lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@@H]3[C@H](O)[C@@H](CO[P@@](=O)(S)O[C@H]2[C@H]1F)O[C@H]3c1cnn2c(=O)[nH]ncc12
InChIKey: MDMQNKNHZQRNKA-OSNITWMNSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human wild type STING overexpressed in STING knockout human THP1-Blue ISG cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production by measuring SEAP activity incubated for 24 hrs by Fingerprinting based QUANTI-Blue colorimetric assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 693.53, ALogP 0.77, HBA 18, HBD 5, PSA 242.42, QED 0.14
Compound (SMILES): O=C(CC1CCCNC1)NC1CCCc2c1[nH]c1ccc(F)cc21
InChIKey: QPFRWKXRGFQDSX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 1H- NMR analysis
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 329.42, ALogP 3.19, HBA 2, HBD 3, PSA 56.92, QED 0.81
Compound (SMILES): O=c1[nH]cnc2ccc(N3CCc4ccccc4CC3)cc12
InChIKey: YVXLVHPVPSAISI-UHFFFAOYSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 > 200000 nM (pChEMBL 3.6989998817443848)
Descriptors: MW 291.35, ALogP 2.53, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F
InChIKey: HTMHGVFYKXFPAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 502.5, ALogP 4.19, HBA 8, HBD 3, PSA 100.64, QED 0.44
Compound (SMILES): CN(C)C(=O)C(C)(C)c1ccc2c(-c3ccc(F)cc3)cc(C(N)=O)nc2c1
InChIKey: LHDAQCXAFSYLBX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 379.44, ALogP 3.51, HBA 3, HBD 1, PSA 76.29, QED 0.75
Compound (SMILES): COc1ccc(C(=O)C2CCN(C(=O)c3cc(C)c(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIKey: NKNIQFHPQBRJKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) in presence of NADPH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.7, ALogP 4.4, HBA 7, HBD 1, PSA 115.63, QED 0.39
Compound (SMILES): COc1cccc(CC2NC(=O)CN(Cc3ccccc3)C2=O)c1
InChIKey: DYFKEEZDCXNGNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.38, ALogP 1.76, HBA 3, HBD 1, PSA 58.64, QED 0.91
Compound (SMILES): O=C1NC(N[C@H]2CCCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: RUQXGVGYNKIGJD-HWRLVWNTSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.02, HBA 6, HBD 3, PSA 86.61, QED 0.73
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccc(Cl)cc1
InChIKey: RMNVEYYZLLGXKE-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 727.17, ALogP 5.43, HBA 6, HBD 3, PSA 147.56, QED 0.24
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4ncoc4c3)c3ccccc3n2)c1
InChIKey: KMTPXTDJWHSVDA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 353.39, ALogP 4.89, HBA 6, HBD 1, PSA 76.73, QED 0.5
Compound (SMILES): Cc1cc(-c2cnc(C)nc2C2CCN(CC(=O)N3CCOCC3)CC2)on1
InChIKey: WPQVNXMKHXSMKX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-1,3-di-O-tolylguanidine from human sigma 2 receptor/TMEM97 transfected in sigma 1 receptor knockout HEK293 cell membranes assessed as inhibition constant measured after 120 mins by microbeta scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 385.47, ALogP 1.79, HBA 7, HBD 0, PSA 84.59, QED 0.79
Compound (SMILES): CN([C@@H]1CCCC[C@]1(O)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1
InChIKey: BANGFDNCERQQIE-CHWSQXEVSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 355.35, ALogP 2.68, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): COCc1cc(Cn2cc(-c3c(-c4ccc(Cl)cc4)nc4ccccn34)nn2)ccc1Cl
InChIKey: CAPHSHOCGMQMCA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.36, ALogP 5.76, HBA 6, HBD 0, PSA 57.24, QED 0.32
Compound (SMILES): O=C(O)/C=C/C(=O)O.[2H]C([2H])(Cc1c[nH]c2ccccc12)N(C)C
InChIKey: OHMVTPSXVQQKPA-IOHXQUACSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H] GR125743 from human recombinant 5-HT1B receptor expressed in human Chem-1 cells incubated for 90 mins by spectrophotometric analysis
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): Cn1ncc2c(NC3CC3(C)C)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AEXGWMSYMJARNE-MLCCFXAWSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.46, ALogP 2.69, HBA 7, HBD 3, PSA 93.68, QED 0.63
