ALogP 3.22, HBA 5, HBD 2, PSA 89.07, QED 0.58
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccccc2N)cc1)c1ccccc1
InChIKey: UQTYLQNPMCWHGE-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 331.42, ALogP 4.16, HBA 3, HBD 2, PSA 58.36, QED 0.69
Compound (SMILES): O=C(c1ccc(O)cc1)c1sc2cc(O)ccc2c1Oc1ccc(OCCN2CC(CF)C2)cc1
InChIKey: IGQOHHXGWRYPLU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7:WS8 cells incubated for 18 hrs by dual luciferase reporter gene assay relative to control
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 493.56, ALogP 5.62, HBA 7, HBD 2, PSA 79.23, QED 0.29
Compound (SMILES): COc1cc(-n2c(=O)[nH]c(=O)n(-c3ccccc3)c2=O)ccc1Oc1ccccc1
InChIKey: YGXKWHYOUVMDLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Agonist activity at FGFR1 (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of (bFGF(FGF-2))by fluorescence complementation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.39, ALogP 2.48, HBA 7, HBD 1, PSA 95.32, QED 0.55
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(Cc5ccc(F)c(OC)c5)CC4)cc3)[nH]c2c1=O
InChIKey: XDSUHRIADDXQHB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 556.62, ALogP 2.14, HBA 8, HBD 2, PSA 133.39, QED 0.34