lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1sc2ncn(Cc3nc(C[C@H](O)c4ccc(Cl)cc4)no3)c(=O)c2c1C
InChIKey: KEABNWALVFPWDZ-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity against human TRPA1 expressed in HEK293K cells assessed as inhibition of AITC-induced intracellular calcium accumulation measured after 120 mins by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 459.92, ALogP 2.49, HBA 9, HBD 2, PSA 123.14, QED 0.45
Compound (SMILES): O=C(O)c1cccc(COc2ccc3c(c2)OC(F)(F)O3)c1
InChIKey: WDAMOWOTELKNIS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.24, ALogP 3.29, HBA 4, HBD 1, PSA 64.99, QED 0.94
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: GQIQWHJELWBNLI-ITGKQZKFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 813.74, ALogP 1.07, HBA 7, HBD 9, PSA 247.41, QED 0.03
Compound (SMILES): O=C(O)c1cccc(COc2cccc(C(F)(F)F)c2Cl)c1
InChIKey: YQMUINVMKGUAQN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.69, ALogP 4.64, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CNC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KITJFQIVUFPUPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 539.45, ALogP 3.24, HBA 5, HBD 3, PSA 115.81, QED 0.52
Compound (SMILES): COc1ccc(CNC2=C(c3ccccc3OC)C(=O)NC2=O)cc1Cl
InChIKey: HETLSDUMBUSZOA-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 372.81, ALogP 2.51, HBA 5, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NCCN3CC(CF)C3)cc2F)N1CC(F)(F)CO
InChIKey: LZLBFPYANSHCCS-AKJBCIBTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 522.56, ALogP 4.72, HBA 4, HBD 3, PSA 54.53, QED 0.36
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: IYQUNXKMHBCFKI-ATJXCDBQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 93211 nM (pChEMBL 4.03000020980835)
Descriptors: MW 394.45, ALogP 3.67, HBA 5, HBD 2, PSA 95.83, QED 0.47
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: REGILILZAAWJEK-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at human GPR27 expressed in HEK293 cells co-expressing FnLArrb2.GPR27V2LFc assessed as induction of beta-arrestin recruitment incubated for 10 mins measured followed by addition of D-luciferin by firefly-luciferase complementation assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 435.33, ALogP 5.35, HBA 3, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): C#CCCCn1c(C)c(C(=O)c2ccc3c(c2)CC(C)(C)C3)c2ccccc21
InChIKey: YPGCDLOIVFNBEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cells incubated for 90 mins by liquid scintillation spectrophotometry relative to control
Measurement: Ki = 1904 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.51, ALogP 5.72, HBA 2, HBD 0, PSA 22, QED 0.32
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.Cl.Cl.Cl
InChIKey: CKESNWHACHILIV-BILRHTGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 849.95, ALogP 2.35, HBA 14, HBD 4, PSA 253.05, QED 0.08
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(B(O)O)cc1)C(=O)c1sc(Nc2ccc(F)cc2)nc1-c1ccccc1
InChIKey: WOPTXZPHIVRLNG-JWGURIENSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: EC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 516.36
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1
InChIKey: QXFDNMNTISNJLZ-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of human His-tagged PERK expressed in Escherichia coli assessed as eIF2alpha phosphorylation by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 402.5, ALogP 3.96, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: DTTGSVXOYVUHMI-MCQAWPFDSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1585.84
Compound (SMILES): COc1cccc(OC)c1-n1c2c(cc(-c3nc(-c4ccc(Cl)cc4)cs3)c1=O)C(=O)CC(C)(C)C2
InChIKey: XOGDEDICIPFRQU-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): Clc1ccc(-c2nnc(SSc3nnc(-c4ccc(Cl)cc4)[nH]3)[nH]2)cc1
InChIKey: XECPKDVLOKQQQZ-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 319.92 nM (pChEMBL 6.5)
Descriptors: MW 421.34, ALogP 5.36, HBA 6, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)C[C@H](C)C(=O)O)[C@H]3[C@@H](O)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@H]12
InChIKey: IDGLEGDIDGHDEN-SRPYGMRZSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at N-terminal HA-tagged human TGR5 expressed in HEK293 cells assessed as reduction in intracellular cAMP levels incubated for 30 mins by Lance Ultra cAMP assay
