lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)SC(=S)N1CCCN=C21
InChIKey: UZLFDAINHMGSAJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc(C3CCNCC3)sc2-c2ccnc(NCCN3CCSCC3)n2)cc1
InChIKey: XWMBNHQWCOHJQH-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: Binding affinity to CDPK1 in Plasmodium falciparum 3D7 blood stage extract incubated for 1 hr by kinobeads based pull down assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 484.67, ALogP 4.33, HBA 8, HBD 2, PSA 65.97, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(CC)CC)cc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GIVANBDIGIBKKJ-AJWFRBGYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 residues) defatty-acylase activity expressed in Escherichia coli using SFP3 as substrate measured at 5 mins interval for 60 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1069.33
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)/C(Cc2ccccc2)=N/O)s1
InChIKey: IFDUAATUGGFNHG-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 341.37, ALogP 0.2, HBA 8, HBD 3, PSA 147.63, QED 0.31
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(F)c(C(F)(F)F)c1
InChIKey: CAJHJZPMGCTMKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 436.39, ALogP 5.45, HBA 4, HBD 1, PSA 72.2, QED 0.43
Compound (SMILES): COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(=O)c2cc(OC)cc(OC)c2)cc1
InChIKey: RYJMAXSFHOPKJH-UHFFFAOYSA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of human DAPK1 (1 to 363 residues) using KKLNRTLSFAEPG as substrate after 120 mins in presence of 100 uM [gamma-33P]-ATP by filtration method
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 558.6, ALogP 4.52, HBA 11, HBD 2, PSA 129.19, QED 0.28
Compound (SMILES): Cc1cc(-c2nc3c(c(N4CCOC[C@H]4C)n2)C[C@@H]2COCCN32)cnc1N
InChIKey: BYDYWUHVERVFMQ-UKRRQHHQSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human full-length N-terminal His6-tagged p110alpha/p85alpha expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 9627 nM (pChEMBL 5.019999980926514)
Descriptors: MW 382.47, ALogP 1.42, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): Nc1n[nH]c(N2CCC(N3CCOC[C@@H]3Cc3ccc(Cl)cc3)CC2)n1
InChIKey: WQWHBQYUWSARDT-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 376.89, ALogP 1.95, HBA 6, HBD 2, PSA 83.3, QED 0.85
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: XDFPJEPCZSJPQC-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Competitive inhibition of Mycobacterium tuberculosis Eis assessed as reduction in Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by Lineweaver-Burk plot analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 359.42, ALogP 3.91, HBA 3, HBD 1, PSA 40.54, QED 0.8
Compound (SMILES): COc1cc2[nH]c(=O)c(CNc3ccc(C#N)c(OC)c3)cc2cc1Cl
InChIKey: LTDKQKQDKAKNGO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132C mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.81, ALogP 3.68, HBA 5, HBD 2, PSA 87.14, QED 0.72
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: GLNHQLYIFATJOO-MOHPVCKVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1651.9
Compound (SMILES): CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1
InChIKey: CQXHKVAZLJKFTQ-ZJOUEHCJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in HEK293T cells assessed as inhibition of Galphai-mediated cAMP accumulation after 15 mins by microbeta counting assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.39, ALogP 3.7, HBA 3, HBD 0, PSA 26.79, QED 0.76
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3cccc(C(F)(F)F)n3)cc21
InChIKey: MNKQUDROCZIINF-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CN1CCN(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(Br)cc3)cc2)CC1.Cl.Cl
InChIKey: BCRFVRPKKNTFOK-XRKMDJMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.47, ALogP 5.93, HBA 3, HBD 1, PSA 26.71, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(OCCCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: LERLZACAVSWHNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 188.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 570.98, ALogP 4.85, HBA 5, HBD 4, PSA 139.62, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIKey: ZTGJBAQOHODMQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA9 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3298 nM (pChEMBL 5.480000019073486)
Descriptors: MW 540.95, ALogP 4.62, HBA 4, HBD 4, PSA 130.39, QED 0.35
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cn3)CC2)cc1
InChIKey: HHVQGHMBHYXHGF-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.87, ALogP 4.02, HBA 3, HBD 0, PSA 19.37, QED 0.74
Compound (SMILES): CNC(=O)C[C@H]1COc2ccc(Cl)cc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: NKLKXXWOFGFVKN-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Antagonist activity at gal4-fused rat mineralocorticoid receptor LBD in expressed in human U2OS cells by luciferase reporter gene assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.83, ALogP 2.21, HBA 5, HBD 2, PSA 96.97, QED 0.8
