lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2
InChIKey: AQUSBQUOURZUPB-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Positive allosteric modulation at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr in presence of 1 uM propionate by fluorescence plate reader assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 366.51, ALogP 5.01, HBA 3, HBD 2, PSA 58.2, QED 0.7
Compound (SMILES): CC1(C(=O)O)CCCN(c2ccc(-c3ccc(-c4nc5cc(Cl)ccc5[nH]4)cn3)cn2)C1
InChIKey: PRAHLUQGPUBTRW-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.93, ALogP 5.03, HBA 5, HBD 2, PSA 95, QED 0.46
Compound (SMILES): CN(C)C(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: YWUIKGIJIWMCCI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.41, ALogP 2.9, HBA 6, HBD 3, PSA 113.24, QED 0.59
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)[nH]c2c(Cl)cccc2c1=O
InChIKey: VBVCJBYXXPRGMY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 431.89, ALogP 3.85, HBA 7, HBD 4, PSA 146.5, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ZCICFBOTBSKMJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 567.72, ALogP 4.28, HBA 10, HBD 3, PSA 128.79, QED 0.26
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(C2(O)CN(CCc3nc4ccccc4[nH]3)C2)sc1Cl
InChIKey: MBIZYXHDGGUFFZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 486.96, ALogP 2.88, HBA 7, HBD 3, PSA 107.03, QED 0.37
Compound (SMILES): COc1cccc(CNCc2ccc(/C=C/C(=O)NO)cc2)c1OC
InChIKey: YTSGDLLYZKOIJW-ZHACJKMWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 342.4, ALogP 2.51, HBA 5, HBD 3, PSA 79.82, QED 0.39
Compound (SMILES): CCn1c2ccc(Cl)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: PNGKCFGAJWAWGO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 4.16 nM (pChEMBL 8.380000114440918)
Descriptors: MW 461.95, ALogP 6.14, HBA 5, HBD 1, PSA 69.28, QED 0.33
Compound (SMILES): CC(=O)NCCNCc1cc(C)c(OCc2cccc(-c3ccccc3)c2C)cc1OCc1cncc(C#N)c1
InChIKey: RGUPKQRLKVPKIF-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PDL1 interaction in human Jurkat cells co-cultured with human U2OS cells expressing PDL1 assessed as reduction in SHP1 recruitment preincubated with U2OS cells for 60 mins followed by Jurkat cell addition and measured after 2 hrs by Pathhunter chemiluminescent assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 534.66, ALogP 5.62, HBA 6, HBD 2, PSA 96.27, QED 0.23
Compound (SMILES): CC1(C)OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O
InChIKey: FVBRGBXYCPMCNB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.52, ALogP 3.91, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: VQTVJEOHRGODFH-SWQYRIONSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1632.87
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)COc2cc4c(ccc5nc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]c54)cc2-3)[nH]1)C(C)C
InChIKey: UVDRNMFWRGJGIM-HXSJKTFTSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b Con1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.021 nM (pChEMBL 10.680000305175781)
Descriptors: MW 824.94, ALogP 7.47, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): O=C(OC1C[N+]2(CCCc3ccc(C(F)(F)F)cc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: KXWWBUJEPQLCIV-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 524.6, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): COc1ccc(CCN(C(=O)OC2CCN(C)CC2)c2ccccc2)cc1OC
InChIKey: KYIAOTGZEXVAKQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 398.5, ALogP 3.98, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): Cc1nn(CC(=O)N/N=C/c2ccc(Cl)cc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1
InChIKey: VXOMGIIQSPHLCF-VMTVTTGYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 55.7 nM (pChEMBL 7.25)
Descriptors: MW 550.41, ALogP 3.56, HBA 8, HBD 2, PSA 122.74, QED 0.26
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCNc3c4c(nc5ccccc35)CCCC4)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: IDMGTGWKKYHBFA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using BTCh as substrate preincubated for 20 mins followed by substrate addition and measured for 3 mins by Ellman's method
