lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2nc(N3C[C@@H](C)N[C@@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCCC2)s1
InChIKey: OHERWAQRPFVCIV-HDICACEKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant human C-terminal GST-tagged BCL6 BTB domain C8Q/C67R/C84N triple mutant expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in SMRT/BTB domain interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 536.68, ALogP 5.83, HBA 8, HBD 3, PSA 91.41, QED 0.35
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3cccc4ccccc34)c3ccc(OC)cc23)[nH]1
InChIKey: BLMCUAUCHRYHEX-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 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 488.57, ALogP 5.09, HBA 6, HBD 2, PSA 106.08, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: OYUHIGSESZOJBJ-UWHLTILDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 713.58, ALogP -1.69, HBA 7, HBD 8, PSA 255.69, QED 0.04
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: VIFGVVNHPQYNBJ-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.04, ALogP 7.15, HBA 3, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(C#N)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: XTPBKJJFRXGTTG-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 421.48, ALogP 3.58, HBA 6, HBD 2, PSA 104.87, QED 0.66
Compound (SMILES): CC[C@@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(C(F)(F)F)ccc3s1)CCN(C(C)C)C2
InChIKey: RSAKMQKGQNAYQU-OAHLLOKOSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 524.68, ALogP 6.53, HBA 6, HBD 2, PSA 57.26, QED 0.35
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3cc(Cl)ccc3n2C)cc1
InChIKey: FUXUWQIWRAMQSI-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 33068 nM (pChEMBL 4.480000019073486)
Descriptors: MW 476.98, ALogP 4.05, HBA 6, HBD 1, PSA 94.47, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CC(NC(=O)c1cccc3cc[nH]c13)c1ccccc1O2
InChIKey: CAZFIHZLSXMBKI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 461.56, ALogP 5.19, HBA 4, HBD 2, PSA 83.66, QED 0.55
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: ONNBCDSUCDVCHG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulator activity at human CB1 receptor expressed in CHO-RD-HGA16 cells co-expressing Galpha16 assessed as suppression of 100 nM CP55,940-induced calcium mobilization pre-incubated for 15 mins by Calcium 5 dye based FLIPR assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.85, ALogP 5.72, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC1CCCc2c(-c3cccc(O)c3)nc(N)nc21
InChIKey: JDCXNNSDFFPWPI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at recombinant human Gi-coupled H3 receptor expressed in HEK293T cells assessed as reduction in histamine-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 to 15 followed by histamine addition for 10 mins and subsequent forskolin-stimulation by Glo-sensor assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 255.32, ALogP 2.87, HBA 4, HBD 2, PSA 72.03, QED 0.82
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)Cc3ccccc3)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: UAYCWYWJFRBBRB-ABRWRXFFSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.66, ALogP 6.41, HBA 3, HBD 1, PSA 59.22, QED 0.28
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(Cc3ccccc3)CC2)nc2ccsc12
InChIKey: UQMYUORMLVETCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.53, ALogP 3.13, HBA 5, HBD 1, PSA 52.23, QED 0.64
Compound (SMILES): Cn1c(=O)n(-c2cc(-c3ccc(F)cc3F)nc3[nH]ccc23)c2ccncc21
InChIKey: OCKYFSFDODRWGR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.35, ALogP 3.55, HBA 5, HBD 1, PSA 68.5, QED 0.51
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)c3cn(-c4ccccc4)cn3)[C@H]2C1
InChIKey: NUXIWBUQKROULG-CJNGLKHVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Kinetic Assay: USP30 biochemical fluorescence intensity IC50 assay Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 307.36, ALogP 1.5, HBA 5, HBD 0, PSA 65.16, QED 0.79
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC23CCC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QEFYCTKQRJHROB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 467.53, ALogP 2.13, HBA 8, HBD 1, PSA 117.83, QED 0.62
