lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2)cc2cnc(N3CCN(C(C)C)CC3)nc12
InChIKey: LZUPDJNPISWJJF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced IFNalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by alphaLISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.49, ALogP 2.83, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)Nc1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1
InChIKey: JBHJZAONIDZRNH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)ccc2o1
InChIKey: ZNOWLLPAHTWELC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) by ELISA
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 358.44, ALogP 4.55, HBA 4, HBD 2, PSA 58.29, QED 0.5
Compound (SMILES): CCCC(CCC)n1c(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)nc2ccc(C(=O)O)cc21
InChIKey: PIBDDGSPCWTTPC-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at human VDR transfected in HEK293T cells measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 620.58, ALogP 10.21, HBA 6, HBD 1, PSA 90.38, QED 0.15
Compound (SMILES): N[C@@H](CCCCCC(=O)c1ccon1)c1cc(-c2ccccc2F)on1
InChIKey: DJJICDKYOCVBNI-HNNXBMFYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC3/His6-tagged SMRT (1 to 899 residues) expressed in HEK293F cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 357.39, ALogP 4.3, HBA 6, HBD 1, PSA 95.15, QED 0.45
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1F)C(F)(F)F
InChIKey: FPSHLCBPWBABLK-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 665.08, ALogP 4.59, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(NCc4ccc(C(F)(F)F)cc4)n3)nc2)CC1
InChIKey: UIHNAPJVFVHQJQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.92, ALogP 4.65, HBA 7, HBD 2, PSA 69.21, QED 0.54
Compound (SMILES): Brc1ccc2c3c1CCN3CCNC2
InChIKey: HQRZASLRRCXJOX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.14, ALogP 1.91, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): CC(C)(O)CNC(=O)c1nc(C(=O)N2CCC(F)(F)CC2)c(-c2ccc(S(=O)(=O)NC3(C(F)(F)F)CC3)c(Cl)c2Cl)s1
InChIKey: XXZBHRMCJRHASA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 679.52, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): OCCn1cc(Nc2ncc(Cl)c(NCc3cc(F)ccc3F)n2)cn1
InChIKey: NROLQUCDBSGNQD-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC cells assessed as reduction in IL2-induced IFNgamma production
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 380.79, ALogP 2.95, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1nnc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: ZYDZOGWXBXDOBJ-RSXGOPAZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 546.72, ALogP 5.24, HBA 7, HBD 2, PSA 113.1, QED 0.28
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(Cl)cc1
InChIKey: QMQWXICZEALTSF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 518.05, ALogP 5.11, HBA 9, HBD 2, PSA 113.94, QED 0.18
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)n1
InChIKey: BWBUPDTUXQDHSX-AWEZNQCLSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of human PIP5K1C using PI(4)P:PS as substrate by hotspot kinase assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.53, ALogP 2.89, HBA 7, HBD 3, PSA 123.05, QED 0.68
Compound (SMILES): CCCCCN(CCCCC)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccc2ccccc2c1
InChIKey: QZUYDXMQCPDHKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 537.77, ALogP 5.74, HBA 4, HBD 1, PSA 83.71, QED 0.24
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C(F)(F)F)cc(OC)c1OC
InChIKey: GZYSDVXZHBPWRC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.5, ALogP 4.87, HBA 6, HBD 1, PSA 55.85, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2nccc3ccccc23)nc(O)c1O)C1CCCCC1
InChIKey: JRRQPIHTVQSXCU-CYBMUJFWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human microsomal CYP3A4 expressed in baculovirus infected insect cells using luciferin-IPA as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 3.8, HBA 6, HBD 3, PSA 108.23, QED 0.62
Compound (SMILES): CC1(C)COc2c(COc3ccccc3CC(=O)O)cc(-c3ccc4c(c3)[C@H](N)CO4)cc21
InChIKey: NTNRVRBIIZBTBR-JOCHJYFZSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 445.52, ALogP 4.62, HBA 5, HBD 2, PSA 91.01, QED 0.58
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(C#N)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: VJLLQKAIQIIVTI-PXDJYKHMSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: IC50 = 1134 nM (pChEMBL 5.949999809265137)
Descriptors: MW 504.68, ALogP 3.9, HBA 6, HBD 3, PSA 124.14, QED 0.5
Compound (SMILES): Cc1cc(NC2CCN(C(=O)O[C@H]3CCN(C(=O)/C=C/CN(C)C)C3)CC2)n2ncc(C(C)C)c2n1
