lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2ccccc2c2cc(-c3nc4cc(-c5nnn[nH]5)ccc4n3CCOC)ccc21
InChIKey: WGKATYUSGJAUQC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Test for Antagonism: 4 μl of a cAMP-d2/cell suspension (625000 cells/ml) were added to a test plate containing the substance solutions already initially introduced (0.05 μl; 100% DMSO, concentration range from 0.8 nM-16.5 μM). After a 20-minute preincubation at room temperature (RT), 2 μl of a 3xPGD2 solution (6 nM, in PBS-IBMX) were added and incubated in the presence of the agonist for a further 30 min at RT (volume: ¿6 μl). Subsequently, the reaction was stopped by addition of 2 μl of lysis buffer and incubated for a further 20 min at RT before the actual measurement (volume: ¿8 μl).
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 437.51, ALogP 4.66, HBA 7, HBD 1, PSA 86.44, QED 0.41
Compound (SMILES): Cc1nnc2n1-c1ccc(NS(C)(=O)=O)cc1C(Nc1ccc(Cl)cc1)CC2
InChIKey: HMWRGWCLFBYMFH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD2 (333 to 460 residues) by fluorescence polarization assay
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 417.92, ALogP 3.7, HBA 6, HBD 2, PSA 88.91, QED 0.68
Compound (SMILES): C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1
InChIKey: SFJGIYVIEAZRDO-CVDCTZTESA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 in human Calu1 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 433.53, ALogP 2.68, HBA 3, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): CC(C)OP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: GWFJYPOGGNSNNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.25, ALogP 3.47, HBA 8, HBD 4, PSA 133.9, QED 0.11
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(C)noc2C)c2cccnc2c1
InChIKey: FMFYPUWWJKSKRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 319.36, ALogP 4.78, HBA 5, HBD 0, PSA 64.95, QED 0.53
Compound (SMILES): COC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: OPUXIAHMXLNJDG-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 1884 nM (pChEMBL 5.71999979019165)
Descriptors: MW 487.55, ALogP 3.44, HBA 7, HBD 1, PSA 107.36, QED 0.51
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccncc3nc21
InChIKey: DGYKSZOQVJDTRZ-AQTBWJFISA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Binding affinity to human full-length JNK2 (M1 to Q382 residues) expressed in HEK293 cells measured after 1 hr by Kinomescan method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 248.25, ALogP 2.23, HBA 5, HBD 1, PSA 71.26, QED 0.38
Compound (SMILES): COc1ccccc1CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)N1CCC[C@@H]1c1ccccc1)NC(=O)c1cc(C)on1
InChIKey: MKTVLQHXEKRYNO-GRYUFTJMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 561.64, ALogP 2.66, HBA 7, HBD 3, PSA 142.87, QED 0.33
Compound (SMILES): Cc1c(C(=O)N2CCCN(CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZSHAFFZTZGZCFR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 437.43, ALogP 1.62, HBA 7, HBD 1, PSA 91.53, QED 0.67
Compound (SMILES): COCC(=O)NC1CCN(Cc2cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3s2)C1
InChIKey: VURRUFMIBIBVFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.63, ALogP 3.01, HBA 8, HBD 2, PSA 95.61, QED 0.4
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CCc2ncc(CC(C)(C)C)n2CC(=O)O)cc1
InChIKey: YRUAZZGWLPFYLO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.53, ALogP 4.93, HBA 5, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ZRFDBYNFXGNBLV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant N-terminal His-tagged human IDO1 expressed in Escherichia coli assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.19, ALogP 2.69, HBA 8, HBD 4, PSA 133.9, QED 0.12
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Nc1ccc(F)cc1
InChIKey: IESAJAZKMLPVIB-VXGBXAGGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of Estrogen ERalpha at compound concentration of 10.0 uM in the Eurofins-Panlabs radioligand binding assay (Eurofins_assay_226010)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 277.26, ALogP 3.47, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): c1cn(CCCCc2ccc(CCCCn3ccnc3)cc2)cn1
InChIKey: NIRORIVJTDRBBP-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of Sprague-Dawley rat brain microsome HO-2 preincubated for 10 mins followed by beta-NADPH addition and measured after 15 mins by gas chromatography
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.46, ALogP 4.13, HBA 4, HBD 0, PSA 35.64, QED 0.53
