lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CC[C@](C)(O)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BVBRUQYHUXKZMQ-UNDMJTHNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 456.63, ALogP 7.05, HBA 2, HBD 2, PSA 40.46, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)cn1
InChIKey: VQCMXFGNJGXFMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human full-length His-tagged ABL1 cytoplasmic domain expressed in baculovirus expression system using Tyr 02 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 495.55, ALogP 4.15, HBA 5, HBD 1, PSA 53.4, QED 0.55
Compound (SMILES): O=C(Cc1ccccc1F)Nc1nc(-c2ccccc2)cs1
InChIKey: CGBKQYWTWJTWQN-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin) using C22-acyl-CoA as substrate by radiometric enzyme assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 312.37, ALogP 4.13, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): CCCCCc1nc(C2CCN(CCCCc3cn(C(C)C)c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: MIAWLKZKMAUOLH-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 662.32, ALogP 10.66, HBA 6, HBD 0, PSA 59.01, QED 0.11
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2c2oc(-c3ccc(F)cc3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1
InChIKey: SBWFYUHMCHTQJT-JWQCQUIFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human Cathepsin K
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 562.67, ALogP 4.83, HBA 7, HBD 1, PSA 116.3, QED 0.46
Compound (SMILES): NNC(=O)c1nc(-c2ccc(C(F)(F)F)nc2)cc(-c2ccc(O)c(F)c2)n1
InChIKey: HUJKXPUONKIYRX-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Mus musculus
UniProt: E9Q6R7
Assay: Modulation of mouse Utrophin in mouse myoblast expressing LUmdx assessed as upregulation of utrophin mRNA expression incubated for 24 hrs by cell-based luciferase reporter assay
Measurement: EC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 393.3, ALogP 2.67, HBA 6, HBD 3, PSA 114.02, QED 0.27
Compound (SMILES): NC(=O)c1cccc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c1
InChIKey: LFQALMZTRPBUMF-QJNOEOSXSA-N
Target: NAD kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95544
Assay: Inhibition of human NADK by HPLC analysis
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 646.44, ALogP -0.73, HBA 16, HBD 7, PSA 294.15, QED 0.13
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
InChIKey: SSBNXBNLHNAOEG-XMHGGMMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition for 1 hr in presence of ATP by fluoroscence based assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 430.48, ALogP 4.26, HBA 4, HBD 2, PSA 88.32, QED 0.47
Compound (SMILES): COc1ccc(C2(C(=O)N3CCC[C@@H]3C(=O)Nc3cccc4[nH]ncc34)CCCC2)cc1
InChIKey: KRGAGJKQQRBFEC-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.52, ALogP 4.01, HBA 4, HBD 2, PSA 87.32, QED 0.64
Compound (SMILES): CC(C)n1ccc2nc(Nc3ccc4cnn(C(C)C)c4c3)nc(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c21
InChIKey: GCAMIKPVHNEXFM-YHFSLCLQSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 484.61, ALogP 4.77, HBA 8, HBD 3, PSA 115.68, QED 0.33
Compound (SMILES): CN(C)C(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
InChIKey: SVWDQRDLDOJCJH-ICFXLVBESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate in presence of ATP by caliper electrophoresis method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 568.66, ALogP 4.96, HBA 9, HBD 1, PSA 126.19, QED 0.24
Compound (SMILES): CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cn1
InChIKey: YBZCVYGFJKBCMH-WYNLMZEZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at Gal4-fused human FXR in HEK293 cells incubated for 15 min by luciferase reporter assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 627.71, ALogP 6.55, HBA 8, HBD 1, PSA 114.47, QED 0.3
Compound (SMILES): Cc1ccc(NS(=O)(=O)C2CC2)c(C(=O)Nc2ccccc2OCC(F)(F)F)c1