Compound (SMILES): O=C(Cc1cccnc1)N[C@@H](Cc1ccc(C(F)(F)F)cc1)Cc1nnn[nH]1
InChIKey: AYBFBKAFBVSPFS-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 390.37, ALogP 2.13, HBA 5, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CCCc1[nH]c(-c2cc(N)ccc2Cl)c2c1C(=O)CCCC2
InChIKey: YOEMPBAQUPZDDO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPI1
Assay: Binding affinity to BRD7 (unknown origin) assessed as dissociation constant by site-directed competition binding assay
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 316.83, ALogP 4.78, HBA 2, HBD 2, PSA 58.88, QED 0.63
Compound (SMILES): NC(=O)C1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: MKHLHLAXBRMALM-ZYMOGRSISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) incubated for 20 mins in presence of 33P-ATP
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 540.46, ALogP 3.65, HBA 7, HBD 2, PSA 119.03, QED 0.49
Compound (SMILES): CC(C)(C)NC(=O)NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2
InChIKey: DYNQKHKLYGOOQQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 442.58, ALogP 3.45, HBA 3, HBD 3, PSA 73.47, QED 0.67
Compound (SMILES): CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=C/c1ccc(C(=O)O)cc1
InChIKey: BASVBEFRHZKYIH-LICLKQGHSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 in presence of 800 uM NAD+ by fluorescence based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 423.88, ALogP 4.97, HBA 5, HBD 1, PSA 82.86, QED 0.6
Compound (SMILES): O=C(O)C1(c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(F)c2)CC1
InChIKey: GCJYSUDFMJUOKJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 10.66 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.27, ALogP 5.65, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@H]1NC(=O)c2cc(C#N)ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XQQIIPUPHPWBDF-CPBYAEMQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 945.08, ALogP -0.11, HBA 11, HBD 12, PSA 347.85, QED 0.05
Compound (SMILES): Nc1cccc(C(=O)NC2CCC(=O)NC2=O)c1
InChIKey: XOLLDBOOXRTMRB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 247.25, ALogP -0.2, HBA 4, HBD 3, PSA 101.29, QED 0.5
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4cccc(-c5nc6cc(F)c(F)cc6[nH]5)c4)n3)cc2nn1C
InChIKey: FSJBONLMIKLDFZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 496.53, ALogP 6, HBA 7, HBD 2, PSA 87.55, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(Br)ccn4)nn3)cs2)cc1
InChIKey: ARUJVRWEJKETKN-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at mouse P2X7 receptor expressed in HEK293 cells assessed as inhibition of ATP-induced receptor pore formation by propidium iodide dye uptake based fluorescence analysis
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 519.41, ALogP 2.88, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): Cc1cccc(Cl)c1C(=O)N1CCN(C(=O)c2ccc(CNc3n[nH]c4ccccc34)cc2)CC1
InChIKey: PBPXAHDTNPOCTO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 597.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 487.99, ALogP 4.74, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): CC(C)C[C@H](COC(C)(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: FRPUHWUHZZNNOB-GESOSKEOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.55, ALogP 3.94, HBA 6, HBD 2, PSA 75.61, QED 0.72
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccccc1)c1ncnc2[nH]c(-c3ccc(CO)cc3)cc12
InChIKey: KVBFMJDTLAIVSN-FIBGUPNXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.42, ALogP 3.75, HBA 4, HBD 2, PSA 65.04, QED 0.58
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1)NC(=O)CNCc1ccccc1
InChIKey: GGJOFASZTXGRHL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 1.69, HBA 5, HBD 2, PSA 76.66, QED 0.67
Compound (SMILES): CC(C)(O)CC(=O)N1CCc2cc(Nc3ncc(C(F)(F)F)c(NC[C@@H]4CCCNC4)n3)ccc2C1