Compound (SMILES): COc1ncc(-c2cc3c(c(OCCN4CCC(C(C)(C)O)CC4)c2)COC3)cc1NS(=O)(=O)CC#N
InChIKey: WIJAMXYTZQEDNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p120gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 530.65, ALogP 2.91, HBA 9, HBD 2, PSA 134.01, QED 0.48
Compound (SMILES): CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21
InChIKey: GHRNSZVMIARHIS-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant full length C-terminal human His-tagged CDK7/cyclin H/N-terminal MAT1 expressed in baculovirus expression system using Cdk7/9 peptide as substrate after 3 hrs by kinase-glo luminescent assay relative to control
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 447.51, ALogP 4.4, HBA 7, HBD 2, PSA 70.9, QED 0.51
Compound (SMILES): O=c1c(-c2ccc(F)cc2)c2ccccn2c(=O)n1CCCCN1CCCC(c2c[nH]c3ccccc23)C1
InChIKey: FYHOSCUNTXUTGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in HEK293 cells measured after 1.5 hrs by microbeta scintillation counting analysis
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 510.61, ALogP 5.41, HBA 5, HBD 1, PSA 62.51, QED 0.3
Compound (SMILES): Nc1ncc2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O[C@H]4[C@H]3O)O[C@H]5n3cnc4c(=O)[nH]c(N)nc43)c2n1
InChIKey: XEFUAFFWLATQFJ-PGLZXATESA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype G230A/R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCCc1cc(-c2noc([C@@H]3CCCN3C(=N)N)n2)ccc1OCc1ccc(C(F)(F)F)cc1.Cl
InChIKey: FENMZFYLMVWDNW-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human SphK2 expressed in baculovirus infected Sf9 cells assessed as decrease in [33P]S1P production using varying level of D-erythro-sphingosine as substrate in presence of [gamma33P]-ATP by scintillation proximity assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.5, ALogP 5.32, HBA 5, HBD 2, PSA 101.26, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: HGIKFFRIFIJEOP-QGTHZGRZSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 1665.93
Compound (SMILES): CCCOc1ccc(NC(=O)CN2CCN(C)CC2)cc1-c1nc(CC)c(CC)c(=O)[nH]1
InChIKey: PIOIVHHIGWTEJQ-UHFFFAOYSA-N
Target: Cone cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P51160
Assay: Inhibition of N-terminal GST-tagged human PDE6C expressed in baculovirus infected sf9 cells using [3H]cGMP as substrate measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.58, ALogP 2.54, HBA 6, HBD 2, PSA 90.56, QED 0.62
Compound (SMILES): CCOC(=O)CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: ZBMDGMBUFWWBON-FXBPSFAMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 402.43, ALogP 1.06, HBA 7, HBD 2, PSA 131.16, QED 0.55
Compound (SMILES): O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4ccccc4[nH]3)C2)o1
InChIKey: FWZJTFLZZMGVJK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 420.45, ALogP 2.66, HBA 6, HBD 2, PSA 99.94, QED 0.48
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)c1
InChIKey: LJBFMMFROOECPM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of human PTPN5 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O[C@H](CCl)C[SeH]
InChIKey: OIBKMXPTHSQMRR-GSVOUGTGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 173.5
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCn1cc(CNCc2cn(CCc3ccccc3OC[C@@H](O)CNC(C)C)nn2)nn1
InChIKey: QOXJTXGLPUKWGZ-ACHIHNKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]DHA from beta1 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes measured after 90 mins by scintillation counting analysis
Measurement: Ki = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 649.84, ALogP 2.12, HBA 13, HBD 5, PSA 156.43, QED 0.09
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(O)cc3)c(=O)c3ccccc32)cc1
InChIKey: PWUOLJLDIZJJPB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 11290 nM (pChEMBL 4.949999809265137)
Descriptors: MW 431.45, ALogP 2.28, HBA 7, HBD 3, PSA 113.56, QED 0.32
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4c(F)cccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1
InChIKey: OOMBFNDWQIGHEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding affinity to MAP4K5 in SILAC-labeled human MDA-MB-231 cells lysate by mass spectrometry based kinAffinity assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 616.66, ALogP 5.27, HBA 8, HBD 1, PSA 93.23, QED 0.23
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](CO)C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ROVULHSXPAAGRB-IXKZDAGASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR4 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 1073.31
Compound (SMILES): N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ncc(Cl)cc4F)cc3)c(C(N)=O)c2N)C1