InChIKey: GRDAHPJRLCTJNA-BXKJMJEDSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 497.64, ALogP 2.89, HBA 8, HBD 1, PSA 95.31, QED 0.59
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: MGZJZDGNDZYXBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive modulator activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr in presence of EC20 glutamate by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1250.94
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(COc4ccc5oc(=O)ccc5c4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CZGFBOOZLDNOSG-QXAKKESOSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 467.44, ALogP 0.64, HBA 11, HBD 2, PSA 154.47, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1
InChIKey: YMDDQZJGDFEYMH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 308.38, ALogP 1.81, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): O=S(=O)(NCCCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2ccccc12
InChIKey: SDZBCEFNKKQHFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.71, ALogP 5.11, HBA 6, HBD 1, PSA 65.54, QED 0.3
Compound (SMILES): O=C(CCCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO
InChIKey: WQOVLVOTSWKEEB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant C-terminal His-tagged and N-terminal Streptavidin2-tagged human HDAC8 (1 to 377 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 443.98, ALogP 4.54, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5C[C@@H]6C[C@H]5CO6)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
InChIKey: CRQNIBKIWTWDFL-UIOOFZCWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cells incubated for 90 mins by microbeta scintillation counting method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 579.75, ALogP 5.32, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): CC(=O)c1ccc(N2C(=O)CC(S)C2=O)cc1
InChIKey: CLSKRTVTNIYCQV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in baculovirus infected insect cells using R-H-K(Ac)-K(Ac)-AFC as substrate by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.29, ALogP 1.45, HBA 4, HBD 1, PSA 54.45, QED 0.49
Compound (SMILES): CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1
InChIKey: SAZIAQSVBIWIDU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 434.54, ALogP 3.62, HBA 6, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): NCCN1CCN(CCCCC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WLDUNOVASXQWNJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from human muscarinic M4 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 518.71, ALogP 3.38, HBA 6, HBD 2, PSA 85.15, QED 0.5
Compound (SMILES): Cc1ccc2nc(-c3cccc(C(=O)NCCc4ccccc4)c3)[nH]c2c1
InChIKey: TXQWHOSPYODITD-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 4.51, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)nc2)cn1
InChIKey: ZJGMOHOOSGHFMJ-RUZDIDTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Biochemical Assay: The full length p300 SPA assay was run following the same protocol as p300 HAT SPA assay, but used 6 nM purified full length p300 (purchased from Active Motif) in place of the purified p300-HAT domain.Select compounds were also evaluated in a H3K18Ac MSD cellular assay that measures the ability of compounds to inhibit the the acetylation of chromatin at H3K18, a process catalyzed by p300 and CBP. In a typical experiment the p300 HAT inhibitory activity inside cells of the compounds described herein was determined in accordance with the following experimental method. 20 k HCT-116 cells per well are plated in 75 μL RPMI+10% FBS media the night before treatment. Compounds plated in DMSO at 4× final concentration are resuspended in 30 μL RPMI+10% FBS, then 25 μL is combined with corresponding wells containing cells. Treated cells are incubated for 2 hr at 37° C., then lysed in 500 μL final volume and frozen at −80° C. MSD plates (Meso Scale Discovery) are coated overnight at 4° C. with 60 μL 1:500 α-total histone antibody (Millipore MAB3422) in PBS. Plates are then blocked with 5% BSA in TBST shaking at RT for 1 hr, washed, and 30 μL lysate added to each well for 2 hr shaking at RT. Plates are washed and 25 μL 1:216 α-H3K18ac antibody (CST 9675) in PBS added, then incubated for 1 hr shaking at RT. Plates are washed again, then 25 μL 1:1000 Sulfo-Tag goat α-rabbit antibody (Meso Scale Discovery R32Ab-1) in PBS is added for 1 hr shaking at RT. Plates are washed once more, then 150 μL 1× Read Buffer (MSD #R92TD-3) is added to all wells and read on MSD SECTOR Imager 2400 using the conventional read setup.