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 657.78, ALogP 6.25, HBA 9, HBD 3, PSA 139.19, QED 0.16
Compound (SMILES): CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cccc(F)c21
InChIKey: NIFGXRPARMHXLK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 359.44, ALogP 6.35, HBA 2, HBD 0, PSA 22, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WYDXKHQWOGJCGC-SVIYQQATSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.038 nM (pChEMBL 10.420000076293945)
Descriptors: MW 3648.13
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)Nc1ccccc1C(=O)O
InChIKey: INBHLTYBRKASIZ-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 283.28, ALogP 2.74, HBA 3, HBD 3, PSA 86.63, QED 0.75
Compound (SMILES): CC(C)=CCc1ccc(NC(=O)CCc2ccccc2)c(/C=C/C(=O)O)c1
InChIKey: RYXNKZCNPPBILC-NTCAYCPXSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 363.46, ALogP 4.86, HBA 2, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): CN1c2ccc(OC(=O)NCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIKey: JPHJHFNKNJCMEH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 422.53, ALogP 2.61, HBA 6, HBD 1, PSA 57.28, QED 0.82
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCC3CCO3)cc21
InChIKey: OCDQIYXSFVQKGL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 441.53, ALogP 3.86, HBA 5, HBD 2, PSA 76.38, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(F)(F)F)ccc3n2CCN(CC)CC)cc1
InChIKey: FMHDMSQIEOXBJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 419.49, ALogP 5.39, HBA 4, HBD 0, PSA 30.29, QED 0.47
Compound (SMILES): O=C(CCCCCO)N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: QLMONPUKNJSOOT-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.46, ALogP 2.73, HBA 6, HBD 2, PSA 100.35, QED 0.28
Compound (SMILES): Fc1ccc(-n2ncc3c2C=C[C@]2(CCCC=C2c2ccccc2)C3)cc1
InChIKey: BMXRHVHPOUJMAM-XMMPIXPASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from progesterone receptor in human T47D cells after 20 hrs by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.44, ALogP 5.83, HBA 2, HBD 0, PSA 17.82, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CSCc2c(C)noc2C)CC1
InChIKey: UQGBEONMGZIFIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 375.49, ALogP 2.88, HBA 6, HBD 0, PSA 58.81, QED 0.77
Compound (SMILES): CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(OCCN3CC(CF)C3)cc1F)c1[nH]c3ccccc3c1C2
InChIKey: VDZDUPAUPFNMQF-PRAQEBQASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ER alpha receptor expression measured after 18 to 22 hrs by immunofluorescence assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.62, ALogP 6.13, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): C=CCC(C#N)(CC=C)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: BENSQAHAEFHCPU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 445.53, ALogP 3.03, HBA 7, HBD 1, PSA 112.08, QED 0.56
Compound (SMILES): COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1
InChIKey: KZMAWJRXKGLWGS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293T cells by whole cell patch clamp recordings
Measurement: EC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.86, ALogP 3.43, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2)cc1
InChIKey: MUYUCUMUFOGWMY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.46, ALogP 4.96, HBA 2, HBD 1, PSA 45.33, QED 0.54
Compound (SMILES): COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C)ccc1N1CCCCC1
InChIKey: FUPPCZKANSXYHA-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using WRCYEKMALK as substrate measured after 10 mins by LC-MS analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 404.49, ALogP 3.49, HBA 5, HBD 2, PSA 95.94, QED 0.77
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2F)o1
InChIKey: JWGBRLUGCZKYOD-UHFFFAOYSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.74, ALogP 4.42, HBA 4, HBD 0, PSA 48.15, QED 0.71
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1C(=O)N(Cc1cccc(C#N)c1)C1=NCCN12