Compound (SMILES): CN1C[C@H](C(c2ccccc2)c2ccccc2)n2ccc(=O)c(O)c2C1=O
InChIKey: BPPRQTZICFMWBC-QGZVFWFLSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) CEN using m7G[5']-ppp-[5'] [m2'-O]GAA UAU(-Cy3) GCA UCA CUA GUA AGC UUU GCU CUA(-BHQ2)-3' as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 = 80.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 360.41, ALogP 3.01, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): Cc1cccc(C#CC=C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1
InChIKey: BNKGWCWPTBNUPV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 using 7-benzyloxy-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.47, ALogP 3.02, HBA 4, HBD 0, PSA 74.06, QED 0.75
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: FAXJRUVRKVEZNJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.41, ALogP 2.17, HBA 6, HBD 1, PSA 88.29, QED 0.71
Compound (SMILES): Cc1c(-c2cccnc2)ccc2c1CCNC2=O
InChIKey: CFCYGGISDOAKRO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.29, ALogP 2.34, HBA 2, HBD 1, PSA 41.99, QED 0.83
Compound (SMILES): CNS(=O)(=O)c1cccc(-c2ccc3nc(-c4c(NC(=O)CCNCCOC)sc5c4CCNC5)sc3c2)c1
InChIKey: RSXXSVHWLFJKLE-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 585.78, ALogP 3.81, HBA 9, HBD 4, PSA 121.45, QED 0.2
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](C[C@@H]2CCC[C@H]3CCCC[C@H]32)C(=O)[C@@]2(C)CO2)cc1
InChIKey: IJXUVRJYZJRYCL-DCGCUPEZSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of 20S constitutive proteasome beta 2 trypsin-like activity in human Raji cell lysates after 1 hr by competitive ABPP assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 640.82, ALogP 2.4, HBA 8, HBD 3, PSA 138.6, QED 0.26
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1
InChIKey: OXSCPDKUZWPWFR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 measured after 1.5 hrs by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.43, ALogP 3.19, HBA 3, HBD 2, PSA 65.56, QED 0.9
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4cc(F)ccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: XGZVTZSFSYSBQJ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.51, ALogP 3.39, HBA 5, HBD 2, PSA 99.67, QED 0.49
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c1)c(C)n2C
InChIKey: ZBGQARCINUDNPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to human AXL by active site dependent completion binding assay
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 547.59, ALogP 6.53, HBA 6, HBD 2, PSA 101.9, QED 0.25
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c(F)c3)c2cc1OC
InChIKey: MOJCIWPLMWZVOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 523.37, ALogP 6.29, HBA 6, HBD 1, PSA 86.75, QED 0.31
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: BOGIVBHMXQPTLQ-HBKJHRGCSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of recombinant human KLK5 expressed in expressed in Pichia pastoris X-33 cells using Boc-VPR-MCA as susbtrate measured every 60 secs for 10 mins by fluorescence based assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1619.81
Compound (SMILES): Cc1cc(-c2ccnnc2)cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F
InChIKey: RKYRWQBKSRLNLX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant KAT6A (unknown origin) expressed in C57BL/6 mouse embryonic fibroblasts assessed as reduction in cell proliferation supplemented with fresh medium containing compounds every 48 hrs after for 168 hrs under low oxygen condition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.41, ALogP 2.21, HBA 5, HBD 2, PSA 101.05, QED 0.65
Compound (SMILES): O=C(c1cnn(-c2nc3c(c(=O)[nH]2)CCC3)c1)N1CCC(c2nc3ccc(F)cc3s2)CC1
InChIKey: CUKPAUSNMKSTJU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.53, ALogP 3.21, HBA 7, HBD 1, PSA 96.77, QED 0.5
Compound (SMILES): Cn1cncc1Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)c2ncnc(N)c12
InChIKey: KCJOJEZZFTUODC-ZODIEJGPSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.47, ALogP -0.89, HBA 13, HBD 3, PSA 186.29, QED 0.41
Compound (SMILES): COCc1c(S(=O)(=O)NCc2ccc(-c3ccccc3)cc2)[nH]c2ccccc12
InChIKey: DZDVZXNVKSJSHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP55940 induced beta arrestin recruitment preincubated for 30 mins followed by addition of CP55940 for 90 mins by chemiluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.51, ALogP 4.46, HBA 3, HBD 2, PSA 71.19, QED 0.48