InChIKey: QYQMZGWSNSYHHI-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 expressed in HEK293 cells in presence of BAM8-22 by Fluo4-dye based FLIPR assay
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 428.43, ALogP 4.09, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c2OC(Sc2cccc(Cl)c2)CC3=O)[C@@H](O)C1
InChIKey: RGUMWBKZFNSFGI-GTDUKUAFSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 435.93, ALogP 3.61, HBA 7, HBD 3, PSA 90.23, QED 0.68
Compound (SMILES): C=CCc1cc(-c2cc(CC=C)c3oc(SCc4nnc(-c5ccccc5C)o4)nc3c2)c2oc(SCc3nnc(-c4ccccc4C)o3)nc2c1
InChIKey: VRZJNFQPBOVHPK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate reader analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 724.87, ALogP 10.39, HBA 12, HBD 0, PSA 129.9, QED 0.08
Compound (SMILES): Nc1nc(-c2ccoc2)c2ccccc2n1
InChIKey: FLSAHBDOOINLML-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membrane incubated for 1 hr by microplate beta scintillation counting based radioligand inhibition assay
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 211.22, ALogP 2.47, HBA 4, HBD 1, PSA 64.94, QED 0.67
Compound (SMILES): O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c2c(N3CCOCC3)nc(Cl)nc21)Nc1ccc(Cl)cc1
InChIKey: ZKPPECAMJDRQNC-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells assessed as reduction in alphabeta-MeATP-induced intracellular Ca2+ influx pretreated with compound followed by alphabeta-MeATP addition and measured by Fluo-4 dye fluorescence analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 547.83, ALogP 4.08, HBA 8, HBD 1, PSA 94.28, QED 0.37
Compound (SMILES): NC1=C(CCCc2ccccc2)C(=O)N(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C2=NCCN21
InChIKey: SCDNMWMDUGGGSO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 494.6, ALogP 3.73, HBA 6, HBD 3, PSA 117.05, QED 0.41
Compound (SMILES): CCCCNC(CO)c1cc(F)c(N)c(Br)c1.Cl
InChIKey: IOAOMLUGMBVNBD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at beta2 adrenoceptor (unknown origin) expressed in HEK293 cells assessed as cAMP accumulation incubated for 60 mins by microplate reader analysis
Measurement: EC50 = 1513 nM (pChEMBL 5.820000171661377)
Descriptors: MW 305.19, ALogP 2.59, HBA 3, HBD 3, PSA 58.28, QED 0.56
Compound (SMILES): COC(=O)c1cc(NCc2ccccc2[N+](=O)[O-])c2cn[nH]c2c1
InChIKey: HQCADLWNIILIHV-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.31, ALogP 2.87, HBA 6, HBD 2, PSA 110.15, QED 0.42
Compound (SMILES): CNC(=N)NCCCCNC(=O)Nc1ccc2cc(C(=O)OC)cc(O)c2c1
InChIKey: MWTUNLXZWMSBAZ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human PRMT1 assessed as residual activity using biotinylated histone H4 (1 to 21) as substrate incubated for 60 mins in presence of SAM by AlphaLISA method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 387.44, ALogP 1.98, HBA 5, HBD 6, PSA 135.57, QED 0.19
Compound (SMILES): Cc1ccc2c(Cc3nnc(-c4ccccc4)c(-c4ccccc4)n3)c[nH]c2c1
InChIKey: KEJGNXXNSMRDGC-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.46, ALogP 5.59, HBA 3, HBD 1, PSA 54.46, QED 0.44
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cc(C)cc(C)c2)n1
InChIKey: NFYFHIYCXVTDHJ-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.41, ALogP 2.7, HBA 5, HBD 2, PSA 92.67, QED 0.76
Compound (SMILES): Cc1cc(Br)cc(C)c1OCC(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: SJVAIPRSGJQDIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 445.4, ALogP 4.47, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(Cl)ccc1F
InChIKey: KRGBZPLYHWJQBD-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 8770 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.25, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.57
Compound (SMILES): CN(C)Cc1ccc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)cc1