InChIKey: LVXPQSZZYSQGLA-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using peptide substrate S1 and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 335.8 nM (pChEMBL 6.46999979019165)
Descriptors: MW 506.57, ALogP 3.7, HBA 7, HBD 4, PSA 102.41, QED 0.45
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccc(F)c(F)c2)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: GKIHDPUKDDKVKP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to TSPO (unknown origin)
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 443.95, ALogP 6.48, HBA 3, HBD 1, PSA 43.09, QED 0.37
Compound (SMILES): COCC1(F)CC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCN5CC6=C(c7ccc(Cl)cc7)CC(C)(C)C[C@H]6OCCCOC[C@@H]5C4)cc3N3CCCOc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])C1
InChIKey: UBKXEYWYQZYHNE-RMMGWCNMSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of human Bcl-2 expressed in Escherichia coli BL21(DE3) T1R cells preincubated under shaking condition for 1 min and measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 1041.64
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1
InChIKey: OAFSEOBYSMNKHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by FRET assay
Measurement: IC50 = 285.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 423.52, ALogP 4.57, HBA 4, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: IDQPCGBIDGMJNE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 24 hrs followed by substrate addition and measured after 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 68.7 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.11, ALogP 4.63, HBA 6, HBD 4, PSA 124.67, QED 0.17
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)N4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: XMBSMCIWNHQQQD-QCUYGVNKSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.44, ALogP -2.01, HBA 11, HBD 4, PSA 173.65, QED 0.36
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2CNCCO)c1
InChIKey: DSELNKYPNSPLEU-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD-L1 expressed in Escherichia coli strain BL21 assessed as dissociation constant by NMR spectroscopic analysis
Measurement: Kd < 1000 nM (pChEMBL 6)
Descriptors: MW 517.99, ALogP 5.65, HBA 6, HBD 2, PSA 87.4, QED 0.25
Compound (SMILES): O=C1CCC(c2ccc(OCc3ccc(CN4CCOCC4)cc3)cc2)C(=O)N1
InChIKey: GCYQZUHXMWPHJQ-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of ePL tagged GSPT1 degradation in human DF15 cells incubated for 20 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.47, ALogP 2.62, HBA 5, HBD 1, PSA 67.87, QED 0.76
Compound (SMILES): O=c1[nH]cnc2ccc(/C=C/c3ccccc3)cc12
InChIKey: VYVMXDBCNYURLK-VOTSOKGWSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of IP6K2 (unknown origin) incubated for 2 hrs in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 193000 nM (pChEMBL 3.7100000381469727)
Descriptors: MW 248.29, ALogP 3.09, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(-n4cncn4)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: BIOMLVRHYLMAGL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant
Measurement: Ki = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 598.6, ALogP 4.83, HBA 8, HBD 1, PSA 106.78, QED 0.31
Compound (SMILES): CN1C(=O)C(C(=O)NN)N(C)c2ccccc21
InChIKey: OIBQGCOMEWUAJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) preincubated for 5 mins followed by substrate and ATP addition and further incubated for 30 mins by HTRF assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 234.26, ALogP -0.54, HBA 4, HBD 2, PSA 78.67, QED 0.3
Compound (SMILES): O=c1[nH]c(N2CCCCC2)nc2nccc(/C=C/c3ccco3)c12
InChIKey: QKFRTLJTJHCXEK-VOTSOKGWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 322.37, ALogP 3.07, HBA 5, HBD 1, PSA 75.02, QED 0.8
Compound (SMILES): Cc1noc(C)c1COc1ccc(Cl)cc1C(=O)Nc1ccccc1
InChIKey: CWZDZGZZXPRYQN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of C-terminal His tagged AKR1C3 (unknown origin) expressed in Escherichia coli incubated for 10 mins by fluorometric analysis