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.52, ALogP 3.87, HBA 6, HBD 2, PSA 95.63, QED 0.44
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F
InChIKey: MBOQJJVCBNKCTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human ALK5 expressed in HEK293 cells transfected with CAGA-luciferase and Renilla luciferase reporter after 24 hrs by dual luciferase reporter assay
Measurement: IC50 = 7475 nM (pChEMBL 5.130000114440918)
Descriptors: MW 407.49, ALogP 4.29, HBA 5, HBD 1, PSA 46.62, QED 0.68
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C(C)=O)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: SPCPVLJMVQIWSR-VPUSJEBWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 1169 nM (pChEMBL 5.929999828338623)
Descriptors: MW 559.71, ALogP 5.37, HBA 6, HBD 2, PSA 117.28, QED 0.29
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: UVEOCFIRZHIOLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 425.44, ALogP 3.62, HBA 5, HBD 1, PSA 79.6, QED 0.69
Compound (SMILES): CN1CCc2cccc3c2C1Cc1ccc(NC(N)=O)cc1-3
InChIKey: YBSSDSCEOFCFIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Agonist activity at human recombinant 5-HT7 receptor expressed in CHOK1 Hunter cell incubated for 30 to 60 mins by hit-hunter cAMP assay based chemiluminescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.37, ALogP 2.93, HBA 2, HBD 2, PSA 58.36, QED 0.85
Compound (SMILES): COc1ccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)cc1
InChIKey: PUMFEJRBPAXUSK-QJMCPCMJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 600.76, ALogP 6.82, HBA 6, HBD 1, PSA 64.05, QED 0.21
Compound (SMILES): Cl.c1cncc(OC[C@H]2NC[C@@H]3C[C@@H]32)c1
InChIKey: QKSQWKMGUYWHIX-LINSOWKESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 190.25, ALogP 1.07, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(NC(=O)CCC)ccc1CC3N(C)CC2
InChIKey: RUGBLRYISYKONW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.51, ALogP 4.2, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): CCCSc1nc(=O)cc(O)n1-c1ccccc1OC
InChIKey: PRYJXZFRKSDGII-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.36, ALogP 2.45, HBA 6, HBD 1, PSA 64.35, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nnn(C(C)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: DOEZXCZJNCFNGG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 2b by Taqman probe based RT-PCR analysis
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 643.67, ALogP 5.51, HBA 8, HBD 1, PSA 127.4, QED 0.24
Compound (SMILES): O=C(NC(c1ccccc1)c1ccccc1)c1cc(-c2cc3ccccc3o2)nc2ccccc12
InChIKey: JNULQPRWYHVXHT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Binding affinity to N-terminal his-tagged human SIRT6 expressed in Escherichia coli M15 [pREP4] by ITC assay
Measurement: Kd = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 454.53, ALogP 7.17, HBA 3, HBD 1, PSA 55.13, QED 0.3
Compound (SMILES): c1cc2c3c(c1)C1(CCC1)CN3CCNC2
InChIKey: FXNYNESBWXXXTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2B receptor (unknown origin)
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 214.31, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC(C)[C@@H](NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1
InChIKey: CDSKRHGFXHZEQL-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch clamp assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.56, ALogP 3.94, HBA 5, HBD 2, PSA 118.71, QED 0.35
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3C[C@H]4CC[C@@H]3C4)c12
InChIKey: QDBDQCPCCISOSM-AEJSXWLSSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 243.31, ALogP 2.46, HBA 2, HBD 2, PSA 61.54, QED 0.81
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Br)ccc2[nH]c1=O
InChIKey: ICUUOERWYGBKHB-OUKQBFOZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKKalpha (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 470.33, ALogP 5.73, HBA 3, HBD 2, PSA 78.61, QED 0.26
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(CCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: NXZXWOASWYOLBZ-HXUWFJFHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.66, ALogP 5.06, HBA 7, HBD 2, PSA 100.36, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccccc2)c1)C(=O)NCCc1ccccc1
