lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)C(C)C2C)cc1
InChIKey: YXJZPQYMJBFFET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 2583 nM (pChEMBL 5.590000152587891)
Descriptors: MW 413.51, ALogP 2.81, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2OC)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: QOCUMWSHKSTIDA-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 460.53, ALogP 4.27, HBA 5, HBD 1, PSA 88.85, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2COC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MIDCBJMXHQZYDG-BDVREWPYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 823.01, ALogP -1.03, HBA 12, HBD 8, PSA 281.45, QED 0.12
Compound (SMILES): COc1cc(CN)ccc1-n1cnc2ccc(-c3ccnc4[nH]ccc34)cc21
InChIKey: JSOXABQMWOYXGZ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.43, ALogP 4.04, HBA 5, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): Cc1cc(Cn2c(N3CC4(CNC4)C3)nc3c(-c4cnc(N)nc4C)cc(Cl)cc32)cc(C)c1F
InChIKey: VZTYVJMJFGDEBA-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S3 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 492, ALogP 4.25, HBA 7, HBD 2, PSA 84.89, QED 0.44
Compound (SMILES): CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]3O
InChIKey: OZEXWSOYHYUSFA-SEOJVTTGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 660.85, ALogP 3.61, HBA 10, HBD 4, PSA 144.14, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: AAOZOLSYGYWFGV-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of Lp-PLA2 in human plasma LDL fractions using 2-thio platelet-activating factor as substrate by TMB dye based spectrophotometry
Measurement: IC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 390.48, ALogP 3.51, HBA 6, HBD 0, PSA 61.19, QED 0.44
Compound (SMILES): O=C(CCCOc1ccc2nc(-c3cn(-c4ccc(O)c(F)c4)nn3)ccc2c1)NCCCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: FBVBSZCTDJENAL-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as substrate preincubated for 30 mins followed by substrate addition
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 881.94, ALogP 7.74, HBA 13, HBD 6, PSA 202.21, QED 0.04
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnc(C)cn3)ccc2N1C(C)=O
InChIKey: ZMMRLWSKMGPWLJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.5, ALogP 4.6, HBA 4, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1cc(-c2nnc(-c3ccccc3Cl)o2)c2[nH]c(=O)c3ccccc3c(=O)c2c1
InChIKey: AJWAOBCMZAJGON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.84, ALogP 4.72, HBA 5, HBD 1, PSA 88.85, QED 0.45
Compound (SMILES): Cc1cc2cc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cnc2[nH]1
InChIKey: ZNUXYEANABFFJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.88, ALogP 4.39, HBA 4, HBD 2, PSA 87.74, QED 0.5
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4ccc(OC)cc4)C3)cc2)ccn1
InChIKey: AWMXNRTWEPBRNZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 402.45, ALogP 3.68, HBA 6, HBD 2, PSA 84.84, QED 0.66
Compound (SMILES): O=C(NCCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC(CO)(CO)CO
InChIKey: LTHUZQHBLGWNLQ-NDEPHWFRSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 666.67, ALogP 3.22, HBA 8, HBD 5, PSA 128.61, QED 0.21
Compound (SMILES): CCNCCc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: PYXDWIWBQXUGPX-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 522.57, ALogP 5.56, HBA 5, HBD 2, PSA 68.18, QED 0.25
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1ccncc1
InChIKey: PVHPZPKHRNPXOT-VOTSOKGWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in HEK293 cells using 3-cyano-7-ethoxycoumarin as substrate pretreated for 30 mins followed by substrate addition measured for 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCC(=O)Nc5ccccc5N)ccc34)n2)cn1
InChIKey: QAGVTWHQXWRSFS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human His-tagged c-Met cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using poly (Glu,Tyr)4:1 as substrate after 60 mins by spectrophotometric analysis
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 567.65, ALogP 4.43, HBA 10, HBD 2, PSA 139.18, QED 0.16
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C=C(c5ccc(C#N)cc5)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: YAEZMIRHJORXGA-RXLVGJJOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 567.81, ALogP 8.71, HBA 4, HBD 0, PSA 67.16, QED 0.26
Compound (SMILES): CCOC(=O)C1=C(CN2CC[S+]([O-])CC2)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: ZTTCXHKUCBLQFR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.02, ALogP 2.91, HBA 8, HBD 1, PSA 89.88, QED 0.49
Compound (SMILES): O=C(NNC(=O)c1csc(-c2cccnc2)n1)c1ccccn1
InChIKey: BWXWFLIPDDFCPP-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 325.35, ALogP 1.67, HBA 6, HBD 2, PSA 96.87, QED 0.71
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4ccc5ccccc5c4)[C@@H](OCc4ccc5ccccc5c4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YKZIBGJSRWVSSS-UKWJJHILSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 764.87, ALogP -0.54, HBA 15, HBD 9, PSA 260.61, QED 0.09
Compound (SMILES): COc1cccc(CNC(=O)n2c(=O)oc3ccc(Cl)cc32)c1
InChIKey: RRYPFZBWRGCZKY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 14560 nM (pChEMBL 4.840000152587891)
Descriptors: MW 332.74, ALogP 3.01, HBA 5, HBD 1, PSA 73.47, QED 0.8
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIKey: DXOUQSZKEPSXBC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 571.71, ALogP 4.79, HBA 10, HBD 3, PSA 105.57, QED 0.27
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(-n3ncc4cc(C5CC5)ccc4c3=O)c2CO)n1
InChIKey: JXISBKASJGNSFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 562.63, ALogP 3.77, HBA 11, HBD 3, PSA 144.31, QED 0.27
Compound (SMILES): CCNC(=O)c1ccc(OC)nc1