Measurement: EC50 = 116.6 nM (pChEMBL 6.929999828338623)
Descriptors: MW 436.63, ALogP 3.94, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Cc1c(Cl)c(O)c(C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)O)c(O)c1C=O
InChIKey: DLZAYRRUNNMIQA-BPTKSNKRSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal His-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli using DL-dihydroorotic acid as substrate and Q0 as coenzyme by DCIP based assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.97, ALogP 4.38, HBA 5, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): Cn1cnc2ccc(-c3cc(F)c(CN4Cc5sccc5C4=O)c(F)c3)cc21
InChIKey: HGZZQZLONXOMSV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 395.43, ALogP 4.74, HBA 4, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCN(C)CC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: WINMZAMZNWRYFG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 635.6, ALogP 6.59, HBA 8, HBD 2, PSA 91.85, QED 0.19
Compound (SMILES): COc1ccc(CNc2n[nH]c3cc(F)ccc23)cc1
InChIKey: ROVPZUBYVUQQES-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 271.3, ALogP 3.32, HBA 3, HBD 2, PSA 49.94, QED 0.76
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccccc3)c(C3CCCC3)c2[nH]1
InChIKey: RSEXEDRTCCWBFA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.37, ALogP 3.66, HBA 3, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCc1cccc(C)c1-n1c(C=C(C)C)c(C(=O)N2CCNCC2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: YTRJFPWTHDGCOC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 573.16, ALogP 6.62, HBA 6, HBD 1, PSA 67.23, QED 0.28
Compound (SMILES): CN(C)CCNC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: MHOIZZGPCLULPO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 403.31, ALogP 4.14, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): CCCNC(=O)c1oc2ccc(Nc3ncnc4ccc(Cl)nc34)cc2c1C
InChIKey: WGKIMVDWIXCGER-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 4.62, HBA 6, HBD 2, PSA 92.94, QED 0.48
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc2[nH]c(=S)sc2c1
InChIKey: JYUOLDGCOLIYAT-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.42, ALogP 3.93, HBA 4, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): CC#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5OC)cc4)[nH]c23)CC1
InChIKey: ADEDRKVAYSFEMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 497.56, ALogP 3.96, HBA 6, HBD 2, PSA 114.95, QED 0.39
Compound (SMILES): CCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)CCCCC2
InChIKey: BYROVODSKREJBP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant full length C-terminal MYC/DDk-tagged DHODH using decylubiquinone as substrate measured for 1 hr by DCIP absorbance assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.52, ALogP 6.07, HBA 1, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): Cc1ccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccc(F)cc54)cc3)nn2)cc1
InChIKey: MNSCSNMJMLSVPF-MTJSOVHGSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 expressed in Baculovirus expression system using ADP-Glo as substrate measured after 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 396.43, ALogP 4.87, HBA 4, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cccc2nc(-c3c[nH]c4c(F)c(F)c(F)cc34)ccc12
InChIKey: FMNAWYZSFUYYRV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 383.37, ALogP 4.94, HBA 2, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccc(O)cc12)NC(=O)[C@H]1CCC[C@H](N)C1)C(N)=O
InChIKey: NMODHQPGHBJSAC-OMDLBSQPSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Binding affinity to N-terminal His tagged EphA4 LBD (unknown origin) (29 to 209 residues) expressed in Rosetta-Gami B(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 737.91, ALogP 2.44, HBA 7, HBD 10, PSA 254.33, QED 0.04
Compound (SMILES): CCC(=O)N[C@H]1CC[C@@H](n2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
InChIKey: FTUHBDUJQQRIGG-OYRHEFFESA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Binding affinity to wild-type human partial length TTK (N505 to V798 residues) expressed in bacterial expression system by active site-directed competition binding based Kinomescan method
Measurement: Kd = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 519.65, ALogP 3.31, HBA 9, HBD 2, PSA 104.62, QED 0.49
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C#N)cc3s2)c(Cl)c1Cl