InChIKey: SLLJIOAKGLRQOP-CCEZHUSRSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 355.44, ALogP 4.29, HBA 2, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(F)cc5F)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KZQJKMAPRMFNGT-RJKGWOMYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 606.71, ALogP 7.09, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CN(C)c1ccc2c(c1)-c1cccc3c1C(C2)N(C)CC3
InChIKey: KKEZUZPTEQWDCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7A receptor expresssed in stable HEK cell membrane incubated for 90 mins by microbeta counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 278.4, ALogP 3.5, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): NC1=N[C@@]2(c3cc(NC(=O)c4cnc(OCF)cn4)ccc3F)CO[C@@H](CF)C[C@H]2CC1(F)F
InChIKey: YTDOAMKMBQFAAC-SCLGINMFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.41, ALogP 3.14, HBA 7, HBD 2, PSA 111.72, QED 0.61
Compound (SMILES): CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1
InChIKey: MRLCNUQXWFAUNN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 368.35, ALogP 1.58, HBA 5, HBD 4, PSA 127.17, QED 0.48
Compound (SMILES): COC(=O)Cn1c(-c2ccncc2)nc2c(C(N)=O)cccc21
InChIKey: JZAKGIXPCUQOIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Displacement of tracer from PKN1 (unknown origin) by TR-FRET assay
Measurement: Ki = 25940 nM (pChEMBL 4.590000152587891)
Descriptors: MW 310.31, ALogP 1.37, HBA 6, HBD 1, PSA 100.1, QED 0.73
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](N)CC3)c12
InChIKey: QWRZJECYUOVWGI-KYZUINATSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.31, ALogP 1.54, HBA 3, HBD 3, PSA 87.56, QED 0.71
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc(C3CCCCC3)c12
InChIKey: JYQPIKLUCRVQRE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged human TYK2 catalytic domain (871 to 1187 residues) incubated for 40 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 231.3, ALogP 2.61, HBA 2, HBD 2, PSA 61.54, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)C(=O)CCCc2ccccc2)cc1
InChIKey: NBKGQJDOAOVZTL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 325.41, ALogP 2.95, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CN(Cc4cn([C@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@@H]5CO)nn4)c4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XKPQGMYSCDURHS-BQXGFVACSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 45.9 nM (pChEMBL 7.340000152587891)
Descriptors: MW 782.8, ALogP -1.92, HBA 19, HBD 5, PSA 293.46, QED 0.09
Compound (SMILES): CC(C)(C#N)c1cc(COc2ccccc2CC(=O)O)cc(-c2ccc3c(c2)[C@H](N)CO3)c1
InChIKey: SRKDCGUSWAONMJ-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of N-terminal human plasma F11a catalytic domain expressed in Escherichia coli strain BL21(DE3) using D-Leu-Pro-Arg*Rh110-D-Pro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 442.52, ALogP 4.75, HBA 5, HBD 2, PSA 105.57, QED 0.55
Compound (SMILES): CNc1nccc(-c2cc(-c3nnc[nH]3)c3nc(C)n(-c4ccnc5c(F)ccc(F)c45)c3c2)c1F
InChIKey: MXSPHGKHZVCALT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length p110gamma using PIP2 as substrate after 30 mins in presence of ATP at 2xKm concentration by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.46, ALogP 5.19, HBA 7, HBD 2, PSA 97.2, QED 0.36
Compound (SMILES): O=C(CCCCCONC(=O)c1cc(I)cc(I)c1I)NO
InChIKey: NTYOIGBEMWFXEN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 643.99, ALogP 3.23, HBA 4, HBD 3, PSA 87.66, QED 0.13
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZTEPHOYXWWHRDM-ZIIYYELXSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 2205 nM (pChEMBL 5.659999847412109)
Descriptors: MW 477.57, ALogP 4.42, HBA 4, HBD 0, PSA 43.86, QED 0.41
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)NCCCCc1ccccc1
InChIKey: IIKSZZXCTQEEMT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 343.85, ALogP 3.98, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CC[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(C(F)F)c1Cl)C(F)(F)F
InChIKey: IMIKQYITCVUQTH-AWEZNQCLSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 649.1, ALogP 5, HBA 7, HBD 3, PSA 128.7, QED 0.28
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C
InChIKey: ISCJKSNXTHTNBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by AlphaScreen displacement assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 454.51, ALogP 2.96, HBA 8, HBD 2, PSA 116.76, QED 0.6
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5ccc(S(N)(=O)=O)cc5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NSQRIPKJLSPJRG-YTFSRNRJSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 46.7 nM (pChEMBL 7.329999923706055)