Measurement: IC50 = 71.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(/C=C/C(=O)Nc2ccccc2N)nc1)c1ccccc1
InChIKey: KSYBGBJFUPVDFJ-CCEZHUSRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic diacetylated p53 (379-382 residues) (RHKK(Ac)K(Ac)AMC) as substrate
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 414.51, ALogP 4.69, HBA 4, HBD 3, PSA 97.11, QED 0.39
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(C)c5)cc4n3)cc2)CC1
InChIKey: VCCYOHCOICDUFL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-positive T cells assessed as increase in IL-2 release incubated for 48 hrs by AlphaLISA assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 398.51, ALogP 4.58, HBA 6, HBD 1, PSA 58.87, QED 0.55
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccccc3)c2n1
InChIKey: XYBQSRRFUUGKSB-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant in forskolin-stimulated human bronchial epithelial cells derived from primary CF assessed as increase in membrane expression in presence of GLPG2222 by measuring change in Ieq preincubated for 24 hrs followed by measured for 20 mins for every 2 mins by transepithelial clamp circuit (TECC) assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 538.67, ALogP 2.68, HBA 9, HBD 1, PSA 109.66, QED 0.51
Compound (SMILES): COC[C@@]1(N)CCCN(c2cnc(-c3cc(Cl)ccc3F)cc2Cn2cnc3c(N)ncnc32)C1
InChIKey: FUEGZWGKKBGDBO-XMMPIXPASA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: LC-MS/MS-Based NSD2 Enzymatic Assay: This assay employed LC-MS/MS technology to monitor the SAH production from the NSD2 enzymatic reaction. The enzymatic reaction was performed in white proxiplate plus 384-well microplate (Perkin Elmer). The reaction mixture (10 μL) were composed of 8 nM NSD2 [1-1365], 1 M SAM (USB, 10601) and 400 nM nucleosome (purified from mouse liver) in reaction buffer (20 mM Tris-HCl, pH at 8.0, 0.01% Tween 20, 10 mM MgCl2, 50 mM NaCl, 1 mM DTT, 1 mM TCEP (pH7.5)). After 90 min incubation at room temperature, 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH was added to stop the reaction.For the inhibition assay, compound solutions were transferred into the wells by Mosquito (TTP LabTech). The inhibition assays were carried out by preincubating various concentrations of the inhibitor with 5 uL reaction mixture containing 16 nM NSD2 [1-1365] and 2 uM SAM (USB, 10601) in reaction buffer. After 20 min preincubation, 5 uL solution containing 800 nM nucleosome (purified from mouse liver) in reaction buffer was added to initiate the reaction. The reaction was stopped by 3 μL quenching solution containing 2.5% TFA with 320 nM d4-SAH after 90 min.The SAH production from the enzymatic assays were monitored by LC-MS/MS on an API 4000 triple quadrupole mass spec with Turbolon Spray (Applied Biosystem) coupled with Prominenece UFLC(Shimazu). Liquid chromatography was performed on a Chromolith FastGradient HPLC column (RP-18e, 25-2 mm, from Merck) at a flow rate of 0.8 ml/min. The column was connected directly to the turbo ion electrospray operating in the positive-ion mode. Mobile phase A is 0.1% FA and 2% methanol in water and mobile phase B is 0.1% FA in ACN. Injection volume was 3 μl and the autosampler was kept at 4 degree. SAH and d4-SAH were simultaneously monitored. Data were acquired and processed by Analyst software.To quantify the formed SAH, d4-SAH was added as internal standard (IS). A series of SAH (Sigma, A9384) solution at varying concentration (1-500 nM in reaction buffer) was mixed with quenching solution mentioned above. Then LC-MS/MS was carried out on API 4000 LC/MS/MS system to detect both SAH and d4-SAH. The plot of SAH peak area/IS peak area vs SAH concentration was used to generate the normalization factor of SAH. The SAH production from real enzymatic reaction was derived from the standard curve of SAH. The down-limit of our system for the detection of SAH is around 1-2 nM, and the linear range can reach up to 500 nM.