InChIKey: KCSVXFVJXLVYFS-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: EED-H3K27Me3 Peptide Competition Binding Assay by AlphaScreen: To assess the compounds potency in the EED-H3K27Me3 competition binding assay, compounds were serially diluted 3-fold in DMSO to obtain a total of twelve concentrations. Then compounds at each concentration (75 nL of each) were transferred by Mosquito into a 384-well Perkin Elmer ProxiPlate 384 plus plates. 8 uL of solutions containing 30 nM EED (1-441)-His protein and 15 nM biotin-H3K27Me3 (19-33) peptide in the buffer (25 mM HEPES, pH 8, 0.02% Tween-20, 0.5% BSA) were added to the wells and then incubated with compound for 20 min. AlphaScreen detection beads mix was prepared immediately before use by mixing nickel chelate acceptor beads and streptavidin donor beads in a 1:1 ratio (Perkin Elmer, Product No. 6760619C/M/R) into the buffer described above. Then 4 μL of detection beads mix was added to the plate and incubate in the dark at the rt for 1 h. The final concentration of donor and acceptor beads was 10 μg/mL for each. Plates were read on EnVision (PerkinElmer) using the AlphaScreen setting adapted for optimal signal detection with a 615 nm filter, after sample excitation at 680 nm. The emission signal at 615 nm was used to quantify compounds inhibition. AlphaScreen signals were normalized based on the reading coming from the positive (maximum signal control) and negative controls (minimum signal control) to give percentage of activities left. The data were then fit to a dose response equation using the program Helios (Novartis) to get the IC50 values. Helios is a Novartis in-house assay data analysis software using the methods described by Normolle, D. P., Statistics in Medicine, 12:2025-2042 (1993); Formenko, I. et al, Computer Methods and Programs in Biomedicine, 82, 31-37 (2006); Sebaugh, J. L., Pharmaceutical Statistics, 10:128-134 (2011); Kelly, C. et al., Biometrics, 46(4):1071-1085 (1990); and Kahm, M. et al., Journal of Statistical Software, 33(7): (2010) (grofit: Fitting Biological Growth Curves with R, pages 1-21, available at http://www.jstatsoft.org/).Each compound was counterscreened to determine if it interfered with the AlphaScreen beads. Compounds were diluted as described in the preceding section, and the assay was performed by adding 12 μL of 10 nM biotin-miniPEG-His6 peptide in the above buffer and incubating for 20 min at rt prior to addition of the beads to 10 μg/mL each. The plates were then incubated for 1 h at rt in dark before being read on EnVison.
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 400.49, ALogP 3.4, HBA 7, HBD 1, PSA 67.58, QED 0.54
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2)CC1
InChIKey: HVFXPEBKEOLHEC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 436.53, ALogP 4.02, HBA 4, HBD 2, PSA 66.37, QED 0.61
Compound (SMILES): CCCCC1OC(=O)c2cc(OCc3ccc(CN4CCCCC4)c(O)c3)ccc21
InChIKey: KAFBBPBROARMRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE by Ellman's method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.53, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.6
Compound (SMILES): C=C(Cl)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: ANUFNSMCYNDJKN-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated for 10 mins by caliper mobility shift assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 474.95, ALogP 4.78, HBA 7, HBD 1, PSA 99.16, QED 0.42
Compound (SMILES): CCCCCCN1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(C(N)=O)cc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1=O
InChIKey: BAZMLACBMMNXOV-RCWIFLETSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant NNMT (1 to 264 residues) expressed in Escherichia coli BL21 (DE3) cells using S-adenosyl-L-methionine and NAM as substrate incubated for 22 to 24 hrs by RapidFire Mass Spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1135.36