Compound (SMILES): COc1cccc(CN2CCC3(CC2)C(=O)N(c2ccc(-c4ccccc4)cc2)C(=O)N3c2ncccn2)n1
InChIKey: MGMVXZQIEOSRAU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of N-terminal His6-tagged truncated PHD2 (181 to 426 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 using H1F1-alpha NODD as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by mass spectrometry
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 520.59, ALogP 4.56, HBA 7, HBD 0, PSA 91.76, QED 0.34
Compound (SMILES): CN1/C(=C/C=C/C2=[N+](CCCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCCCNC(=N)Nc3ccc4[nH]c5c(c4c3)C[C@@]3(O)[C@H]4Cc6ccc(O)c7c6[C@@]3(CCN4CC3CC3)[C@H]5O7)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIKey: TUBZHZMUIIIANW-OOIQUDFMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR transiently expressed in HEK293 cell membranes measured after 60 mins
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1355.61
Compound (SMILES): [N-]=[N+]=Nc1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1
InChIKey: ODBHHPZMWNXBNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate after 15 mins in presence of NADPH by EROD assay
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 313.32, ALogP 5.56, HBA 3, HBD 0, PSA 78.97, QED 0.21
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: APQLXQAVTANNKC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 422.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 485.94, ALogP 3.43, HBA 8, HBD 1, PSA 99.63, QED 0.37
Compound (SMILES): CCC(O)c1cn(C[C@H]2CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]2NC(=O)[C@H](CC)NC)nn1.Cl
InChIKey: HELWZDXEUBAMLL-FPAAUTJVSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 615.78, ALogP 2.88, HBA 8, HBD 4, PSA 141.48, QED 0.25
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OCC(F)(F)F)c2)o1
InChIKey: AHGLJHZENXRHON-QGZVFWFLSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 499.49, ALogP 3.74, HBA 6, HBD 3, PSA 121.11, QED 0.12
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2nc(C)n(-c3ccc(C(=O)N/N=C/c4ccc(OC)cc4)cc3)c2=O)cc1
InChIKey: FNFARHRRHGLYQK-RKMZGRCJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BuChE (unknown origin) by Ellman's method
Measurement: IC50 = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 541.57, ALogP 2.27, HBA 10, HBD 2, PSA 141.2, QED 0.23
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(N)n2)cc1
InChIKey: XCABMPDQXZIWHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.4, ALogP 3.42, HBA 5, HBD 1, PSA 70.26, QED 0.69
Compound (SMILES): N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1
InChIKey: SJVGFKBLUYAEOK-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.4, ALogP 2.8, HBA 6, HBD 0, PSA 85.48, QED 0.8
Compound (SMILES): COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: BPTVMSHTWFMDLP-UHFFFAOYSA-N
Target: Hepatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P11150
Assay: Inhibition of human hepatic lipase expressed in African green monkey COS7 cells using PED-A1 as substrate incubated for 20 mins and measured every 20 secs for 10 mins by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.58, ALogP 1.99, HBA 8, HBD 2, PSA 127.35, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIKey: FFQIAIOKDXEIME-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.8, ALogP 4.91, HBA 2, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: SOGJAKADFIGMQE-CCEZHUSRSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 617.74, ALogP 5.42, HBA 11, HBD 0, PSA 111.22, QED 0.1
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RMZZFWVZACNAET-DKQBRMHGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]-CCK-8 from human CCK2R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 1851.15
Compound (SMILES): Nc1c(C(=O)NCCc2cc(F)c(N3CC4CCC(C3)N4)cc2F)sc2ncc(F)cc12
InChIKey: STOVFIMVSTZTMN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 461.51, ALogP 3.21, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2C(=O)NC3(CCCc4ccccc43)C2=O)cc1
InChIKey: PGIDIMILIZZQHU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using DL-glyceraldehyde as substrate and NADPH preincubated for 5 mins followed by substrate addition and measured for 30 mins at 2 mins interval by spectrophotometry relative to control
Measurement: IC50 = 32510 nM (pChEMBL 4.489999771118164)
Descriptors: MW 398.48, ALogP 3.28, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: IFTJEMBCNXZLST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 449.54, ALogP 2.46, HBA 6, HBD 2, PSA 118.28, QED 0.62
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1