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.98, ALogP 3.26, HBA 9, HBD 2, PSA 121, QED 0.42
Compound (SMILES): N#CCc1cnc(-c2ccc3ccccc3c2)n1-c1ccnc(N[C@H]2CCCN(C(=O)C3CC3)C2)n1
InChIKey: MIFPZJRPCSILQA-QHCPKHFHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.57, ALogP 4.36, HBA 7, HBD 1, PSA 99.73, QED 0.44
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccccc1.[I-]
InChIKey: UQIFOUORPWMOCM-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant by beta counter method
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 222.35, ALogP 2.94, HBA 1, HBD 0, PSA 9.23, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(C)n3Cc3ccc(C(F)(F)F)cc3)cc12
InChIKey: IXRCZLGBPPMVSP-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Binding affinity to CLK2 (unknown origin) assessed as dissociation constant by competitive binding assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 371.37, ALogP 4.51, HBA 4, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccc4c(c3)OCO4)c2)[C@H]1c1ccccc1
InChIKey: GFRSSGRWCRWPAK-CXDXLJMYSA-N
Target: Fatty acid-binding protein, brain (SINGLE PROTEIN), Homo sapiens
UniProt: O15540
Assay: Displacement of fluorescent probe ANS from FABP7 (unknown origin) assessed as inhibition constant by fluorescence based microplate reader analysis
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 491.54, ALogP 5.92, HBA 4, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): O=C1NC(N[C@H]2COCC[C@@H]2O)=N/C1=C\c1ccc2ncsc2c1
InChIKey: URXJBXVGNBGIJA-CGGDQNISSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.4, ALogP 0.86, HBA 7, HBD 3, PSA 95.84, QED 0.7
Compound (SMILES): CNc1cc(Nc2cccn(-c3ncccc3F)c2=O)nc2c(C(=O)N[C@@H]3CC[C@@]3(C)OC)cnn12
InChIKey: DYXHKXJLXNTKFI-MZNJEOGPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Binding affinity to JAK2 JH1 domain (unknown origin)
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 492.52, ALogP 2.5, HBA 10, HBD 3, PSA 127.47, QED 0.36
Compound (SMILES): CCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2)=C1C
InChIKey: OENWZQMRYIUFTH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 383.88, ALogP 4.69, HBA 3, HBD 0, PSA 46.61, QED 0.7
Compound (SMILES): COc1ccc(N(CC(F)(F)F)S(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: SCNJQFZSGJGVDA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as inhibition constant
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 547.55, ALogP 4.96, HBA 6, HBD 2, PSA 96.3, QED 0.43
Compound (SMILES): CO[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cn1)c1ccc(-c2ccc(OC(C)C)cc2)cc1.Cl
InChIKey: ALIABNSQAXJGBW-YYEJWEJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPB7
Assay: Displacement of [35S]GTPgammaS from mouse striatal membrane GPR88 incubated for 60 mins by radioligand binding assay
Measurement: EC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 491.61, ALogP 5.17, HBA 5, HBD 1, PSA 77.68, QED 0.42
Compound (SMILES): Cc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: CJARMIUZBYDZBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of 3-(3H) 1-(azetidin-1-yl)-2-(6- (4-fluoro-3-methyl-phenyl)pyrrolo-(3,2-6) pyridin-1yl)ethanone from GluN2B receptor in rat cortical membrane assessed as inhibition constant incubated for 2 hrs under shaking condition by liquid scintillator counter analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 351.29, ALogP 2.69, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): CCOC(=O)[C@]1(CS)N[C@@H](C(=O)O)C(C)(C)S1
InChIKey: PUOMKKVEJFJZFE-QUBYGPBYSA-N
Target: Metallo-beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: D1MEN9
Assay: Binding affinity to Metallo-beta-lactamase VIM-2 assessed as inhibition constant
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 279.38, ALogP 0.74, HBA 6, HBD 3, PSA 75.63, QED 0.52
Compound (SMILES): Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CC3(CCOC3)C2)cc1