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Sc3cnc(N4CCC(C)(N)CC4)cn3)nc2n1C1CCCC1
InChIKey: GVCQNZMEWRAQES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.64, ALogP 3.51, HBA 9, HBD 1, PSA 106.06, QED 0.55
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)cc4)c2)CCN(S(C)(=O)=O)C3)c1
InChIKey: ALJSJMWTWURDRK-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 2486 nM (pChEMBL 5.599999904632568)
Descriptors: MW 797.4, ALogP 5.7, HBA 10, HBD 2, PSA 162.22, QED 0.13
Compound (SMILES): COC(=O)c1ccc2[nH]c(-c3[nH]c(C)c(C(C)=O)c3C)nc2c1
InChIKey: OMYJYWTUHHDHCA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.34, ALogP 3.16, HBA 4, HBD 2, PSA 87.84, QED 0.57
Compound (SMILES): CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1
InChIKey: CZZCAOGIEGXMBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.35, ALogP 3.09, HBA 5, HBD 2, PSA 70.9, QED 0.61
Compound (SMILES): CCOP(=O)(Cc1ccc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1)OCC
InChIKey: LNOWCVBXLPGOQS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 0.3146 nM (pChEMBL 9.5)
Descriptors: MW 553.02, ALogP 6.57, HBA 9, HBD 2, PSA 119.51, QED 0.24
Compound (SMILES): CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1
InChIKey: XQHIDECQDHTFCG-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cell membrane using [1-14C]decanoyl-CoA and 1,2-didecanoyl-sn-glycerol as substrates assessed as incorporation of [1-14C]decanoyl into triacylglycerol preincubated for 120 mins followed by substrate addition and measured after 40 mins by scintillation counting method
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 409.45, ALogP 2.63, HBA 8, HBD 2, PSA 119.35, QED 0.58
Compound (SMILES): COc1cc(-c2cc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3s2)cnc1OC
InChIKey: NWEPOBGFMVZODN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 425.51, ALogP 3.19, HBA 8, HBD 1, PSA 89.47, QED 0.65
Compound (SMILES): Cc1c2cc(cc1C(=O)Nc1cc(Cl)cc(C(F)(F)F)c1)NC(=O)CCCCCCCN[C@H]1CCCN(C1)c1ccc3ncc(n3n1)C#C2
InChIKey: KPWHILWGQVFQJF-MHZLTWQESA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal hexahistidine tagged TRKA (485 to 795 residues) (unknown origin) expressed in Sf9 cells using Ser/Thr 06 peptide as substrate incubated for 1 hr in presence of 400 uM ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 238.5 nM (pChEMBL 6.619999885559082)
Descriptors: MW 692.19, ALogP 7.21, HBA 7, HBD 3, PSA 103.66, QED 0.19
Compound (SMILES): COc1ccc2cc(/C=N/Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)ccc2c1
InChIKey: FCYOHUSDDWIAOC-WSDLNYQXSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 404.45, ALogP 5.33, HBA 7, HBD 1, PSA 89.65, QED 0.27
Compound (SMILES): COc1ccc(Cn2cc(CCC(=O)Nc3ccc(N4CC[C@@H](Nc5nnc(NC(=O)Cc6ccccn6)s5)C4)nn3)nn2)cc1OC
InChIKey: ZTYJNWKUWHHOSO-JOCHJYFZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 35.72 nM (pChEMBL 7.449999809265137)
Descriptors: MW 670.76, ALogP 2.82, HBA 15, HBD 3, PSA 187.09, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCN(C(=O)c2cc(-c3ccccc3)[nH]n2)C1)C1CC1
InChIKey: XFKHWZCRCSEFMQ-CQSZACIVSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) incubated for 30 mins by HRTF assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 324.38, ALogP 1.82, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21
InChIKey: CYORWDWRQMVGHN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET kinase using IGF1Rtide as substrate incubated for 40 mins and measured by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.43, ALogP 5.46, HBA 6, HBD 3, PSA 110.75, QED 0.34
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1O
InChIKey: GTBOHADCRSTJAO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 43.49 nM (pChEMBL 7.360000133514404)