InChIKey: HPEGNYGHOQOEET-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Activation of human Gal4-fused RXRgamma LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 309.78, ALogP 3.36, HBA 5, HBD 2, PSA 75.11, QED 0.5
Compound (SMILES): Cc1cc(O)c(Cl)c(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PDKCGZGFRIANAD-LJWNLINESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]deltrophin-2 from human recombinant DOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 634.18, ALogP 2.46, HBA 6, HBD 5, PSA 167.85, QED 0.21
Compound (SMILES): COc1cc2c(Nc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])cnc2cc1OCCCN(C)Cc1ccccc1
InChIKey: VVYOHXFCTNHUDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 540.54, ALogP 6.81, HBA 7, HBD 1, PSA 89.76, QED 0.13
Compound (SMILES): Nc1ccc2c(c1)sc(=O)n2CC(=O)c1ccc2ccccc2c1
InChIKey: SBCCWBKAQIYKKV-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 334.4, ALogP 3.68, HBA 5, HBD 1, PSA 65.09, QED 0.46
Compound (SMILES): CC(C)c1cc(C(=O)N(C)c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c(O)cc1O
InChIKey: NRTQVEBKTMOYBI-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human GST-tagged HDAC2 (1 to 488 residues) expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorimetry assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.55, ALogP 4.28, HBA 6, HBD 5, PSA 139.2, QED 0.19
Compound (SMILES): Cc1ccc(Cc2noc(-c3ccc(C4=NCCN4)cc3)n2)cc1
InChIKey: QWPNEECJKPIEMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.38, ALogP 2.99, HBA 5, HBD 1, PSA 63.31, QED 0.8
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)c2sc(CN3CCCCC3)cc2n1
InChIKey: BKCJCXXUNNRHOU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 369.47, ALogP 4.19, HBA 4, HBD 1, PSA 59.22, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@@H](O)[C@@]1(CCN(C(=O)C(C)Cc3cc4ccccc4nc3N)C1)C2
InChIKey: PLPGVKRGKFQGRA-MMBZNIQXSA-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 rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 431.54, ALogP 3.51, HBA 5, HBD 2, PSA 88.68, QED 0.66
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)N3CCN(C)CC3)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: UVALLTVYZWUCHO-KZQLAFBTSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 681.87, ALogP 2.63, HBA 9, HBD 5, PSA 152.03, QED 0.24
Compound (SMILES): Cc1nc(-c2cccc(O)c2)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: WGJUEWZFDVEKCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha MAPK (unknown origin) by ADP-Glo assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.38, ALogP 3.5, HBA 4, HBD 3, PSA 90.9, QED 0.68
Compound (SMILES): Cc1c(C(=O)N2CC[C@H](N(C)C)C2)nc(-c2ccc(C#N)c(F)c2)n1-c1ccc2nn(C)cc2c1
InChIKey: JGLUMEJYVBYXSD-NRFANRHFSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of CD11b expression after 4 days by LIVE/DEAD violet staining based FACS analysis
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 471.54, ALogP 3.52, HBA 7, HBD 0, PSA 82.98, QED 0.45
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(OC(F)F)ccc12
InChIKey: WGCHGFOMIZDBIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 447.51, ALogP 2.86, HBA 7, HBD 3, PSA 92.51, QED 0.52
Compound (SMILES): CC(C)N1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@H](C)C3)c2)C1
InChIKey: KPFPCYXIJPOUES-HNNXBMFYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: Displacement of Alexa Fluor 647-labeled GSK tracer from FLAG-6His-Tev-fused CECR2 (424 to 543 residue) (unknown origin) measured after 15 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 525.47, ALogP 2.48, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): Cc1cc(C(F)F)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12
InChIKey: VKCJFWAWBORFRI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 445.54, ALogP 3.51, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CN(C)Cc1cc(=O)oc2cc(OCc3ccc(CO)cc3)ccc12
InChIKey: KHKOKABORMZOQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cell microsomes using kynuramine as substrate measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.39, ALogP 2.93, HBA 5, HBD 1, PSA 62.91, QED 0.7
Compound (SMILES): COc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: BYIFHHTYFILUMK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC2 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.35, ALogP 2.15, HBA 4, HBD 0, PSA 24.83, QED 0.71
Compound (SMILES): COc1ccc(OCC(=O)Nc2cccc(NC(=O)c3ccc(N(C)C)cc3)c2)cc1OC
InChIKey: QZXWXWIQVBPALP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.51, ALogP 4.04, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1ccccc1Cn1cnnn1