Descriptors: MW 691.65
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)c4ccccc4)cc3)[nH]c2c1
InChIKey: KCALIQOEAOMMLX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.39, ALogP 4.79, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C(C)C)c3c2)CC1
InChIKey: UKYUETHIPBXYBQ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQU3
Assay: Antagonist activity at TLR9 in mouse whole blood cells assessed as inhibition of ODN-2216 induced IL-6 production by ELISA
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 435.61, ALogP 5.37, HBA 4, HBD 2, PSA 49.52, QED 0.5
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](CC(=O)N4CCC(C)(C)CC4)CC3)c12
InChIKey: ZPDYGMNVYLLBBB-WKILWMFISA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human STAT6-bla-RA1 cells assessed as reduction in IL4-induced STAT6-signalling pre-incubated for 1 hrs before human recombinant IL4 addition and further incubated for 4 hrs fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 384.52, ALogP 3.87, HBA 3, HBD 2, PSA 81.85, QED 0.84
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(NCCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: YPVQXFDCVBYNDA-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 635.53, ALogP 5.49, HBA 7, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(F)c(Cl)c1)OCC1CCNCC1
InChIKey: GUWDPEQJYFKDCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in HEK293 cells assessed as increase in IP1 accumulation incubated for 90 min by TR-HTRF assay
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 380.82, ALogP 4.83, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): N[C@@H](CCCCCC(=O)c1cocn1)c1ncc(-c2ccccc2F)[nH]1
InChIKey: UTQMWCHHCIKOKP-HNNXBMFYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 356.4, ALogP 4.04, HBA 5, HBD 2, PSA 97.8, QED 0.45
Compound (SMILES): O=C(Nc1nc2ccc(Cl)cc2s1)c1ccc([N+](=O)[O-])cc1
InChIKey: KOSDVCPJQROWRP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.76, ALogP 4.11, HBA 5, HBD 1, PSA 85.13, QED 0.58
Compound (SMILES): COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O
InChIKey: FDRGEQQVYZZVAM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): Cc1cc(Br)c(NC2=NCCN2)c2ccccc12
InChIKey: UYAOIRISFNRFCT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic receptor alpha1a (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 304.19, ALogP 3.28, HBA 3, HBD 2, PSA 36.42, QED 0.85
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccnc(C)c4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: ILHBADYWJUVAIT-REWPJTCUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 1.47 nM (pChEMBL 8.829999923706055)
Descriptors: MW 512.64, ALogP 1.28, HBA 6, HBD 3, PSA 127.5, QED 0.42
Compound (SMILES): C#CCOc1c(OC)cc2c3c1-c1cc(N)ccc1CC3N(C)CC2
InChIKey: BBXOOHQXEJHYOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 334.42, ALogP 3.04, HBA 4, HBD 1, PSA 47.72, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)ccn1
InChIKey: ZYIJXATXWSCOLH-GBYFWFCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.69 nM (pChEMBL 8.569999694824219)
Descriptors: MW 601.75, ALogP 6.21, HBA 7, HBD 1, PSA 76.94, QED 0.23
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(C)(C)C2)c(Cl)c1Cl)C(F)(F)F
InChIKey: XKAZLMDCJXONIL-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Binding affinity to human RORbeta by thermofluor assay
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 645.55, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)C(=O)NCCc1ccccc1
InChIKey: SVFUTHKHGSITNT-DHZHZOJOSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 358.24, ALogP 3.39, HBA 2, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): O=C(O)C(=O)Nc1cnc2ccccc2c1
InChIKey: BMNNICGLMNPALJ-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 216.2, ALogP 1.26, HBA 3, HBD 2, PSA 79.29, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: WTZPQXWWWHBXMA-VWNXMTODSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 503.65, ALogP 4.67, HBA 6, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): O=C1O/C(=C(/C(=O)O)c2ccc(O)c(O)c2)C(O)=C1c1ccc(O)c(O)c1
InChIKey: MRRYHTCWZKZVIH-JQIJEIRASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P68403
Assay: Inhibition of PKCbeta in rat RBL2H3 cells assessed as inhibition of ionomycin-stimulated TNFalpha release preincubated for 15 mins followed by ionomycin stimulation and measured after 3 hrs by ELISA