InChIKey: JJICHOVZOJORFF-CQSZACIVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-human IgE antibody-stimulated histamine release pretreated for 2 hrs followed by anti-human IgE antibody-stimulation and measured after 30 mins by ELISA
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.88, ALogP 3.33, HBA 8, HBD 2, PSA 136.08, QED 0.56
Compound (SMILES): Cc1cccc2c1SC(=S)N1CCN=C21
InChIKey: JCHNUJLNFOMCKL-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.35, ALogP 2.45, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): COc1cc(N(C)c2ccnc3ccc(C(F)(F)F)cc23)cc(OC)c1OC
InChIKey: PVTQCCFMFWASHK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated EGFR autophosphorylation preincuabted for 90 mins followed by EGF-stimulation by sandwich-ELISA
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.38, ALogP 5.05, HBA 5, HBD 0, PSA 43.82, QED 0.61
Compound (SMILES): CC([Se]c1ccccc1)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: AZROEFQJTPGYDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A expressed in CHO-K1 cells incubated for 1.5 hrs by radioligand binding assay
Measurement: Ki = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 377.35
Compound (SMILES): Cc1c(-c2cnc3[nH]ccc3c2)ccc2c1CCNC2=O
InChIKey: LYFUXNHZMYVIPT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR21
Assay: Inhibition of full length human His-SUMO-tagged PARP11 expressed in Escherichia coli BL21 assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.33, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: NIXDZSNCCISJBK-LRVUVFPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 454.58, ALogP 3.2, HBA 7, HBD 3, PSA 96.17, QED 0.55
Compound (SMILES): CCCn1c(=O)c2c(nc3cc(OC)ccn32)n(CCCNC(=O)c2ccc(S(C)(=O)=O)cc2)c1=O
InChIKey: AASXHCGIIQCKEE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB11 from human A3 adenosine receptor expressed in CHO cell membranes measured after 0.5 hrs by scintillation spectrometric method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 513.58, ALogP 1.45, HBA 10, HBD 1, PSA 133.77, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3cccc(Br)c3)C2)cc1
InChIKey: XRVRIYCPWZRODG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant full length N-terminal His6x-tagged human CA5B expressed in Escherichia coli Rosetta 2 (DE3) by DSF-based fluorescence thermal shift assay
Measurement: Kd = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2cccnc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: XHYYZRSZRDEQAZ-DJKKODMXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase-12 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 386.4, ALogP -0.34, HBA 9, HBD 3, PSA 171.24, QED 0.4
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@@H](C)Nc3ncc4c(n3)N(C(C)C)C(=O)OC4)cc2)CC1
InChIKey: AZWXCHCQFFUQCW-GOSISDBHSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type N-terminal His-tagged IDH2 (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 464.57, ALogP 3.34, HBA 7, HBD 1, PSA 90.9, QED 0.63
Compound (SMILES): CCC(CC)n1c(C)nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C)C5)ncc3F)cc21
InChIKey: POTKDJWRAMHALZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 534.66, ALogP 5.5, HBA 8, HBD 1, PSA 75, QED 0.3
Compound (SMILES): Cn1cnnc1C1CCN(c2ncccc2-c2ccc(F)nc2)CC1
InChIKey: AJIAMIPUWJQSPR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to human QC assessed as inhibition constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 338.39, ALogP 2.8, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/O)cc1
InChIKey: FGSDSZRSYYMVOU-XMHGGMMESA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 expressed in Escherichia coli by stopped-flow CO2 hydration assay
Measurement: Ki = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 412.26, ALogP 2.11, HBA 5, HBD 3, PSA 121.85, QED 0.4
Compound (SMILES): O=C(NCc1ccccn1)c1coc(C2CN(CCc3nc4ccccc4[nH]3)C2)n1
InChIKey: MQZWVNZIFPRXHF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 402.46, ALogP 2.52, HBA 6, HBD 2, PSA 99.94, QED 0.49
Compound (SMILES): COc1cc(NC(=O)C2CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1
InChIKey: PKMJFPBKTISKAX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR (669 to 1210 residues) cytoplasmic domain expressed in baculovirus expression system using Srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 466.93, ALogP 4.93, HBA 7, HBD 4, PSA 117.27, QED 0.37
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1
InChIKey: AVIWDYSJSPOOAR-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human MCF7 cells assessed as reduction in Rb phosphorylation at T821 residue incubated for 6 hrs by immunoblot analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.95, ALogP 3.81, HBA 5, HBD 2, PSA 88.91, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCCCC3)n2)cc1