InChIKey: KCHFQDNVLQDCGF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr FRET-based Z'-Lyte assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.33, ALogP 1.85, HBA 6, HBD 2, PSA 101.38, QED 0.6
Compound (SMILES): N#Cc1cnc2ccc(-c3c(-c4ccc(F)c(Cl)c4)ncn3CCO)nn12
InChIKey: VZZBCNXVZFAIQX-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type His-tagged TGFBR2 kinase domain (unknown origin) incubated for 1 hr by HTRF analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 382.79, ALogP 2.92, HBA 7, HBD 1, PSA 92.03, QED 0.59
Compound (SMILES): CCc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1.Cl
InChIKey: XPVZAMZQZOBSHJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 409.56, ALogP 2.82, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: LZLZJHHTZIZQKJ-FNFVYULFSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3732.29
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCNCC5)c4)c3C2)cc1C
InChIKey: YOKBBQBEOHOIER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using phosphatidyl inositol as substrate after 3 hrs by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.54, ALogP 2.98, HBA 8, HBD 2, PSA 88.09, QED 0.64
Compound (SMILES): Cc1occ(O)c(=O)c1C(=O)NCc1ccc(F)cc1
InChIKey: GQSFCPPQBBZERE-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.25, ALogP 1.72, HBA 4, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): Oc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2O
InChIKey: BFQWFRSNZBEQJB-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.42, ALogP 3.25, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): Cc1c(C(=O)N2C3CCC2CC(F)(F)C3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ACTSCKXLFLOAFY-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.38, ALogP 1.92, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): CNc1nccc(N2CC[C@H](NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1
InChIKey: GRRIIMXGYIQXDB-SFHVURJKSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in IFN-gamma-induced human HCT116 cells assessed as suppression of STAT1 phosphorylation at serine727 residue incubated for 24 hrs by infrared scanning analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.55, ALogP 2.68, HBA 7, HBD 3, PSA 88.66, QED 0.57
Compound (SMILES): O=C(NCc1cnccn1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: QIXAUNFUYNYOJY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 393.48, ALogP 2.07, HBA 7, HBD 3, PSA 108.48, QED 0.4
Compound (SMILES): COc1ccc(C(=O)N2CCN(CCOc3cccnc3)CC2)c(C)c1
InChIKey: KARLVIFVRFFIOE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 355.44, ALogP 2.24, HBA 5, HBD 0, PSA 54.9, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(N3CCNCC3)ccc21
InChIKey: NIACINIBVJMBGI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]raclopride from human recombinant dopamine D3 receptor expressed in CHO-K1 cells incubated for 120 mins by liquid scintillation counting analysis
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 343.45, ALogP 1.85, HBA 4, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccc3ccccc23)cc1
InChIKey: DMVADCNPPAGEPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as inhibition of rosiglitazone-induced N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 522.91, ALogP 8.14, HBA 4, HBD 2, PSA 75.36, QED 0.24
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCO)cc3)n(C)c2c1
InChIKey: RBGBTPFQYGLCGP-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.98, ALogP 2.94, HBA 7, HBD 2, PSA 114.7, QED 0.47
Compound (SMILES): CC(Cn1cnc2ccccc21)(C(=O)O)P(=O)(O)O
InChIKey: QUDUQQDLBUPHAQ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 1.06, HBA 4, HBD 3, PSA 112.65, QED 0.72
Compound (SMILES): CC(=O)NC1C[C@H]2C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@@H]3C(=O)N2C1
InChIKey: SGIGWAJIEAIDOA-ZTDJBDEGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human integrin alphavbeta6 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 862.99, ALogP -3.9, HBA 11, HBD 11, PSA 343.52, QED 0.05
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](C)c4ccccc4)c23)c1
InChIKey: GRLBXHULTTZEJM-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using poly(Glu, Tyr) 4:1 substrate incubated for 60 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 460.54, ALogP 6.85, HBA 5, HBD 2, PSA 80.05, QED 0.26
Compound (SMILES): Clc1ccccc1CN1CCC(CNCc2ccccc2)CC1
InChIKey: DLDJTHHLHVBYOQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human DEF3-RLuc fused CXCR4 receptor expressed in HEK293T cells co-expressing DEF3-Beta-arrestin-2-mVenus assessed as inhibition of CXCL12-induced beta-arrestin2 recruitment preincubated for 60 mins followed by CXCL12 addition measured after 20 mins by BRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 328.89, ALogP 4.34, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): Cc1noc(C)c1-c1cc(S(=O)(=O)NC2CCCC2)c2nc(C3CC3)[nH]c2c1
InChIKey: ORMGNASINOSAFB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 400.5, ALogP 3.93, HBA 5, HBD 2, PSA 100.88, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccccc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: AJMDTIJPYVWRLO-IMKOYDOMSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin)
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 624.83, ALogP 5.93, HBA 6, HBD 0, PSA 65.56, QED 0.29
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: URVMQMKGIVIILI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): NC(=O)c1cnc2ccc(-c3cccnc3)cc2c1NC1CCCCC1
InChIKey: FBAGSPXKRDFJOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 346.43, ALogP 4.14, HBA 4, HBD 2, PSA 80.9, QED 0.74
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)N[C@H](c2cccc(Cl)c2)C(F)(F)F)CC1
InChIKey: DCAAPPQAAPSMIP-ZWKOTPCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain assessed as inhibitor constant using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by susbtrate addition by fluorescence based analysis
Measurement: Ki = 745.68 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.85, ALogP 4.32, HBA 3, HBD 2, PSA 64.92, QED 0.7
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]ccc4c3)n2n1
InChIKey: DEPZFEDACDOJII-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.81, ALogP 4.35, HBA 4, HBD 2, PSA 58.01, QED 0.58
Compound (SMILES): Cl.Cl.Cl.Cl.N=C(N)N(CCCCN1CCN(CCCCN(Cc2ccc(C(F)(F)F)cc2)C(=N)N)CC1)Cc1ccc(C(F)(F)F)cc1
InChIKey: BQEUDUCJVHZQBC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation
Measurement: Kd = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 628.71, ALogP 4.99, HBA 4, HBD 4, PSA 112.7, QED 0.1
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2OC)o1
InChIKey: DLSBQJNDSTZPAA-MRXNPFEDSA-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 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.49, ALogP 2.8, HBA 6, HBD 3, PSA 121.11, QED 0.15
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCO2)OCc1ccccc1
InChIKey: HMGGLRRJVAZNKZ-REZHQCRGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate preincubated with substrate for 10 mins followed by enzyme addition by spectrophotometric analysis
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 308.33, ALogP 3.73, HBA 4, HBD 0, PSA 44.76, QED 0.48
Compound (SMILES): CCc1cc(CC)cc(-c2ccc(C(=O)O)cc2)c1
InChIKey: JJXUZQPWLRVRDC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at Gal4-LBD fused RXRbeta (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 254.33, ALogP 4.18, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCCCSc1nnc(-c2ccccc2)n1C.Cl
InChIKey: VYHRVDZNMSGPDZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from recombinant human D1 receptor transiently expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 426.56, ALogP 4.51, HBA 6, HBD 1, PSA 51.97, QED 0.38
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3c(Cl)cccc3c(=O)[nH]2)cc1
InChIKey: BMZFSQDDGKZEHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.77, ALogP 3.47, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1C(Br)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: LBQYRAPMKLCDSR-SBWOFWGBSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 523.42, ALogP 4.86, HBA 7, HBD 0, PSA 95.97, QED 0.32
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIKey: XROVNERVLRWCAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Test of Small Molecule Compounds for Inhibiting the Activity of VEGFR-2 Kinase: 1. Dilution of the compound: a total of 12 concentrations were obtained using a 4-fold gradient dilution from the highest concentration of 10000 nM (the maximum final concentration of the drug used in this experiment is 10000 nM, and the minimum final concentration is 0.002384 nM),2. 2.5 μl of the gradient-diluted compounds was taken with a transfer pipette to a 384-well plate,3. Addition of enzyme: 5 μl of 2×VEGFR-2 kinase was taken with a transfer pipette to the corresponding reaction well of the 384-well plate, which was mixed and pre-reacted at room temperature for 30 min,4. 