Descriptors: MW 435.43, ALogP 1.22, HBA 6, HBD 3, PSA 136.9, QED 0.62
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: KALNIDQATFQWSC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.72, ALogP 3.32, HBA 9, HBD 4, PSA 148.48, QED 0.16
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)c(F)c4)c23)CC1
InChIKey: NBBFVRQHNUWIGY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.64, ALogP 5.79, HBA 4, HBD 2, PSA 90.98, QED 0.3
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(/C=C/C(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: ZXQSXNIYYZXAOV-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 515.59, ALogP 5.3, HBA 8, HBD 2, PSA 112.77, QED 0.18
Compound (SMILES): CN(C)[C@@H]1C[C@@H]2CCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: XVVMBWSNIMBCCY-MAZHCROVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane measured by competitive radioligand receptor binding assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.28, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=S)n1
InChIKey: YAKPLJYENARVMF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotinylated substrate incubated for 1 hr in the presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.16, ALogP 6.3, HBA 8, HBD 2, PSA 65.55, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1
InChIKey: LCRTUEXVVKVKBD-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Competitive inhibition of ATM (unknown origin) measured by ATP-competitive binding assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 328.38, ALogP 3.42, HBA 4, HBD 1, PSA 59.29, QED 0.63
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCC(=O)NO)c4)nc3c2)c1
InChIKey: YTHRBLRSHNEQKN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 547.66, ALogP 4.32, HBA 10, HBD 3, PSA 126.66, QED 0.12
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(O)c4c(cccc4OC)NC3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: QXFXDJATKPXTFF-GQFFIINBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.52, ALogP 2.5, HBA 7, HBD 2, PSA 80.26, QED 0.43
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(C#N)ccc2S1
InChIKey: RSGPIJJGDJMIFT-AWEZNQCLSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.33, ALogP 1.33, HBA 5, HBD 2, PSA 98.74, QED 0.77
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC3CCCC3)n2)cc1
InChIKey: LXYQXXIGRGAYBE-IBGZPJMESA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 25010 nM (pChEMBL 4.599999904632568)
Descriptors: MW 426.52, ALogP 3.89, HBA 8, HBD 3, PSA 118.13, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C4CCCCC4)CC3)cc2c1
InChIKey: ZVWPOIUAPXDLMB-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Activation of human EAAT2 overexpressed in MDCK cells assessed as glutamate reuptake incubated for 5 mins by LCMS assay
Measurement: EC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 527.67, ALogP 3.81, HBA 8, HBD 1, PSA 92.17, QED 0.37
Compound (SMILES): CN1Cc2cc(S(=O)(=O)Nc3cc(C(F)(F)F)ccc3F)ccc2NC1=O
InChIKey: RVEZMXITVAMOIF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated histone H4 peptide from human recombinant N-terminal GST-tagged BRD4 BD1 (49 to 170 residues) expressed in Escherichia coli expression system incubated for 30 mins by AlphaScreen assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 403.36, ALogP 3.62, HBA 3, HBD 2, PSA 78.51, QED 0.77
Compound (SMILES): O=S(=O)(O)c1cccc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)O)c3)n2)c1
InChIKey: JZQISQSLZYITJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Binding affinity to influenza A/Beijing/262/95 H1N1 neuraminidase expressed in baculovirus expression system using sialyl-lactose as substrate
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 457.88, ALogP 2.51, HBA 9, HBD 4, PSA 171.47, QED 0.4
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(NC(=O)C4CC(=O)N(Cc5ccccn5)C4)cc3)n2)cc1