InChIKey: GJCUSMOAKRMQRM-LJQANCHMSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 78508 nM (pChEMBL 4.110000133514404)
Descriptors: MW 442.53, ALogP 1.54, HBA 8, HBD 1, PSA 106.78, QED 0.72
Compound (SMILES): COCCCOc1cc(C(N)=O)cc2nc(NC(=O)c3ccccn3)n(CCCNC(=O)OCc3ccccc3)c12
InChIKey: OZZHQBAJXQKFQO-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 560.61, ALogP 3.51, HBA 9, HBD 3, PSA 159.69, QED 0.2
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3cnccc23)cn1
InChIKey: IRGPUTINRYYOOS-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Inhibition of human (His8)2-tagged fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS assessed as reduction in F-actin bundling preincubated for 30 mins followed by F-actin addition and measured after 45 mins by Coomassie blue staining-based SDS-PAGE analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 428.28, ALogP 3.74, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): Cc1ccc(-c2cn(Cc3cccc(F)c3)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: BJVSPNJYPBVOAP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 30120 nM (pChEMBL 4.519999980926514)
Descriptors: MW 423.49, ALogP 2.5, HBA 6, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): CNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCN(C)CC4)cc3)sc2n1
InChIKey: GKRFDYFVDMFALN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.57, ALogP 2.64, HBA 7, HBD 3, PSA 86.52, QED 0.56
Compound (SMILES): CCN(C)CCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: IYNRGMMAGNFXLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.56
Compound (SMILES): CCCCCn1c(C(=O)N[C@H](C(=O)OC)C(C)C)cc2ccccc21
InChIKey: FTECAZGVBHXMMG-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.46, ALogP 3.76, HBA 4, HBD 1, PSA 60.33, QED 0.59
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCCNC(=O)c3ccc(-c4ccsc4)cc3)CC2)CC1
InChIKey: YTLHBRBFQQCIBL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 517.74, ALogP 6.32, HBA 5, HBD 1, PSA 44.81, QED 0.34
Compound (SMILES): Fc1ccc(CN2CCC(Nc3nc(-c4ccc(Cl)cc4)c(-c4ccc(Cl)cc4)s3)CC2)c(Cl)c1
InChIKey: DCOKCSRXAPRZJS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 546.93, ALogP 8.65, HBA 4, HBD 1, PSA 28.16, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)c(F)c1)Nc1cc(C(F)(F)F)ccc1F
InChIKey: YBXDKOSIYONZOF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 661.58, ALogP 6.24, HBA 9, HBD 2, PSA 116.3, QED 0.16
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc3c(c2)CCN(C2CCC(CC)C2)CC3)nc1NC1CCOCC1
InChIKey: UWVZGNPCAGNKPM-UHFFFAOYSA-N
Target: TEL/AXL (CHIMERIC PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of TEL/AXL (unknown origin) expressed in mouse BA/F3 cells assessed as growth inhibition after 72 hrs by SRB assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 506.7, ALogP 4.45, HBA 7, HBD 3, PSA 105.4, QED 0.49
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ncc(C(F)(F)F)cn3)c1=O)COC2
InChIKey: KFPNYIUHMRAXPA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 414.3, ALogP 0.26, HBA 8, HBD 3, PSA 143.64, QED 0.63
Compound (SMILES): CCN(CCCNC(=O)c1cc(O)c(C(=O)NCCCN(CC)Cc2ccccc2)cc1O)Cc1ccccc1
InChIKey: UTALNRZOLLLNFR-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE using butyrylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.71, ALogP 4.38, HBA 6, HBD 4, PSA 105.14, QED 0.16
Compound (SMILES): N#CNc1ccc(CNc2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)cc1
InChIKey: IPBAWSDNKDTYNA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.47, ALogP 3.56, HBA 8, HBD 3, PSA 98.13, QED 0.41
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: KKTYZYHUPKXLPL-JNDSVOFMSA-N
Target: Plasmepsin I (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P39898
Assay: Inhibition of recombinant Plasmodium falciparum Plasmepsin 1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 631.8, ALogP 3.23, HBA 7, HBD 4, PSA 128.2, QED 0.27
Compound (SMILES): O=C(CNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1)NCCCC[C@@H]1NC(=O)CNC1=O