InChIKey: ACLRNCDEYTZTFX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wildtype full length LRRK2 in HEK293 cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CC(C)[C@H](NC12CC3CC(CC(N)(C3)C1)C2)C(=O)N1Cc2ccccc2C1
InChIKey: OEKINQHMFQVBBQ-OSIZCDOHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.54, ALogP 3.19, HBA 3, HBD 2, PSA 58.36, QED 0.86
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cc(F)cc(NC(=O)CCCCCCN)c3)oc12
InChIKey: WKHUUAPNAUPBEU-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) using 7-ethoxyresorufin as substrate preincubated for 5 mins followed by NADPH addition incubated for 50 mins by EROD assay
Measurement: IC50 = 1463.33 nM (pChEMBL 5.829999923706055)
Descriptors: MW 522.57, ALogP 5.63, HBA 7, HBD 2, PSA 113.02, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc2cc1Nc1cc(cc(-c3ccn(C)n3)c1OC)CCOCc1cccc(n1)N2
InChIKey: ZEAJJEHCOSPUQW-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.54, ALogP 3.2, HBA 10, HBD 3, PSA 128.11, QED 0.4
Compound (SMILES): C[n+]1cncc(I)c1
InChIKey: XTDXNOKSMWTDMK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 C102S/C153S/C131S triple mutant (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hrs by fluorescence based method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 221.02, ALogP 0.51, HBA 1, HBD 0, PSA 16.77, QED 0.46
Compound (SMILES): Nc1nnc(-c2ccco2)cc1-c1ccccc1
InChIKey: XDZOPVBNIQCJCD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to SMARCA2 (unknown origin) assessed as dissociation constant by BROMOscan LeadHunter assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 237.26, ALogP 2.99, HBA 4, HBD 1, PSA 64.94, QED 0.74
Compound (SMILES): O=C(Nc1cccnc1)c1cc(C(F)(F)F)nc(-n2ccnc2)n1
InChIKey: ALAIYMDMURYRDI-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes preincubated for 5 mins in presence of substrate followed by NADPH addition and measured after 10 mins by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.26, ALogP 2.33, HBA 6, HBD 1, PSA 85.59, QED 0.79
Compound (SMILES): CN1CC[C@H](NC(=O)[C@H]2O[C@@H](n3cc(-c4ccn(C)n4)c4c(N)ncnc43)[C@H](O)[C@@H]2O)C1
InChIKey: WKJFWQDWRXBVAI-DUBGADTFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP -1.15, HBA 11, HBD 4, PSA 156.58, QED 0.39
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccccc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: ZFHLKLQIDSNDHN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 3.41 nM (pChEMBL 8.470000267028809)
Descriptors: MW 566.03, ALogP 6.73, HBA 7, HBD 2, PSA 97.84, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(C(F)(F)F)cc1
InChIKey: DANBLBWVACCFGQ-OAHLLOKOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in African green monkey COS7 cells co-expressing G-protein in presence of CP55940 by IP3 assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 586.41, ALogP 6.46, HBA 6, HBD 2, PSA 101.38, QED 0.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: ALLSOGQLAFFHKM-VQKAUQHZSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Binding affinity to human ACE2 assessed as inhibition constant by surface plasmon resonance analysis
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 2134.55
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3O)c(=O)c3ccccc32)cc1
InChIKey: NMIAETUCWFKGKM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were determined. HDAC 1 to 11 can be assayed by using acetylated AMC-labeled peptide substrate. The Substrate 1, a fluorogenic peptide from p53 residues 379-382 (RHKKAc) is used for all MAC 1 to 11 but HDAC8, which has a substrate II (RHKAcKAc), a fluorogenic diacyl peptide based on residues 179-382 of p53. Compounds were tested in 10-dose 1050 mode in duplicate with 3-fold serial dilution starting at 10 uM.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): C[C@@]1(N2CCC(c3cc4cc(NC(=O)C5CC56CC6)ncc4cc3Cl)CC2)COC[C@@H]1O