InChIKey: UCCNLVBEMBLNMO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 736.8 nM (pChEMBL 6.130000114440918)
Descriptors: MW 537.43, ALogP 4.2, HBA 8, HBD 4, PSA 155.23, QED 0.36
Compound (SMILES): COc1ccc(CN(Cc2ccc(Cl)c(Cl)c2)C(=O)c2ccc3nc(N)sc3c2)cc1OC
InChIKey: OXRRLAAFSFEGFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 502.42, ALogP 6.05, HBA 6, HBD 1, PSA 77.68, QED 0.33
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n1cnc2c(N)ncnc21.N.N.N.N
InChIKey: FGJFXUBAGAIUAL-HVYRMSERSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 547.25, ALogP 0.17, HBA 14, HBD 5, PSA 257.13, QED 0.28
Compound (SMILES): COc1ccc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1
InChIKey: GVPYBTYCSMGVJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human His-tagged PIK3CG expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-glo assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 461.48, ALogP 2.43, HBA 10, HBD 2, PSA 135.48, QED 0.3
Compound (SMILES): O=C1NC(=O)C2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UPCSFRZEXYXKMW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in rat lens assessed as reduction in sorbitol accumulation incubated for 3 hrs in presence of 28 mM glucose by gas chromatographic analysis relative to control
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.85, ALogP 2.81, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): c1ccc2c(c1)Cc1cccc3[nH]nc-2c13
InChIKey: SLMJDPXFWRYMLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1alpha1 using ATF2 as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 206.25, ALogP 3.13, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: QVCVMUVUQYCULX-DKIIUIKKSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 671.85, ALogP 3.22, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): O=C(O)C(=O)O.c1ccc(OCCNCCOC(c2ccccc2)c2ccccc2)cc1
InChIKey: ABFINGAODMPZMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT-1AR transfected in HeLa cells incubated for 30 mins by liquid scintillation counter
Measurement: Ki = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 347.46, ALogP 4.46, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): C#CCSc1ccc(S(N)(=O)=O)cc1
InChIKey: WJCDGWZYMQENBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 227.31, ALogP 1.06, HBA 3, HBD 1, PSA 60.16, QED 0.62
Compound (SMILES): S=C1Sc2cc(Br)ccc2C2=NCCN12
InChIKey: KJYDOYMIBGLEAG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human N-terminal His6/SUMO-tagged/C-terminal SII-tagged HDAC4 expressed in Escherichia coli BL21 DE3 using Boc-Lys(TFA)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 299.22, ALogP 2.9, HBA 3, HBD 0, PSA 15.6, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)N2CCC(=CC#Cc3cccc(C)n3)CC2)c1
InChIKey: GNTARZNMPMOBPT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]MPEP from rat mGlu1 receptor expressed in CHO-TREx cell membranes after 30 mins by liquid scintillation spectrometric analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 330.43, ALogP 3.91, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1
InChIKey: FIAGMVUVTLWBKV-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of inhibited beta-catenin D145A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions by Alpha-screen assay
Measurement: Ki = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 555.63, ALogP 6.03, HBA 5, HBD 3, PSA 71.62, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3ncnc(-c4cncc(C(=O)N5CCN(C)CC5)c4)c3c2)cn1
InChIKey: VNHWGUFFQWQQFS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in rat-1 fibroblasts assessed as reduction in Akt phosphorylation at Ser 473 after 1 hr by alphascreen assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.51, ALogP 3.15, HBA 7, HBD 0, PSA 84.34, QED 0.48
Compound (SMILES): Nc1nccc(-c2cc(-c3nnc[nH]3)c3ncn(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: NFMJPNIMDSAFQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: TR-FRET Assay: Class I PI3K isoforms were expressed and purified as heterodimeric recombinant proteins. All assay reagents and buffers for the TR-FRET assay were purchased from Millipore. PI3K isoforms were assayed under initial rate conditions in the presence of 25 mM Hepes (pH 7.4), and 2× Km ATP (75-500 μM), 2 μM PIP2, 5% glycerol, 5 mM MgCl2, 50 mM NaCl, 0.05% (v/v) Chaps, 1 mM dithiothreitol, and 1% (v/v) DMSO at the following concentrations for each isoform: PI3Kα, PI3Kβ, and PI3Kδ between 25 and 50 pM, and PI3Kγ at 2 nM. The compounds were added to the assay solution and incubated for 30 minutes at 25° C. The reactions were terminated with a final concentration of 10 mM EDTA, 10 nM labeled-PIPS, and 35 nM Europium labeled GRP-1 detector protein before reading TR-FRET on an Envision plate reader (Ex: 340 nm; Em: 615/665 nm; 100 μs delay and 500 μs read window).