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2cccc(-c3ccc(-c4ccccc4)cc3)c2)N=C1N
InChIKey: CSFICYUCFDVENJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.51, ALogP 5.05, HBA 3, HBD 1, PSA 58.69, QED 0.51
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: KYQGLUNXSLQWEB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 428.72, ALogP 5.27, HBA 3, HBD 1, PSA 41.03, QED 0.62
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Cc2ccccc2)C1
InChIKey: VCRGMVPGHBLRIQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 350.25, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
InChIKey: KCLMWFZSHHKKDZ-MZFTZKIDSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1960.37
Compound (SMILES): NC(=O)c1cccc(-c2ccc3ncc(-c4cccc(O)c4)n3n2)c1
InChIKey: OKTQQTBVSUDJFI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 330.35, ALogP 2.87, HBA 5, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): OCCN(Cc1ccncc1)Cc1nc2c(OCC3CCCCC3)cccc2[nH]1
InChIKey: DXOFAXVJODXDAE-UHFFFAOYSA-N
Target: Interleukin-5 receptor subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: P21183
Assay: Inhibition of IL-5 receptor in mouse pro-B Y16 cells assessed as decrease in mIL-5 dependent cell proliferation after 48 hrs in presence of 3 units/ml mIL-5 by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.52, ALogP 3.91, HBA 5, HBD 2, PSA 74.27, QED 0.58
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc3c(c2)C(N2CC4CCC(C2)N4C(=O)C2CCC2)CC3)c1
InChIKey: MGZAVSCTQFCDMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 333.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.57, ALogP 4.27, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): Cc1c(C)n(Cc2cccc(C(F)(F)F)c2)c2ccc(C(=O)NCc3ccccn3)cc12
InChIKey: UHXPWBLZBYOPFU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 437.47, ALogP 5.65, HBA 3, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: ZMZCHJNTSWRIIW-QTFZJSDKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 758.77, ALogP 4.94, HBA 8, HBD 4, PSA 158.89, QED 0.13
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N/N=C/c2c[nH]c3cc(F)ccc23)ccc1C(=O)O
InChIKey: PCJABKUOZQSYJC-RPPGKUMJSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 418.43, ALogP 4.18, HBA 4, HBD 3, PSA 99.48, QED 0.33
Compound (SMILES): CCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NOIKEWNUBVHFRG-PFAGHSOOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1029.69
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3o2)cc1
InChIKey: MQOXLMURYUCRGW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human amyloid beta (1 to 40) assessed as reduction in aggregation measured after 24 hrs by ThT fluorescence assay
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 580.55, ALogP 6.04, HBA 10, HBD 3, PSA 148.8, QED 0.21
Compound (SMILES): O=C(c1nn(Cc2ccccc2)c2c1CC(NCCc1ccncc1)CC2)N1CCCCC1
InChIKey: ZPJMFCCFWVLJLQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor (unknown origin) expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 443.6, ALogP 3.64, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(S(=O)(=O)C5CC5)CC4)cc3n2)cc1Cl
InChIKey: WMECKPMZXCXLHT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.74 nM (pChEMBL 8.239999771118164)
Descriptors: MW 491.01, ALogP 3.68, HBA 7, HBD 0, PSA 76.38, QED 0.52
Compound (SMILES): Cc1onc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1
InChIKey: GBIKJGZDULQWSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.27, ALogP 4.36, HBA 4, HBD 0, PSA 69.17, QED 0.53
Compound (SMILES): CC(=O)NC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCCCC1
InChIKey: BMXGCTQQZNWZQM-NXCFDTQHSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 674.76, ALogP 0.61, HBA 10, HBD 5, PSA 218.71, QED 0.18
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DEOXMRIOTCQUHQ-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 531.61, ALogP 3.6, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: MDSSZYNUYNBVFZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of full length recombinant PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 418.5, ALogP 2.65, HBA 6, HBD 4, PSA 117.83, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Cl)c1