InChIKey: FVEDUHGRGULQLT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.34, ALogP 5.94, HBA 5, HBD 2, PSA 90.8, QED 0.39
Compound (SMILES): CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](OC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](NC(=O)c5ccc(NCc6cnc7nc(N)[nH]c(=O)c7n6)cc5)C(=O)O)C(=O)O)C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
InChIKey: SNKVTLINZXZOGT-BHNHJVBGSA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Displacement of [3H]-folic acid from FRalpha (unknown origin) expressed in human KB cells after 1 hr
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1650.68
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc(N4CCOCC4)cc3)c2CN1Cc1cccc(F)c1F
InChIKey: CGLJKJPXQBOLMC-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.52, ALogP 4.03, HBA 5, HBD 2, PSA 73.49, QED 0.59
Compound (SMILES): O=C1N[C@]2(CO1)C[C@H](C(=O)N1CC(OCc3ccc(Cl)c(C(F)(F)F)c3)C1)C2
InChIKey: XXRPMMGWUWKVBJ-OYHSWFHJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human His-tagged MAGL assessed as formation of arachidonic acid using 2-acylglycerol incubated for 10 mins by mass spectrometry
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 418.8, ALogP 2.97, HBA 4, HBD 1, PSA 67.87, QED 0.82
Compound (SMILES): Cc1c(OCCCCOc2ccc(F)c(C(N)=O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: WRUHSMZDRORCCK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.5, ALogP 4.8, HBA 5, HBD 2, PSA 98.85, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(C)(C)O)cc1-c1cnc(N)c(-n2cncn2)c1
InChIKey: YBMKGRHRGCAQDY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Kinase Glo Luminescent Kinase Assay (Kglo) for PI 3-Kinase Alpha (A), PI 3-Kinase Beta (B), Vps34 (C), PI 4-Kinase Beta (D): The luminescence-based ATP detection reagent KinaseGlo was obtained from Promega, (Cat. No. V6714, Lot No. 236161) through Catalys, Wallisellen, Switzerland. L-alpha-phosphatidylinositol (PI, liver, bovine) was obtained from Avanti Polar Lipid (Cat. No. 840042C, Lot#LPI-274), phosphatidylinositol-4,5-bisphosphate (PIP(4,5)2) was obtained from Avanti Polar Lipid (Cat. No. 840046X). L-α-phosphatidylserine (PS) was obtained from Avanti Polar Lipid (Cat. No. 840032C), n-octylglucoside from Avanti Polar Lipid (Cat. No. 10634425001). Luminescence is a well established readout to determine ATP concentrations and can thus be used to follow the activity of many kinases regardless of their substrate. The Kinase Glo Luminescent Kinase Assay (Promega, Madison, Wis., USA) is a homogeneous HTS method of measuring kinase activity by quantifying the amount of ATP remaining in solution following a kinase reaction.50 nL of compound dilutions were dispensed onto black 384-well low volume Non Binding Styrene (NBS) plates (Costar Cat. No. NBS#3676). L-α-phosphatidylinositol (PI), provided as 10 mg/ml solution in methanol, was transferred into a glass tube and dried under a nitrogen beam. It was then resuspended in 3% OctylGlucoside (1-O-n-octyl-beta-D-glucopyranoside) by vortexing and stored at 4° C. 5 μl of a mix of PI/OctylGlucoside with the PI 3-kinase alpha and PI 3-kinase beta subtypes, or Vps34 or PI 4-kinase beta were added. Kinase reactions were started by the addition of 5 μl of an ATP-mix containing in a final volume 10 μl 10 mM TRIS-HCl pH 7.5, 3 mM MgCl2, 50 mM NaCl, 0.05% CHAPS, 1 mM DTT and 1 μM ATP at room temperature. Reactions were stopped with 10 μl of KinaseGlo and plates were read 10 mins later in a Synergy2 reader using an integration time of 0.1 seconds per well. 2.5 μM of NVP-BGT226 (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was added to the assay plates to generate the 100% inhibition of the kinase reaction, and the 0% inhibition was given by the solvent vehicle (90% DMSO in water). (1-(3-(trifluoromethyl)-4-(piperazin-1-yl)phenyl)-8-(6-methoxypyridin-3-yl)-3-methyl-1H-imidazo[4,5-c]quinolin-2(3H)-one) was used as a reference compound and included in all assay plates in the form of 16 dilution points in duplicate.IC50 values of the percentage inhibition of each compound at 8 concentrations (10, 3.0, 1.0, 0.3, 0.1, 0.030, 0.010 and 0.003 μM) n=2 were derived by fitting a sigmoidal dose-response curve to a plot of assay readout over inhibitor concentration as described. All fits were performed with the program XLfit4 (ID Business Solutions, Guildford, UK).