InChIKey: ZUOYPKKUCQORTM-QYNLNAJJSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of recombinant human full length MARK3 expressed in insect cells using CHKtide as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 15 mins in the presence of ATP by scintillation based radiometric LeadHunter assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.99, ALogP 3.96, HBA 5, HBD 2, PSA 74.69, QED 0.73
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)OCCCCCCCNC(=O)c1ccc3ncc(n3n1)C#C2
InChIKey: LYXIOTQYDYQDCB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G667C mutant (unknown origin) expressed in baculovirus expression system Sf9 cells using Ser/Thr 06 as peptide substrate incubated for 1 hr in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 8.08 nM (pChEMBL 8.09000015258789)
Descriptors: MW 610.04, ALogP 6.43, HBA 6, HBD 2, PSA 97.62, QED 0.26
Compound (SMILES): COc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: SYFLFCXAJNSJDI-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full length His-tagged METTL3 co-expressed with full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using (5'P-UACACUCGAUCUGGACUAAAGCUGCUC-3') as substrate pre-treated for 60 mins followed by substrate addition and measured for 1 hr by RapidFire mass spectrometry analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 442.53, ALogP 3.42, HBA 8, HBD 2, PSA 97.95, QED 0.38
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)c2ccc(C)s2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZCZSJYUQIMCWOG-FCSANXPSSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of FKBP51 (unknown origin) expressed in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 817.01, ALogP 7.24, HBA 12, HBD 0, PSA 114.46, QED 0.09
Compound (SMILES): O=C1NC(NC2CCCCC2(F)F)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DCJOTKUJWJFCSP-GHXNOFRVSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.41, ALogP 3.29, HBA 5, HBD 2, PSA 66.38, QED 0.81
Compound (SMILES): COCCN1C(=O)CC(c2ccc(Cl)cc2)C(C(=O)OCc2ccccc2OC(F)(F)F)=C1C
InChIKey: VYXYRDQIAOQQAX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 receptor expressed in HEK293 cells cotransfected with pCMV AC6-TGR5 assessed as activation of intracellular cAMP production incubated overnight by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 497.9, ALogP 5.22, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): COC(=O)[C@@H](N)CCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: UGMFITXTVCKADG-GPNFVODBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using fluorescein-poly GT and ATP as substrates preincubated for 10 mins followed by substrate addition and measured after 40 mins by LanthaScreen assay
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 474.48, ALogP -1.96, HBA 13, HBD 5, PSA 205.66, QED 0.24
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(-c1cccc3ccccc13)n2C
InChIKey: HQKOXVDUAHSOBU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodoMLT from human MT1 receptor expressed in mouse NIH3T3 cells incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 372.47, ALogP 4.69, HBA 3, HBD 1, PSA 43.26, QED 0.55
Compound (SMILES): CC(c1ccccc1)n1cc(-c2cccc3cn[nH]c23)c(=O)[nH]c1=O
InChIKey: NGIUEWQDJPVTOK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of wild type c-MET (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.36, ALogP 2.69, HBA 4, HBD 2, PSA 83.54, QED 0.6
Compound (SMILES): COc1ccc(-c2cc(CC3CCCCC3)nc(N3CCN(C)CC3)c2)cc1
InChIKey: SHMYSMSWOPTUHS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 < 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 379.55, ALogP 4.63, HBA 4, HBD 0, PSA 28.6, QED 0.76
Compound (SMILES): CSc1nccn1-c1ccc(C(=O)O)cc1
InChIKey: ZCICHLBTRTUUKQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Inverse agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.28, ALogP 2.29, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CCOc1cc2nn(CC(=O)N3CCOCC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: VDZFJGBNFBEPBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using midazolam as substrate by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.44, ALogP 2.96, HBA 7, HBD 1, PSA 98.58, QED 0.59
Compound (SMILES): CCC[C@@H](C(=O)Nc1ccc(C(N)=O)c(F)c1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(C(F)F)nn2)cc1=O
InChIKey: WZUXJAUBKKDABN-QFIPXVFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition Assay: The factor XIa inhibition of the substances according to the invention is determined using a biochemical test system which utilizes the reaction of a peptidic factor XIa substrate to determine the enzymatic activity of human factor XIa. Here, factor XIa cleaves from the peptic factor XIa substrate the C-terminal aminomethylcoumarin (AMC), the fluorescence of which is measured. The determinations are carried out in microtitre plates.Test substances are dissolved in dimethyl sulphoxide and serially diluted in dimethyl sulphoxide (3000 μM to 0.0078 μM; resulting final concentrations in the test: 50 μM to 0.00013 μM). In each case 1 μl of the diluted substance solutions is placed into the wells of white microtitre plates from Greiner (384 wells). 20 μl of assay buffer (50 mM of Tris/HCl pH 7.4; 100 mM of sodium chloride; 5 mM of calcium chloride; 0.1% of bovine serum albumin) and 20 μl of factor XIa from Kordia (0.45 nM in assay buffer) are then added successively. After 15 min of incubation, the enzyme reaction is started by addition of 20 μl of the factor XIa substrate Boc-Glu(OBzl)-Ala-Arg-AMC dissolved in assay buffer (10 μM in assay buffer) from Bachem, the mixture is incubated at room temperature (22° C.) for 30 min and fluorescence is then measured (excitation: 360 nm, emission: 460 nm).
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 588.97, ALogP 4.91, HBA 8, HBD 2, PSA 134.13, QED 0.27
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncn(C)c3c2)C(=O)N1C
InChIKey: AKTCVLPOZVXXJU-GESOSKEOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 235.9 nM (pChEMBL 6.630000114440918)
Descriptors: MW 369.47, ALogP 2.39, HBA 6, HBD 1, PSA 71.75, QED 0.79
Compound (SMILES): [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc3c(c2)CCO3)c2ccc(OC)cc12)C(=O)O
InChIKey: MMKWEHLTLWLVDJ-RJSZUWSASA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin)
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 401.44, ALogP 2.84, HBA 6, HBD 1, PSA 94.83, QED 0.68
Compound (SMILES): CCc1ccccc1OC[C@@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: MBVZCWDDTQDBJD-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells co-expressing CRE-SPAP reporter gene assessed as CRE-SPAP production measured after 5 hrs incubation
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.54, ALogP 4.8, HBA 3, HBD 2, PSA 41.49, QED 0.46
Compound (SMILES): O=C(O)c1ccc(-c2cccc(F)c2)o1
InChIKey: ZFRKHCKKEAQDIB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92570
Assay: Agonist activity at human NOR-1 LBD transiently transfected in HEK293T cells incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.17, ALogP 2.78, HBA 2, HBD 1, PSA 50.44, QED 0.82
Compound (SMILES): O=C1NC(N[C@@H](CO)CC2CC2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PEICIAVUWSXRGP-KXQKXUNCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 342.42, ALogP 1.87, HBA 6, HBD 3, PSA 86.61, QED 0.72
Compound (SMILES): NC12CC3CC(C1)CC(NCC(=O)N1Cc4ccccc4C1)(C3)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ZQUMUXSGKIACDN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human seminal plasma DPP4 using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.46, ALogP 2.17, HBA 3, HBD 2, PSA 58.36, QED 0.9