InChIKey: RVJDQKSGYITEPX-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4cccnc4OC)ccc3s1)CCNC2
InChIKey: SBJDJDGJMZAIPL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.68, ALogP 4.31, HBA 9, HBD 3, PSA 97.4, QED 0.27
Compound (SMILES): Cc1c(C(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: NBKOZIIJINIEGQ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.53, ALogP 0.55, HBA 8, HBD 1, PSA 125.67, QED 0.61
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(NC(N)=O)C4)cc3n2)cc1Cl
InChIKey: XREJCHUBVUVZKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 4.11 nM (pChEMBL 8.390000343322754)
Descriptors: MW 415.88, ALogP 2.92, HBA 6, HBD 2, PSA 94.12, QED 0.67
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIKey: UEMPSEHEUCQBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.56, ALogP 5.46, HBA 5, HBD 3, PSA 114, QED 0.29
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5nccc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: DAYAQFNKPUXICV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 536.04, ALogP 3.63, HBA 10, HBD 0, PSA 80.49, QED 0.37
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: RTAAVHZJONZWOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 89560 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.48, ALogP 2.64, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1ccc(CNc2ccc3ncc(-c4cnn(C)c4)nc3c2)c(OC)c1
InChIKey: RDTRERNJNDGFIP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild type His-tagged human FGFR3 (455 to 763 residues) expressed in Sf9 insect cells by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 375.43, ALogP 3.66, HBA 7, HBD 1, PSA 74.09, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RPUFFVGCZNBYEU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 423.4, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: NSRPCECGVYAJLW-LVBGKUAWSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 240.23, ALogP -0.87, HBA 6, HBD 3, PSA 88.07, QED 0.55
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C(C)(C)O)cc3F)c2C)C1
InChIKey: LTGWTXPFFDPZEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 523.54, ALogP 3.57, HBA 7, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): CCCCCCCCCCNCc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: TVSUNXPWVYHCKO-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 454.64, ALogP 5.14, HBA 5, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: RLVKEODNPHLFAS-AWPBVRHZSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 2843.49
Compound (SMILES): N#Cc1c(Br)cccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: RFPVZTZIBYRPGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5 (unknown origin)/MEP50 (unknown origin) by SPR assay
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 384.28, ALogP 3.71, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)c1cccnc1
InChIKey: JKWYVZTUHUVPMF-NRRWAFDESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4
Measurement: IC50 = 81800 nM (pChEMBL 4.090000152587891)
Descriptors: MW 381.52, ALogP 5.18, HBA 3, HBD 1, PSA 67.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1
InChIKey: YSHCUQUSNSOANU-IBGZPJMESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta6 (22 to 707 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): CCCCCCCC(=O)n1nc(C)c(=O)[nH]c1=O
InChIKey: DWAIKPIWURCHFV-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of SQOR (unknown origin) using sodium sulfide, sodium sulfite and coenzyme Q1 by UV absorbance method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 253.3, ALogP 1.24, HBA 5, HBD 1, PSA 84.82, QED 0.77
Compound (SMILES): O=C(O)CC[C@H](NC(=O)NC[C@@H](NC(=O)CCNC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIKey: YSUKGXICKJIKCP-QWHCGFSZSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of PSMA in human LNCaP cell extracts in presence of N-acetylaspartylglutamate by Amplex red glutamic acid dependent fluorescence-based NAALADase assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 578.32, ALogP -0.4, HBA 6, HBD 7, PSA 211.23, QED 0.15
Compound (SMILES): Cc1cccc(NC(=O)CCn2c(CCC(=O)O)nc3ccccc32)c1