InChIKey: GLPMCKQSUGUBQB-UHFFFAOYSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Antagonist activity at human RXFP3 expressed in CHO-K1 cells assessed as forskolin-induced cAMP accumulation measured after 30 mins in presence of relaxin-3 by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 4.09, HBA 6, HBD 1, PSA 101.22, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CCc2ccc(O)cc21
InChIKey: CGYOAGWOOIIIMA-KPKJPENVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.19, ALogP 4.91, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): Nc1ccc(Oc2cccc(NC(=O)Nc3cccc(Cl)c3)c2)cn1
InChIKey: VDEJVUKTKMVUBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) assessed as inhibition rate
Measurement: IC50 = 192.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 354.8, ALogP 4.75, HBA 4, HBD 3, PSA 89.27, QED 0.63
Compound (SMILES): COc1ccc(C2CC(c3ccc(Br)cc3)=NN2c2ccc(S(N)(=O)=O)cc2)c(OC)c1OC
InChIKey: LYRYSOBBZZXIJN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 546.44, ALogP 4.48, HBA 7, HBD 1, PSA 103.45, QED 0.47
Compound (SMILES): CCCCCc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)O)C4)cc3)nn2)cc1
InChIKey: HMJTZCQXBXCWNX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 404.51, ALogP 4.18, HBA 5, HBD 1, PSA 71.25, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
InChIKey: CPABGUGYJUCMNR-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed in Baculovirus incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 386.46, ALogP 3.05, HBA 4, HBD 2, PSA 74.33, QED 0.72
Compound (SMILES): Cn1c(-c2ccccc2)nc2cc(C(=O)O)ccc21
InChIKey: YYXKMYJCGBXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 252.27, ALogP 2.94, HBA 3, HBD 1, PSA 55.12, QED 0.76
Compound (SMILES): COc1cccc(-n2nc(C(=O)O)cc2O)c1
InChIKey: IQBRWLPOYHHFPI-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 234.21, ALogP 1.28, HBA 5, HBD 2, PSA 84.58, QED 0.84
Compound (SMILES): CC(C)=CC1CC(C)(CCO)Oc2c1c(=O)n(C)c1ccncc21
InChIKey: UWBRTHFWVVOGCT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H-GMP] or [3H-AMP] as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.41, ALogP 2.91, HBA 5, HBD 1, PSA 64.35, QED 0.88
Compound (SMILES): COc1ccc(-c2cn3ccc(N4CCN(C(=O)C5CCCC5)CC4)cc3n2)c(O)c1
InChIKey: INUHYNOMCKJNQX-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-blue hTLR9 cells assessed as inhibition of CpGB-induced NFkappaB activation preincubated with compound for 1 hrs followed by CpGB addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.51, ALogP 3.55, HBA 6, HBD 1, PSA 70.31, QED 0.7
Compound (SMILES): Cc1cc(C)c(C(=O)c2sc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N)c(C)c1
InChIKey: HZPVUKVIGLCUPG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 435.6, ALogP 4.38, HBA 7, HBD 2, PSA 74.49, QED 0.58
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(C(=O)c2ccc(-c3nc(-c4ccc(C(F)(F)F)cc4)no3)nc2)CC1
InChIKey: ZTQSZCULJCIUCM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 591.47, ALogP 5.31, HBA 7, HBD 0, PSA 101.66, QED 0.29
Compound (SMILES): CCCCc1sc(C2CCN(Cc3cn(C)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: IRBINRUCHSCKJF-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 595.21, ALogP 9.34, HBA 6, HBD 0, PSA 54.08, QED 0.17
Compound (SMILES): COc1ccc(CN2CCOc3cc(-c4cnc5[nH]ccc5c4)ccc3C2=O)cc1
InChIKey: OMGKPCSKYHERKV-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate in presence of ATP incubated for 40 mins by radiometric based scintillation method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 399.45, ALogP 4.27, HBA 4, HBD 1, PSA 67.45, QED 0.56
Compound (SMILES): NC(=S)c1ccc(C(=O)OC(CCCN2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MMCCIZYTFHFNAC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 541.09, ALogP 5.78, HBA 5, HBD 2, PSA 75.79, QED 0.26