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 402.48, ALogP 1.27, HBA 8, HBD 3, PSA 136.02, QED 0.56
Compound (SMILES): Cc1cc(C#N)nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)c1
InChIKey: UFMYVRMPQBBIOR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 337.17, ALogP 3.11, HBA 5, HBD 3, PSA 102.73, QED 0.59
Compound (SMILES): CCOCc1[nH]c(=O)c(-c2nnc(Cc3ccc(Cl)cc3)o2)c(O)c1-c1c(OC)cccc1OC
InChIKey: BJUUXADEGFYYEW-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Intracellular cAMP Accumulation Assay: HEK293 cells stably expressing human APJ receptor were used to assess the activity of compounds. Cultured cells were detached and resuspended in the cAMP Homogeneous Time-Resolved Fluorescence (HTRF) assay buffer (Cisbio cat; #62AM4PEJ). The assay was performed in 384-well assay plates (Perkin-Elmer; cat #6008289) according to assay protocol provided by the manufacturer. Serial dilutions of a compound together with assay buffer containing 0.2 nM IBMX and 2 μM forskolin were added to each well containing 5,000 cells and incubated for 30 minutes at room temperature. Subsequently, cAMP D2 reagent was added in the lysis buffer followed by the EuK antibody (Cisbio; cat #62AM4PEJ) and incubated for 60 min. The fluorescence emission ratio was measured using fluorometer. The intracellular cAMP concentrations (compound-stimulated inhibition of forskolin-mediated cAMP production) were calculated by extrapolation from a standard curve using known cAMP concentrations. The EC50 values were obtained by fitting the data to a sigmoidal concentration-response curve with variable slope. The maximal achievable inhibition of forskolin-induced cAMP levels (Ymax) for each compound was expressed as relative percentage of inhibition attained using pyroglutamated apelin-13 ((Pyr1)apelin-13) peptide, which was set to 100%.The examples disclosed below were tested in the APJ in vitro assays described above and were found having human APJ cyclic AMP (hcAMP) activity. The EC50 value of each compound is presented at the end of the example description.
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 497.94, ALogP 4.6, HBA 8, HBD 2, PSA 119.7, QED 0.34
Compound (SMILES): CCCCc1[nH]c(=O)c(S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)c(O)c1-c1c(OC)cccc1OC
InChIKey: SKKNZYMYHBMECJ-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 537.61, ALogP 5.75, HBA 6, HBD 2, PSA 105.69, QED 0.28
Compound (SMILES): Cc1c(Cn2cccn2)c(-c2cc(Cl)nc(N)n2)nn1C
InChIKey: QFOZSZKFURFRGS-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human soluble adenylyl cyclase assessed as reduction in cAMP levels in the presence of alpha-32p labeled ATP by biochemical assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 303.76, ALogP 1.67, HBA 7, HBD 1, PSA 87.44, QED 0.74
Compound (SMILES): O=C(O)CCCCCOc1ccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)cc1
InChIKey: NLHQATOTLSQESN-LGKHCZOZSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 36.7 nM (pChEMBL 7.429999828338623)
Descriptors: MW 437.45, ALogP -0.06, HBA 10, HBD 5, PSA 167.39, QED 0.32
Compound (SMILES): O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: GSRZNGDNNSEOTR-LPYMAVHISA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant full length GST-tagged human SPHK1 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Alexa Fluor 647 tracer based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.38, ALogP 3.9, HBA 5, HBD 2, PSA 113.28, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3nc4cc(F)ccc4[nH]3)c2N2CCC(N)CC2)c1
InChIKey: JJAYZXFBENXPTI-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 415.52, ALogP 4.98, HBA 4, HBD 2, PSA 70.83, QED 0.5