InChIKey: WRJRTKIYJQWPKA-MHZLTWQESA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human N-terminal His-tagged SIRT2 expressed in Escherichia coli using p53 (Gln-Pro-Lys-Lys(Ac)) (317 to 320 residues) as substrate incubated for 3 hrs measured up to 30 mins in presence of NAD+ by fluorescence-based Michaelis-Menten plot analysis
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 557.65, ALogP 2.68, HBA 6, HBD 5, PSA 137.66, QED 0.19
Compound (SMILES): S=C1Sc2cccc(Cl)c2C2=NCCCN12
InChIKey: XOTIQYGBONSIAZ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.79, ALogP 3.18, HBA 3, HBD 0, PSA 15.6, QED 0.67
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2ccc(O)c(F)c2)cc2[nH]ncc12
InChIKey: PQUWBTQUHMDJRP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 335.36, ALogP 2.84, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): COc1ccc2c(-c3cnc(SC)nc3)c(CO)n(Cc3ccccc3Cl)c2c1
InChIKey: UBDWTUVHWONPKD-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 425.94, ALogP 5.02, HBA 6, HBD 1, PSA 60.17, QED 0.35
Compound (SMILES): O=C1N[C@H](c2cccc(C#Cc3ccccc3)c2)[C@@H](c2ccccc2)O1
InChIKey: WNOORNNENVRQKM-FGZHOGPDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEP from human mGluR5A transfected in HEK293 cells after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.39, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCCn2ccnc2)C3)n(C)c1=O
InChIKey: OGVPGWMXQKIVIK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX from A2A receptor in rat brain striatum membranes measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 343.39, ALogP -0.46, HBA 9, HBD 0, PSA 82.88, QED 0.64
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: GCPFJSDTDJIVFA-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 566.03, ALogP 5.85, HBA 4, HBD 3, PSA 111.73, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCC(C(C#N)C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KQQKHGJZTQTCNV-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.46, ALogP 1.92, HBA 7, HBD 1, PSA 112.08, QED 0.71
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OCCN4CCOCC4)cc23)cc1
InChIKey: VHCZHJHCTYDXLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR (catalytic domain 695 to end) expressed in baculovirus-infected Sf9 cells assessed as reduction in phosphorylation of polyglutamic acid/tyrosine incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.51, ALogP 3.22, HBA 8, HBD 2, PSA 97.84, QED 0.48
Compound (SMILES): Cc1ccc(F)c(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)c1
InChIKey: LASRAQPZEMLLGB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 415.47, ALogP 4.12, HBA 5, HBD 2, PSA 85.83, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CC(c3ccccc3)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: CULBEHPKBQEUGD-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.43, ALogP 1.99, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: DVAFBEJPVBOYJN-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of polyHis tagged full length recombinant PI3Kalpha (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.47, ALogP 3.82, HBA 7, HBD 3, PSA 129.61, QED 0.43
Compound (SMILES): C[C@@H](N)c1cccc(-c2cccc(COc3ccccc3CC(=O)O)c2)c1
InChIKey: MSYFKYPXROEHAC-MRXNPFEDSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of FD-mediated alternative complementation pathway in 50% human whole blood assessed as reduction in zymosan-induced membrane-attack complex formation preincubated for 15 mins followed by zymosan stimulation and measured after 40 mins by ELISA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 361.44, ALogP 4.58, HBA 3, HBD 2, PSA 72.55, QED 0.65
Compound (SMILES): O=c1nc(-c2ccccn2)sc2ccccc12
InChIKey: GBAKVEWPYUIGHN-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000301b GABRA1
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 240.29, ALogP 2.72, HBA 4, HBD 0, PSA 42.85, QED 0.66
Compound (SMILES): O=C([S-])N1CCN(c2ccc(C(F)(F)F)cc2)CC1.[Na+]
InChIKey: OPBYPLLCHQENHU-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 43.6 nM (pChEMBL 7.360000133514404)
Descriptors: MW 290.31, ALogP 2.88, HBA 2, HBD 1, PSA 23.55, QED 0.8