Compound (SMILES): O=C(c1ccc(-c2nc(-c3ccccc3)no2)nc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIKey: MJVMFQDUROVEHD-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of human recombinant STAT3 (127 to 722 residues) transcriptional activity expressed in HEK293T cells in presence of IL-6 by Dual-luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.52, ALogP 4.7, HBA 7, HBD 0, PSA 84.59, QED 0.35
Compound (SMILES): CCC(C)[C@@H](CC(=O)[C@H](CC(=O)OCc1ccccc1)Cc1ccccc1)C(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: HSYXBPBAZRXRJE-CBHNQEKLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 578.73, ALogP 4.56, HBA 6, HBD 2, PSA 132.63, QED 0.25
Compound (SMILES): O=C(O)c1cc(O)n(-c2ccc(CS(=O)(=O)NCc3cccc(F)c3)cc2)n1
InChIKey: YEKVKLMMNFXFKN-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of human recombinant ALKBH5 (66 to 292 residues) expressed in Escherichia coli BL21 (DE3) cells using FAM-labeled ssRNA (5'-CUCGAUACG(m^6A) UCCGGUCAAA-3') as substrate incubated for 60 mins by fluorescence polarization assay
Measurement: IC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 405.41, ALogP 2.03, HBA 6, HBD 3, PSA 121.52, QED 0.55
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: VFZODBXJSGOJQT-ARNRTBJWSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human human NOD2 expressed in HEK-Blue NOD2 reporter cells by colorimetry based SEAP assay
Measurement: EC50 = 1085 nM (pChEMBL 5.960000038146973)
Descriptors: MW 589.69, ALogP 2.38, HBA 9, HBD 4, PSA 169.36, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12
InChIKey: FCNFJRRMUAOHKI-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant full length ATR using GST-cMyc-p53 as substrate incubated for 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 424.51, ALogP 4.4, HBA 6, HBD 1, PSA 71.86, QED 0.46
Compound (SMILES): Cc1ccc(Cn2cc(COc3ccc(Nc4ncnc5[nH]ccc45)cc3)nn2)cc1
InChIKey: DEDYXUZRXHYGLM-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 411.47, ALogP 4.23, HBA 7, HBD 2, PSA 93.54, QED 0.42
Compound (SMILES): COc1cccc(F)c1CNc1ccc(-c2cnc(C)nc2C)c2nncn12
InChIKey: OHVGZODROPSVRZ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of alpha2c adrenergic receptor (unknown origin)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 378.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.23, QED 0.57
Compound (SMILES): COc1ccc2cc([C@H](C)C(=O)Sc3ncccn3)ccc2c1
InChIKey: FMGXNJCBIWEVBB-LBPRGKRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant his tagged SARS CoV-2 main protease expressed in Escherichia coli BL21 using Boc-Abu-Tle-Leu-Gln-AMC37 as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition measured after 60 mins by FRET based assay
Measurement: IC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 324.41, ALogP 4.06, HBA 5, HBD 0, PSA 52.08, QED 0.53
Compound (SMILES): Cc1ccccc1N1CCN(CCC(=O)Nc2nc3c(C)cccc3s2)CC1
InChIKey: CZYWSXAIWGJPTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChe using acetylthiocholine iodide as substrate incubated for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 394.54, ALogP 4.06, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)C1CN(c2cn[nH]c(=O)c2Cl)C1
InChIKey: WIDGUZGWNWKUBA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.76, ALogP 2.19, HBA 4, HBD 2, PSA 78.09, QED 0.84
Compound (SMILES): Fc1ccc(Cl)c(-c2ccc(NC[C@H]3CC34CCN(CC3CCCCC3)CC4)nn2)c1
InChIKey: UVCHETWFSHFZKO-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 443.01, ALogP 6.03, HBA 4, HBD 1, PSA 41.05, QED 0.59
Compound (SMILES): N/C(=N\C(=O)NCc1ccccc1)NCCCc1cnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OOWFNIJVULNJEZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 332.43, ALogP 1.47, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): C[N+]1(C)CC[C@@H](Oc2ccc(/C=C/c3ccccc3)cc2)C1.[I-]