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCC(=O)O)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: NUBALPORKWVGET-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 536.05, ALogP 5.53, HBA 6, HBD 2, PSA 101.29, QED 0.31
Compound (SMILES): CC(C)S(=O)(=O)NC(=O)C(C)(C)Oc1cccc(N2CCCC(C(=O)N(Cc3ccc(-c4cccs4)cc3)C3CC3)C2)c1
InChIKey: RWCUDVUGGLBTRF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 623.84, ALogP 5.83, HBA 7, HBD 1, PSA 96.02, QED 0.29
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC[C@@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1
InChIKey: FACWTLYMDWLMTA-ZSQFBXSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 532.71, ALogP 2.61, HBA 7, HBD 4, PSA 133.99, QED 0.31
Compound (SMILES): COC(=O)C(C)CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1
InChIKey: JKPFRMMLDXKLSX-OVVCESAVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LOX expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by arachidonic acid addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 442.64, ALogP 7.22, HBA 4, HBD 1, PSA 55.76, QED 0.29
Compound (SMILES): O=C(Cc1ccc(F)c(C(F)(F)F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: FETMKSVCEBRPAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.78, ALogP 5.56, HBA 3, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): O=C(C1CCCCC1)N1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)CC1
InChIKey: SSDMWDCIGGCLQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 478.55, ALogP 3.8, HBA 7, HBD 3, PSA 114.45, QED 0.52
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(NC(=O)CCCCCC(=O)NO)cc4)ncc3F)cc2n1C(C)C
InChIKey: VHKPWKUJIHDGJJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 533.61, ALogP 5.66, HBA 8, HBD 4, PSA 134.06, QED 0.11
Compound (SMILES): O=C(NO)c1ccc(NCc2nc(-c3cc4ccccc4s3)nn2-c2ccccc2)cc1
InChIKey: OWYVFAYACGNDLE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)-Lys-AMC as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 323.6 nM (pChEMBL 6.489999771118164)
Descriptors: MW 441.52, ALogP 4.88, HBA 7, HBD 3, PSA 92.07, QED 0.26
Compound (SMILES): C[C@@H](O)C(=O)N[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: XTDAYXIUIHCDSJ-MGCNMGEWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 585.51, ALogP 5.01, HBA 4, HBD 2, PSA 83.47, QED 0.38
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4ccccc4)nc23)cc1
InChIKey: FRDJWTUIMNCGHL-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MKN2 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1cc(C(=O)O)nc(CCc2c[nH]c3ccccc23)n1
InChIKey: ZPHSDFDMYLNDFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 470.56, ALogP 2.18, HBA 6, HBD 6, PSA 152.26, QED 0.17
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: YOKHLVWWBFXTHA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 426.52, ALogP 4.05, HBA 6, HBD 1, PSA 66.29, QED 0.53
Compound (SMILES): CCc1cccc(CC)c1-n1c(C)c(C(=O)NCc2ccccc2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: JMNHZLJVYANQSJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 > 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 568.14, ALogP 7.64, HBA 5, HBD 1, PSA 63.99, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cc(CCN2CCCC2CN2CCCC2)cc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1
InChIKey: VEDPLOZIFCWFTJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST fusion tagged human FGFR4 cytoplasmic domain (460 to 802 end residues) expressed in baculovirus expression system preincubated for 10 mins followed by substrate addition and further incubated for 30 mins in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 689.69, ALogP 7.9, HBA 8, HBD 2, PSA 91.85, QED 0.15
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3[nH]cc(C(=O)NC4CCNCC4)c3cc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: QSFVCHBPGOTEKX-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 507.72, ALogP 7.58, HBA 2, HBD 3, PSA 56.92, QED 0.27