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(F)c(F)c12
InChIKey: TXEGQJZDEZKANQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 8913 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.22, ALogP 2.85, HBA 2, HBD 1, PSA 33.61, QED 0.69
Compound (SMILES): C[C@@H]1CCCN1[C@H]1C[C@H](c2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: DQUUMUHVZGIZNI-NPFVIJTESA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human H3R
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 316.45, ALogP 4.96, HBA 2, HBD 0, PSA 27.03, QED 0.8
Compound (SMILES): O=C(Nc1ccccc1F)c1cn2cc(-c3ccccn3)ccc2n1
InChIKey: FNUKIUCJKDUDAA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse N2A cells harboring NBRE by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 332.34, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.62
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCc1nccs1
InChIKey: DCAMOMXGWITYCV-LEWJYISDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.6, ALogP 3.4, HBA 6, HBD 1, PSA 83.89, QED 0.51
Compound (SMILES): N#Cc1nc2c(nc1N)-c1ccccc1C2=O
InChIKey: RCHPGNATOYICNX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.21, ALogP 1.14, HBA 5, HBD 1, PSA 92.66, QED 0.62
Compound (SMILES): CC(=O)N1CCC(NC(=O)NC23CC4(C)CC2CC4(C)C3)CC1
InChIKey: VMPRHKYFAVBABM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of murine soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 319.45, ALogP 2.27, HBA 2, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)s1
InChIKey: WIVVLFLIKNOLCR-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 393.51, ALogP 2.87, HBA 6, HBD 1, PSA 94.3, QED 0.72
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)c12)COC3
InChIKey: PYKVCQCXRKLWLE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 471.41, ALogP 4.37, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12)C1CC1
InChIKey: HJDMEPOCEJXNJU-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of Alexafluor labelled kinase tracer236 from biotinylated C-terminal Avi-tagged AAK1 kinase domain (31 to 396 residues) (unknown origin) expressed in Escherichia coli measured after 1.5 hrs by TR-FRET assay
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 396.47, ALogP 3.48, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: LRQPUGFHAACUMH-GJCOWUBNSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2a expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 381.6, ALogP 6.25, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): Cc1nc(N)nc2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: YTWFOAVUUPHRAG-LNKMKMDRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DADLE from recombinant human delta-opioid receptor expressed in HEK293 cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 406.49, ALogP 1.77, HBA 7, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)(F)F)nc(N2CCOCC2)n1
InChIKey: JYXZSAVFTFWPLY-LLVKDONJSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexafluor labelled kinase tracer314 from recombinant human C-terminal GST-tagged mTOR (1360 to 2549 amino acids) expressed in insect cells incubated for 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.42, ALogP 1.6, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): CN1Cc2ccccc2C(C2CCCC2)(C2CCN(CC3CN(c4ccc(S(=O)(=O)c5ccncc5)cc4)C3)CC2)C1
InChIKey: HIKNZTWSCQIGRD-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 584.83, ALogP 5.64, HBA 6, HBD 0, PSA 56.75, QED 0.36
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(F)c2ccc(F)cc2)CC1
InChIKey: ZAQBCQUSUXCHKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at Gi-coupled mu opioid receptor (unknown origin) expressed in HEK293T cells assessed as inhibition of cAMP production at pH 6.5 measured after 15 mins by Glo-Sensor assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 372.46, ALogP 4.74, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): Cl.NOC(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: JCKSWNFJWVXHBU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@H]2F