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 458.41, ALogP 4.42, HBA 7, HBD 2, PSA 111.19, QED 0.41
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-VBKFSLOCSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: FAAH Assay: All reagents were purchased from Sigma-Aldrich unless specified. Human and Rat Fatty Acid Amide Hydrolase (FAAH) genes used in assay have been described by Patricelli et al. (Biochemistry. 1998, 37(43), 15177-87). The transmembrane domain-deleted Fatty Acid Amide Hydrolase (FAAH) genes were cloned into pET15b (Novagen, #69661) (human FAAH)/pET 28a (Novagen, #69864-3) (rat FAAH gene) plasmids and expressed in E coli BL21 DE3. Chaperone protein groEL-groES in pGRO7 plasmid (Takara Bio Inc, Japan) was co-expressed with Fatty Acid Amide Hydrolase (FAAH) to improve solubility of the protein expressed in E coli. The protein was expressed and enriched as described in Mileni et al. (Proc Natl Acad Sci USA. 2008, 105(35),12820-4). Briefly, the bacterial cultures in Luria Broth (2 L) were induced with arabinose (2 mM) and Isopropyl (β-D-1-thiogalactopyranoside, IPTG (1 mM), for 20 h at room temperature. The cultures were centrifuged at 1200×g for 10 min and the cell pellet was resuspended in 100 mL buffer containing of 20 mM NaPi (pH 7.4), 100 mM NaCl, Benzonase (500u), Aprotinin (1 μg/mL) and Leupeptin (1 μg/mL). Cells were lyzed by sonication (Amp 20%, Pulse 15 s×15, on ice) and the cell debris removed by centrifugation at 5000×g for 20 min. The supernatant was enriched via ultracentrifugation at 100,000×g for 1 h and the cell pellet was resuspended in 16 mL buffer containing 20 mM NaPi (pH 7.8), 500 mM NaCl, 1% Triton X-100. The resuspended cell extract was subjected to ultra-centrifugation at 100,000×g for 1 h and the enriched supernatant was used in the in vitro assay. All protein extraction steps were carried out on ice or at 4° C.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): CC(C)[C@H]1CC[C@@H](N2CCC(n3cc(CNC(N)=S)c4ccccc43)CC2)CC1
InChIKey: BTZMBSYIWRQRBI-PUZFROQSSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP expressed in CHO cell membrane incubated for 60 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 412.65, ALogP 4.83, HBA 3, HBD 2, PSA 46.22, QED 0.69
Compound (SMILES): NC(=O)c1cc(NC(=O)c2cc(-c3cccc(N)n3)ccc2Cl)n(-c2ccccc2)n1
InChIKey: YVUMGRGBUXDTQI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Antagonist activity at prolink-tagged TrkB (unknown origin) expressed in cells assessed as inhibition of BDNF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by BDNF addition measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.87, ALogP 3.52, HBA 6, HBD 3, PSA 128.92, QED 0.44
Compound (SMILES): C=CCn1cc(-c2cccc(C(=O)N(C)C)c2)c2cc[nH]c2c1=O
InChIKey: SPSRAFOXVSNAJA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Displacement of biotinylated JQ1 analog from recombinant His-tagged BRPF1 (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 321.38, ALogP 2.88, HBA 3, HBD 1, PSA 58.1, QED 0.75
Compound (SMILES): C[C@@H](O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: SJEUBPPXBQTDKG-CYBMUJFWSA-N
Target: Acidic mammalian chitinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZP6
Assay: Inhibition of full-length C-terminal his-tagged human acidic mammalian chitinase expressed in CHOK1 cells assessed as reduction in chitinolytic activity using 4-methylumbelliferyl-beta-D-N,N-diacetylchitobioside hydrate as substrate after 60 mins by fluorometric assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 378.91, ALogP 1.93, HBA 6, HBD 3, PSA 94.3, QED 0.68
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1cncc(N2CC3CC(C2)N3)c1
InChIKey: XQMFLUIVLXDXEJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at human alpha3beta4 nAChR expressed in GH4C1 cells assessed as increase in inward channel current measured after 3 to 4 days at -70 mV holding potential by patch clamp assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.35, ALogP 2.02, HBA 4, HBD 2, PSA 57.26, QED 0.91
Compound (SMILES): Cn1cc(-c2cc(F)cc(S(=O)(=O)c3cnc(CN)s3)c2)cn1
InChIKey: SNKUHRMTDUIGHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in baculovirus infected BTI insect cells using luminogenic MAO substrate measured after 1 hr by MAO-glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.42, ALogP 1.97, HBA 7, HBD 1, PSA 90.87, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DRTISZFZZALDJX-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha2beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 3452.96
Compound (SMILES): FC(F)(F)c1cccc2c1nnn2CC1CC1
InChIKey: ZLNSGYSEJVMKQS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.22, ALogP 2.86, HBA 3, HBD 0, PSA 30.71, QED 0.81
Compound (SMILES): COc1cccc(CCN2CCn3c(nc4c3c(=O)n(C)c(=O)n4C)C2)c1
InChIKey: AXOSOGASBYFXPZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.43, ALogP 0.5, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1
InChIKey: RGJMOGCHCNBDFX-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [32P]S1P from recombinant human S1PR5 expressed in commercial cell membranes incubated for 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.78, ALogP 7.36, HBA 6, HBD 2, PSA 95.94, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccccc2F)C3)n(C)c1=O
InChIKey: SNMAKRVKIOMYCF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.39, ALogP 0.63, HBA 7, HBD 0, PSA 65.06, QED 0.69
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: ODIUNTQOXRXOIV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 550.65, ALogP 4.15, HBA 10, HBD 2, PSA 109.57, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JKADCOFFVJKEBZ-GIHRPWDCSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]-NMS from human muscarinic M5 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 732.93, ALogP 2.3, HBA 8, HBD 8, PSA 227.87, QED 0.06
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](OC2CCN(c3ccc(-c4nc5c(F)cccc5[nH]4)cn3)CC2)CC1
InChIKey: LVXCTBHTIRUVQQ-SAABIXHNSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Activity against human A2AR assessed as inhibition of cAMP accumulation by cAMP functional assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 452.53, ALogP 4.78, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): O=c1cc(Nc2ccc(-c3cccc(O)c3)cc2)[nH]c(=O)n1O
InChIKey: PQERXFZNWACUBH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 311.3, ALogP 1.89, HBA 6, HBD 4, PSA 107.35, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: FDUHADIZUWTWAZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 393.53, ALogP 4.02, HBA 4, HBD 1, PSA 58.36, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(-c1[nH]c(NC(C)=O)nc1C)cn2S(=O)(=O)c1ccccc1
InChIKey: XYNYMXQRUAZXOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.48, ALogP 3.54, HBA 6, HBD 2, PSA 106.08, QED 0.51
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NCc1ccccc1Cl
InChIKey: ZOPMVRIFKBQRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.85, ALogP 4.7, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)P(C)(C)=O)C5)ncc3F)cc2n1C(C)C
InChIKey: YFRIHUMUDOXHTG-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK6 (1 to 326 residues)/cyclin D3 (1 to 292 residues) expressed in baculovirus expression system using eIF4E-binding protein 1 peptide and ATP as substrate incubated for 30 mins by LANCE ultra kinase assay
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 568.61, ALogP 5.63, HBA 8, HBD 1, PSA 92.07, QED 0.27