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.29, ALogP 1.83, HBA 8, HBD 6, PSA 164.75, QED 0.27
Compound (SMILES): CCCNC(=O)C1(c2ccc(NC(=O)c3cccc(Cl)c3)cc2)CCC1
InChIKey: UIZYWUYIFDOVIY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 370.88, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(-c2ncnc(Nc3ccc(C(=N)N)cc3)c2O)cc1
InChIKey: FQSMNGLHSXWGEE-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyroGlu-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 319.37, ALogP 3.19, HBA 5, HBD 4, PSA 107.91, QED 0.44
Compound (SMILES): CN(C)c1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCC2)cc1
InChIKey: ZLZBJQSJXZRREI-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.45, ALogP 3.32, HBA 4, HBD 3, PSA 81.67, QED 0.56
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: JHJCKCYGIJXIQG-GVDBMIGSSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.5, ALogP -0.78, HBA 11, HBD 4, PSA 187.22, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: XLEJQJHLVYRAHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 476.58, ALogP 4.51, HBA 7, HBD 2, PSA 115.04, QED 0.22
Compound (SMILES): COc1cccc(C(=O)O)c1OCC(O)c1cc(-c2ccc3c(c2)[C@H](N)CO3)cc(C(C)C)c1
InChIKey: BQMFNLPWJNBKOC-WTQRLHSKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human F9a using fluorescent peptide as substrate by florescence assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 463.53, ALogP 4.69, HBA 6, HBD 3, PSA 111.24, QED 0.44
Compound (SMILES): CC(O)CN1[C@H](C)CN(CCSC(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: GVCYHQGCEQPNRF-DFNIBXOVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.6, ALogP 4.56, HBA 4, HBD 1, PSA 26.71, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: YAPSGWICYFOODP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 418.43, ALogP 0.84, HBA 6, HBD 1, PSA 143.92, QED 0.58
Compound (SMILES): CCN(CC)c1ccc2c(c1)OC(=O)CC(C(=O)OC)=C2.Cl
InChIKey: MQRPZZGVAPLVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki = 156.1 nM (pChEMBL 6.809999942779541)
Descriptors: MW 289.33, ALogP 2.4, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5
InChIKey: KMYDIUHNPJAHHN-CTZUUEIXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 126.8 nM (pChEMBL 6.900000095367432)
Descriptors: MW 492.58, ALogP 4.32, HBA 4, HBD 3, PSA 85.79, QED 0.4
Compound (SMILES): O=C(CCCc1ccccc1)C(=O)NCCc1ccc(Oc2ccnc(Cl)n2)cc1
InChIKey: IFAVDLARDLVRRS-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KN8
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT5 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 423.9, ALogP 4.17, HBA 5, HBD 1, PSA 81.18, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2ccc(N3C(=O)C4=C(SC[C@@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)C(=O)NCC(=O)N[C@@H](Cc5ccccc5)C(=O)NNC(=O)[C@H](Cc5ccccc5)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc5ccc(O)cc5)CS4)C3=O)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IZNGBBMEBCZHBX-FTMHIQFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine human delta opioid receptor expressed in CHO cell membranes after 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1224.34
Compound (SMILES): CCCCCC1=CC(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O
InChIKey: WQJZGZRGXVDCJN-FOWTUZBSSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat TRPM8 transfected in HEK293 cells assessed as inhibition of icilin induced increase in intracellular Ca2+ concentration preincubated for 5 mins followed by icilin stimulation by Fluo4-AM dye based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.47, ALogP 5.54, HBA 3, HBD 1, PSA 54.37, QED 0.34
Compound (SMILES): O=C(O)CCNC(=S)NCCCC[C@H](NS(=O)(=O)c1cccc(F)c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCC1
InChIKey: NEJMWPNVCQYZKG-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 674.82, ALogP 2.46, HBA 6, HBD 7, PSA 181.52, QED 0.08
Compound (SMILES): COc1c2cccc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N2.O=C(O)C(F)(F)F
InChIKey: LELJACWZFWEUNI-NFQNBQCWSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of latency-associated peptide/TGF-beta binding to recombinant human integrin alphaV (Phe31 to Val992 residues) beta6 (Gly22 to Asn707 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 624.66, ALogP -1.19, HBA 8, HBD 9, PSA 253.93, QED 0.09