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: QYXPHMCFSPDETG-FISOEBTQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.0274 nM (pChEMBL 10.5600004196167)
Descriptors: MW 1316.72
Compound (SMILES): Cc1cccc(C(CO)Nc2cncc(-c3ccc4[nH]nc(C)c4c3)n2)c1
InChIKey: ITOUJCOTWVZFEE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) incubated for 2 hrs in presence of ATP by FRET based LANCE assay
Measurement: IC50 = 152.77 nM (pChEMBL 6.820000171661377)
Descriptors: MW 359.43, ALogP 3.78, HBA 5, HBD 3, PSA 86.72, QED 0.5
Compound (SMILES): O=C(O)C1=Cc2cc(I)ccc2OC1C(F)(F)F
InChIKey: YKJCXFQLAGEPJU-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6 receptor expressed in human 1321N1 cells assessed as inhibition of UDP-induced intracellular calcium mobilization by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.06, ALogP 3.08, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): O=C(C[C@H](CCO)c1ccc(Cl)cc1Cl)NO
InChIKey: WWKGAIHIFOJBCT-ZETCQYMHSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (66-mer) as substrate by LC-MS analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 278.13, ALogP 2.35, HBA 3, HBD 3, PSA 69.56, QED 0.57
Compound (SMILES): C[C@@]1(c2cc(C(=O)Nc3ccc(Cl)cn3)ccc2F)CCSC(N)=N1
InChIKey: CWUAHLMMBWNMDR-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (43 to 454 residues) expressed in Escherichia coli BL21 (DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu fluorogenic peptide as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 378.86, ALogP 3.79, HBA 5, HBD 2, PSA 80.37, QED 0.85
Compound (SMILES): CC(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIKey: SZAAIHXYGRZQJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 p66/p51 reverse transcriptase L100I mutant incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: EC50 = 64.8 nM (pChEMBL 7.190000057220459)
Descriptors: MW 466.45, ALogP 5.59, HBA 6, HBD 1, PSA 105.7, QED 0.41
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)c2ccncc2)C(=O)N[C@H](/C=C(\F)S(=O)(=O)Cc2ccccc2)CCc2ccccc2)cc1
InChIKey: NAKRFJOZPXSONL-IMRRCPQVSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesain assessed as fluorescence using Cbz-Phe-Arg-AMC as substrate measured at second inhibition step by fluorometric enzyme assays
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 599.73, ALogP 5.27, HBA 5, HBD 2, PSA 105.23, QED 0.22
Compound (SMILES): CC(=O)c1ccc(NC(=O)CS(=O)(=O)c2ccccc2)cc1
InChIKey: KYOLGTXROYOPQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 317.37, ALogP 2.3, HBA 4, HBD 1, PSA 80.31, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccnc(N4CCCCC4)n3)nn2)cc1
InChIKey: RPCZMUXPBRHJRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.48, ALogP 1.27, HBA 9, HBD 1, PSA 129.12, QED 0.64
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(OCC4CCC4)C3)CC2)s1
InChIKey: JLGCDTMMQVNEKF-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 505.64, ALogP 4, HBA 7, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNC5CCCC5O)c(OC)c4)c3C)c2C)ccc1CNC1CCCC1O
InChIKey: GQAMXRBYZVGSQG-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 620.83, ALogP 7.33, HBA 6, HBD 4, PSA 82.98, QED 0.14
Compound (SMILES): COc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1OC
InChIKey: MXCHZZBIUUARTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 466.56, ALogP 4.06, HBA 7, HBD 1, PSA 78.79, QED 0.36
Compound (SMILES): C#CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: NDUFZCIDKWZPNM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 5 mins followed by addition of Kynuramine substrate and measured after 30 mins by plate reader method
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 245.66, ALogP 1.74, HBA 3, HBD 1, PSA 46.17, QED 0.81
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)NCCCCCC