InChIKey: FNESXDGXWWRKPL-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 351.41, ALogP 3.39, HBA 4, HBD 2, PSA 84.22, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: QWLCSEHZZUQZAV-ZVBLBKCWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 641.81, ALogP 7.95, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): CC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)c[nH]c2c1
InChIKey: XNQIIJCWFMWMFV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 323.42, ALogP 3.11, HBA 2, HBD 3, PSA 70.91, QED 0.65
Compound (SMILES): CC1(C)OB(c2ccc(/C=C/C(=O)c3ccccc3)cc2)OC1(C)C
InChIKey: RARHISMDMAUGCB-NTCAYCPXSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.22
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3C4CCC3CC4)c2C)n1
InChIKey: HVFQOVJVBKWARF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.36, ALogP 1.34, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): NC(=S)c1cccc(-c2ccc(O)cc2)n1
InChIKey: PHRCMUXQHHZTBT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.29, ALogP 2.09, HBA 3, HBD 2, PSA 59.14, QED 0.78
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: AGRVRDSFRWARJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.54, ALogP 4.19, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C(F)(F)F)C1=O
InChIKey: IBPGRSASCGUKNK-CPJSRVTESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 530.5, ALogP 3.46, HBA 5, HBD 2, PSA 108.05, QED 0.63
Compound (SMILES): O=C(Cc1ccccc1)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)Cc5ccccc5)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: BOMPHXMMTYXTGG-MBYRBPTLSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 961.23, ALogP 11.13, HBA 8, HBD 2, PSA 124.6, QED 0.11
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2OC(F)(F)F)cc1
InChIKey: ZCLYYICDKURZIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Agonist activity at human Gal4-DBD fused RXRgamma LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 312.24, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4cc(Br)cs4)n[nH]3)cc2)CC1
InChIKey: LKTRHROOZVJBRH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 1.711 nM (pChEMBL 8.770000457763672)
Descriptors: MW 418.36, ALogP 4.4, HBA 5, HBD 2, PSA 47.19, QED 0.66
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(=O)(=O)NC[C@@H](C)O)cc21
InChIKey: XPKYLXDBIANCLO-GOSISDBHSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 465.58, ALogP 3, HBA 6, HBD 3, PSA 104.45, QED 0.37
Compound (SMILES): Cc1ccc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1
InChIKey: VOWWIDJXXXPMDR-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 312.37, ALogP 4.37, HBA 3, HBD 1, PSA 59.04, QED 0.73
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC2=O)C1=O
InChIKey: BWEOTDVSHSWEEA-PWOHFPTNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using 0.5 nM tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.06 nM (pChEMBL 8.970000267028809)
Descriptors: MW 3052.72
Compound (SMILES): Cc1ccc(C2=CC(c3ccccc3Cl)n3nc(CCCO)nc3N2)cc1
InChIKey: MXZWBUVVDUZXKL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 380.88, ALogP 4.22, HBA 5, HBD 2, PSA 62.97, QED 0.7
Compound (SMILES): C=CC(=O)N(Cc1cc(C)no1)c1nc(-c2ccc(Cl)cc2O)cs1
InChIKey: RSDSIEXDLFJVJM-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of CMFDA binding to human N-terminal 6x-His-tagged GSTO1-1 preincubated for 30 mins followed by CMFDA addition and measured after 30 mins by in-gel fluorescence binding assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 375.84, ALogP 4.18, HBA 6, HBD 1, PSA 79.46, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SC2CCCCC2)cc1Cl
InChIKey: QBFWPSYDISFIKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 434.97, ALogP 3.01, HBA 5, HBD 3, PSA 126.56, QED 0.54
Compound (SMILES): c1cc(-c2ccc(-c3cc(CNCC4CCNCC4)sc3-c3ccc(-c4ccoc4)cc3)cc2)co1
InChIKey: HYFPEYVTCZZGEB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 494.66, ALogP 7.69, HBA 5, HBD 2, PSA 50.34, QED 0.23
Compound (SMILES): CCCCCCCCCc1nc2cc(F)c(F)cc2c(=O)n1N
InChIKey: OCAUYEVFPSOXEF-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at His6 -tagged Pseudomonas aeruginosa PqsR CBD domain expressed in Escherichia coli Rosetta 2 (DE3)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 323.39, ALogP 3.68, HBA 4, HBD 1, PSA 60.91, QED 0.6