InChIKey: LOMMPXLFBTZENJ-BBWFWOEESA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measured after 24 hrs by one-glo luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.35, ALogP 3.29, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): Cc1c(N2CCN(Cc3ccc(C#N)o3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: AGNDRRPEIZBYKI-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 610.61, ALogP 4.01, HBA 9, HBD 1, PSA 113.43, QED 0.3
Compound (SMILES): CNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: UMXYJFMLLLIFPW-XZBKPIIZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 218.28, ALogP -0.85, HBA 6, HBD 3, PSA 74.08, QED 0.53
Compound (SMILES): CCC(C)NC1CN(c2ccnc(N)n2)C1.O=C(O)/C=C/C(=O)O
InChIKey: DRKYZZQWKKTGKS-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed on HEK293T cells assessed as inhibition of forskolin-induced CRE-driven luciferase activity co-incubated with forskolin for 6 hrs and measured after 30 mins by CRE-luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 221.31, ALogP 0.64, HBA 5, HBD 2, PSA 67.07, QED 0.78
Compound (SMILES): Cc1cc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)ccc1Cc1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc1C(C)C
InChIKey: RAFSJONYFJBBHB-GPPPYNACSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 669.86, ALogP 2.72, HBA 9, HBD 8, PSA 194.6, QED 0.17
Compound (SMILES): O=C(CCCN1CCCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: GUOJTYBMIRVPKO-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.42, ALogP 2.79, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: XOVGWMBSIUWRAG-VWLOTQADSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Estrogen Receptor Coactivator Assay: It is a competition assay, where binding of a test compound to a complex comprised of (i) His6-ERα298-554 protein representing ERα ligand-binding domain, (ii) Tb-labeled His6 antibody, (iii) a fluorescein-labeled PGC1α coactivator peptide (EAEEPSLLKKLLLAPANTQ), and (iv) estradiol, results in a decrease of the TR-FRET signal due to dissociation of the coactivator peptide. His6-ERα298-554 proteins were expressed as WT or D538G or Y537S mutants in E. coli and purified by affinity chromatography. The assay works in a homogeneous mix-and-read format. In a typical experiment, a 4 μL mixture of 0.5 nM His6-ERα298-554, 0.5 nM Tb-labeled His6 antibody, 250 nM PGC1a peptide, and 3 nM estradiol in 100 mM potassium phosphate, pH 7.4, 0.01% Tween-20, 0.02% NaN3, 5 mM DTT, was added to 40 nL test compound in DMSO and incubated overnight at room temperature. The TR-FRET 520:495 nm emission ratio was calculated and used to determine the IC50 value from a dose response curve fit to the 4-parameter logistic equation. The antagonist activity with respect to estrogen receptors in this test is given by the concentration which inhibits 50% of the estrogen receptor activity (or IC50) in nM.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 520.04, ALogP 7.15, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2cccc(O)c2)cc1
InChIKey: NTJCSTNENNEYCC-FQEVSTJZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human beta5 20S immunoproteasome using Ac-ANW-AMC as substrate
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 504.61, ALogP 1.2, HBA 6, HBD 5, PSA 153.7, QED 0.31
Compound (SMILES): N#Cc1ccc(-c2csc(N3N=C(c4ccc(N5CCOCC5)cc4)CC3c3ccc(Cl)cc3)n2)cc1
InChIKey: MFRSLBCAYUHKEI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human N-terminal GST-tagged HER2 (676 to end residues) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 526.07, ALogP 6.53, HBA 7, HBD 0, PSA 64.75, QED 0.3
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(-c3ccccc3)ccnc2c1O
InChIKey: LGYGXRFUBXECRS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2alpha in human SW620 organoids transfected with VimPro-GFP reporter assessed as reversion of epithelial-mesenchymal transition by measuring reduction in vimentin expression after 72 hrs by Hoechst 33342 staining based GFP reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.39, ALogP 4.59, HBA 3, HBD 2, PSA 62.22, QED 0.68