InChIKey: MIADELGCYXNHNP-VYQUXUJXSA-N
Target: Neutral ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR71
Assay: Inhibition of recombinant human ASAH2 using RBM14C24 fluorogenic substrate measured at pH 7.5
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 426.69, ALogP 5.85, HBA 3, HBD 4, PSA 81.59, QED 0.14
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3ccc(Cl)cc3Cl)cc2c1
InChIKey: PBMWTLOVSZGBEY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells co-expressing luc2P/SRE assessed as firefly luciferase activity incubated for 24 hrs by Bright-Glo based serum response element (SRE) luciferase reporter assay
Measurement: EC50 = 20.59 nM (pChEMBL 7.690000057220459)
Descriptors: MW 334.2, ALogP 5.16, HBA 1, HBD 2, PSA 53.09, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccccc1Nc1ccc(Oc2ccnc(Nc3cccc(CN4CCOCC4)c3)n2)cc1
InChIKey: ABICXIBJTWORIX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET kinase (unknown origin) using poly(Glu:Tyr)(4:1) as substrate by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 590.66, ALogP 6.98, HBA 8, HBD 3, PSA 100.64, QED 0.16
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1
InChIKey: AJZXHEFXUYIUBV-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 80.3 nM (pChEMBL 7.090000152587891)
Descriptors: MW 515.52, ALogP 5.53, HBA 8, HBD 0, PSA 132.96, QED 0.08
Compound (SMILES): Fc1cccc(-c2n[nH]cc2N2CCCNCC2)c1
InChIKey: XBNNPPLRTCDVRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from 5HT7 receptor (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by liquid scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 260.32, ALogP 2.02, HBA 3, HBD 2, PSA 43.95, QED 0.87
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)O)cc2)cc1F
InChIKey: RZQGCSJWVQZYQM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 404.44, ALogP 5.2, HBA 4, HBD 1, PSA 62.13, QED 0.64
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)n1ccc2c(-c3cccc4c3ccn4C(=O)c3ccc(CNCCO)cc3)cccc21
InChIKey: MFKRTKDPCFKBDE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 586.69, ALogP 4.8, HBA 8, HBD 4, PSA 108.52, QED 0.16
Compound (SMILES): Cc1cc(C)cc(N2CCn3c2nc2c3c(=O)n(CC(=O)O)c(=N)n2C)c1
InChIKey: BLDMYLHULXCMSS-UHFFFAOYSA-N
Target: 5'-3' exonuclease PLD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV08
Assay: Inhibition of PLD3 (unknown origin) using 3'-dT-MUP as substrate by fluorescence-based screening assay
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.4, ALogP 0.87, HBA 8, HBD 2, PSA 109.14, QED 0.71
Compound (SMILES): CNc1cc(-c2ccc(NC(=O)[C@H](N)CC(C)C)cc2OC)ccn1
InChIKey: MEWRJARJAVOZFJ-MRXNPFEDSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 342.44, ALogP 3.11, HBA 5, HBD 3, PSA 89.27, QED 0.72
Compound (SMILES): C#CCNC1CCc2c(SCCc3ccc(C(F)(F)F)cc3)cccc21
InChIKey: JVBHIMQACIXDFV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 16130 nM (pChEMBL 4.789999961853027)
Descriptors: MW 375.46, ALogP 5.25, HBA 2, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): O=C(O)c1cccc(COc2ccc(C(F)(F)F)cc2)c1
InChIKey: RXRVPNVHIOZAKC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 296.24, ALogP 3.98, HBA 2, HBD 1, PSA 46.53, QED 0.93
Compound (SMILES): CNC(=O)c1cc(-c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)n(C)n1
InChIKey: VDLDITKFYXQFSD-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.45, ALogP 1.76, HBA 8, HBD 3, PSA 126.82, QED 0.42
Compound (SMILES): NC(=O)c1cccc2c1CCN2c1cc(Cc2ccco2)ccn1
InChIKey: YEHJXXSCSKCYIZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 319.36, ALogP 3.06, HBA 4, HBD 1, PSA 72.36, QED 0.8
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccccc1Cl
InChIKey: CCEWALNRCMURQB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 342.79, ALogP 1.8, HBA 5, HBD 1, PSA 76.88, QED 0.77