InChIKey: VUPBXVOBUWSAOS-BXZGFBCESA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]alpha-bungarotoxin from human alpha7 nAChR expressed in SH-SY5Y cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [125I]alpha-bungarotoxin by beta liquid scintilation analysis
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 294.42, ALogP 4.08, HBA 1, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc3ncc4nc(C)n(-c5ccc(F)cc5)c4c3c2)cc1
InChIKey: NVGPPHABKCXUNM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 367.43, ALogP 6, HBA 3, HBD 0, PSA 30.71, QED 0.38
Compound (SMILES): O=C1CCc2ccc(O)cc21
InChIKey: MOANRQDXNNXOLW-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Binding affinity to 15N-labeled recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) assessed as 1H/13N chemical shift perturbation by measuring dissociation constant by NMR titration analysis
Measurement: Kd = 902000 nM (pChEMBL 3.0399999618530273)
Descriptors: MW 148.16, ALogP 1.52, HBA 2, HBD 1, PSA 37.3, QED 0.61
Compound (SMILES): O=C1OC(Cc2ccc(F)c(F)c2)c2ccc(N3CC[C@@H](C(=O)O)C3)cc21
InChIKey: OIKRFVLTXKLVOW-GKOGFXNCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Sprague-Dawley rat MAO-B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.36, ALogP 3.33, HBA 4, HBD 1, PSA 66.84, QED 0.83
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CC4)[nH]3)oc12
InChIKey: XEWACNOLSOFXIH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of C-terminal His6-tagged BRD4 BD1 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 527.6, ALogP 6.84, HBA 6, HBD 2, PSA 93.28, QED 0.25
Compound (SMILES): COc1cc2c(cc1OCCN1CCCC1)C(=O)C(Cc1ccncc1)C2
InChIKey: MHXPYCBRMLZCDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 366.46, ALogP 3.16, HBA 5, HBD 0, PSA 51.66, QED 0.75
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2cc(-c3cn(-c4ccccc4)nc3-c3cccc(O)c3)ccn2)CC1
InChIKey: OAOJPWQOBWFKLR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 652.6, ALogP 7.7, HBA 6, HBD 2, PSA 86.52, QED 0.19
Compound (SMILES): Cl.NC[C@H](NC(=O)c1cccc(-c2ccccc2)c1)c1ccccc1
InChIKey: GRMXBNYWEKYKLV-BDQAORGHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 316.4, ALogP 3.78, HBA 2, HBD 2, PSA 55.12, QED 0.75
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: GVCINVWKWAQOQC-LMMPKFLZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using methoxysuccinyl-Ala-Ala-Pro-Val-pNA as substrate incubated for 10 mins
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
Descriptors: MW 697.85, ALogP 8.17, HBA 7, HBD 2, PSA 123.27, QED 0.23
Compound (SMILES): Cl.Oc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(Br)cc1O
InChIKey: NAIPKODONRXMHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.22, ALogP 3.58, HBA 3, HBD 4, PSA 68.28, QED 0.54
Compound (SMILES): COc1ccc(C2CC2(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)c2cc(C)ccc2OC)cc1
InChIKey: TYFUQPQYCCMPQF-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Modulation of homozygous F508del/F508del CFTR mutant in HBE cells incubated for 18 to 24 hrs by trans-epithelial current clamp assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 516.62, ALogP 4.8, HBA 6, HBD 1, PSA 94.59, QED 0.38
Compound (SMILES): CCCC[Si](C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21
InChIKey: MQYIFJZOXQWHIQ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from recombinant human CB1 receptor expressed in CHO cells assessed as inhibition constant incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2.28 nM (pChEMBL 8.640000343322754)
Descriptors: MW 374.6
Compound (SMILES): Cc1ncccc1[C@H]1C[C@@H](c2cccc3nc(N)ccc23)Nc2c(F)cnn21
InChIKey: WSRZNMRSHUJOED-RBUKOAKNSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of D2-SMRT peptide binding to human BCL6 BTB-POZ domain incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.42, ALogP 4, HBA 6, HBD 2, PSA 81.65, QED 0.55