2.5 μl of 4× substrate/ATP Mix was taken with a transfer pipette to the corresponding reaction well of the 384-well plate,5. Negative control: 2.5 μl/well 4× substrate/ATP Mix and 7.5 μl 1× Kinase Assay Buffer were added to the wells of the 384-well plate,Positive control: 2.5 μl/well 4× substrate/ATP Mix, 2.5 μl/well 1× Kinase Assay Buffer containing 4% DMSO, and 5 μl/well 2×VEGFR-2 solution were added to the 384-well plate. The final concentration of DMSO in the reaction system is 4%,6. The mixture was mixed well and then centrifuged and reacted at room temperature in dark for 60 min,7. Termination of the enzymatic reaction: 5 μl of 4× Stop solution was taken with a transfer pipette to the wells of the 384-well plate, mixed and then centrifuged, and reacted at room temperature for 5 min,8. Development of the reaction: 5 μl of 4× Detection Mix was taken with a transfer pipette to the wells of the 384-well plate for color development, and the mixture was mixed and then centrifuged and reacted at room temperature for 60 min,9. The 384-well plate was placed into the Envision plate reader and the signal was detected using the appropriate program,10. Analysis and processing of the raw data:The drug concentrations and the corresponding inhibition rates were input into GraphPad Prism5 for calculation, and the inhibition rate of the compound was calculated as follows: inhibition rate (%)=[1−(experimental well reading value−negative control well reading value)/(positive control well reading value−negative control well reading value)]×100%. Processing with GraphPad Prism5 software yielded the corresponding IC50 value (the concentration of the compound at which 50% of the highest inhibition of the enzyme is achieved).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 546.89, ALogP 6.52, HBA 7, HBD 2, PSA 103.83, QED 0.29
Compound (SMILES): C/C=C/C/C(C)=C\[C@@H]1OC(=O)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]2O)/C=C/C[C@H](OC)/C(C)=C/[C@@H](C)C[C@H]2C=C[C@H]1OO2
InChIKey: CQLLFSOVOHCWRU-SZIPKRNLSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P16615
Assay: Inhibition of SERCA2a (unknown origin)
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 622.75, ALogP 3.24, HBA 11, HBD 3, PSA 142.37, QED 0.21
Compound (SMILES): C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: MGZKYOAQVGSSGC-DLBZAZTESA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 503.39, ALogP 4.49, HBA 7, HBD 2, PSA 94.6, QED 0.46
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(S(N)(=O)=O)cc21
InChIKey: NUOSEGUBWBCTJI-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 393.47, ALogP 2.5, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4cc(C)ccc4[nH]3)CC2)cc1
InChIKey: YANXWMHYXTZCSA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.49, ALogP 3.32, HBA 4, HBD 1, PSA 57.8, QED 0.7
Compound (SMILES): COC(=O)CCn1c2cc(OC)ccc2c2ccnc(C)c21
InChIKey: QLMKOBFAGMGYOS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 298.34, ALogP 3.07, HBA 5, HBD 0, PSA 53.35, QED 0.69
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccc2ccccc2c1O
InChIKey: WOZXYMSMGOPKHW-ACCUITESSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 556.6 nM (pChEMBL 6.25)
Descriptors: MW 304.35, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): COc1ccc(C(=O)c2sc3nnc(C)c(C)c3c2N)cc1
InChIKey: ZNODMHKRIVRESL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 313.38, ALogP 3.13, HBA 6, HBD 1, PSA 78.1, QED 0.75
Compound (SMILES): CC1=NC2(CCN(C)CC2)C(=O)N(c2c(C)cccc2C)C1=O
InChIKey: UOZGZTQNYJCRFH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to human histamine 2 receptor expressed in HEK cells by radioligand binding assay
Measurement: Ki = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 313.4, ALogP 2.1, HBA 4, HBD 0, PSA 52.98, QED 0.75
Compound (SMILES): CCNc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1
InChIKey: LXRKIRGIHYIFJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.57, ALogP 2.69, HBA 7, HBD 4, PSA 95.31, QED 0.47
Compound (SMILES): CC(C)OC(=O)[C@H](Cn1ccnc1)NC(=O)c1ccc(-c2ccccc2)cc1F
InChIKey: AWWUYDZLEDJEGP-FQEVSTJZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac pre-incubated for 10 mins before NADPH addition and measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 395.43, ALogP 3.44, HBA 5, HBD 1, PSA 73.22, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2
InChIKey: WIZBIQCUWVRTIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 10 mins in presence of NADPH
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.59, ALogP 3.96, HBA 8, HBD 2, PSA 126.39, QED 0.5