InChIKey: NHMFRXPGFDFKNQ-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 180.21, ALogP 0.84, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(F)(c4ccccn4)C3)c(N)c2c1C
InChIKey: SEMYSGKNTPMQMN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 357.41, ALogP 2.61, HBA 6, HBD 1, PSA 85, QED 0.76
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)c(F)c4)ccc3OCC)nc12
InChIKey: AFSIULIFJJDVHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.51, ALogP 3.52, HBA 7, HBD 3, PSA 122.13, QED 0.26
Compound (SMILES): Nc1ncnc2c1c(-c1cnc3[nH]c(=O)ccc3c1)nn2C1CCc2ccccc2C1
InChIKey: KDLSNQPZPRWJMI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.45, ALogP 3.04, HBA 7, HBD 2, PSA 115.37, QED 0.46
Compound (SMILES): O=S(=O)(Oc1ccccc1C(F)(F)F)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: XCMVNCXQVSNEQV-AATRIKPKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 498.57 nM (pChEMBL 6.300000190734863)
Descriptors: MW 622.62, ALogP 6.85, HBA 7, HBD 3, PSA 113.29, QED 0.15
Compound (SMILES): COC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: IOZVAZDEWBYBFU-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 388.41, ALogP 3.07, HBA 4, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: JXVSBWYJJQQJSN-FMIVXFBMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 1263 nM (pChEMBL 5.900000095367432)
Descriptors: MW 457.87, ALogP 4.92, HBA 6, HBD 1, PSA 98.08, QED 0.41
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1ccccc1
InChIKey: WRIDONKDXGWJHG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.27, ALogP 3.71, HBA 3, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): c1cncc(-c2cc3ccccc3[nH]2)c1
InChIKey: KDWAJWXWMMNKHA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19A1 (unknown origin) preincubated with NADPH followed by DBF substrate addition after 30 mins by fluorescence based assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UVEWXKOJMYQFGE-MLBLPCAVSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1662.01
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)N(C)C(=O)CN3S(C)(=O)=O
InChIKey: SACSPYSBNKVOBE-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 459.5, ALogP 2.9, HBA 5, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3cccnc3)cc2)no1
InChIKey: KOGNICNIYSBIDZ-HSZRJFAPSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.96, ALogP 4.49, HBA 6, HBD 2, PSA 117.43, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)NO
InChIKey: BNXNGMHNCWMXCN-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 358.35, ALogP 1.59, HBA 5, HBD 4, PSA 127.17, QED 0.42
Compound (SMILES): CCC(=O)NC1CCc2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C1
InChIKey: BWVFZYOLGYHOEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 417.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.51, ALogP 4.31, HBA 6, HBD 2, PSA 95.06, QED 0.49
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HHXOZCGECKUWEO-LHEWISCISA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 688.86, ALogP 5.93, HBA 9, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): c1cc(CC2CCC2)c2c(n1)N1CCNCC1CC2
InChIKey: WDUJNEUBVHIQQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Radioligand binding assays were performed using the commercially available 5-HT2 receptor agonist [125I]DOI as the radioligand and nonspecific binding was determined in the presence of unlabeled DOI at a saturating concentration of 10 μM. Competition experiments utilized 5-HT2 receptor expressing HEK293 cell membranes obtained as described in Example 3 (15-25 μg membrane protein/well) and radioligand at final assay concentrations of 0.4 to 0.6 nM. Experiments comprised addition of 95 μL of assay buffer (20 mM HEPES, pH 7.4, 10 mM MgCl2), 50 μL of membranes, 50 μL of radioligand stock, and 5 μL of test compound diluted in assay buffer to 96-well microtiter plates, which were then incubated for 1 h at room temperature. Assay incubations were terminated by rapid filtration through PerkinElmer F/C filtration plates under reduced pressure using a 96-well Packard filtration apparatus, followed by washing three times with ice cold assay buffer. Plates were then dried at 45° C. for a minimum of 2 h. Finally, 25 μL of BetaScint scintillation cocktail was added to each well and the plates were counted in a Packard TopCount scintillation counter. In each competition study, test compounds were dosed at ten concentrations with triplicate determinations at each test concentration.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): N#Cc1ccc(Nc2cc(Oc3c(Cl)cc(Cl)cc3Cl)cnc2N)cc1
InChIKey: ATFGUURYYGILQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 assessed as reduction in biotin-dUTP incorporation incubated for 40 mins using poly(rA) template and oligo(dT)16 primer by picogreen dye based spectrofluorometry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 405.67, ALogP 6.03, HBA 5, HBD 2, PSA 83.96, QED 0.55
Compound (SMILES): Cl.FCCOc1ccc(CCN2CCC(CCc3ccccc3)CC2)cc1
InChIKey: BDYZMACPOPKJEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]serotonin uptake at SERT in rat striatal synaptosomes preincubated for 5 mins followed by radioligand addition measured after 10 mins by scintillation spectrometry
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(Cc2ccccc2)c(-c2ccccc2)c1C(F)F
InChIKey: QKTMLCGPKFUYDS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.48, ALogP 6.41, HBA 4, HBD 1, PSA 56.15, QED 0.26
Compound (SMILES): NC(=O)c1cccc(CN(CC(=O)NO)Cc2cccc(C(N)=O)c2)c1
InChIKey: LPNGXNSETZWPBA-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 356.38, ALogP 0.39, HBA 5, HBD 4, PSA 138.75, QED 0.4
Compound (SMILES): O=C(c1cnc2ccccc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: RMNIXMGIGFKMEV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 9760 nM (pChEMBL 5.010000228881836)
Descriptors: MW 450.54, ALogP 2.27, HBA 6, HBD 0, PSA 75.21, QED 0.71
Compound (SMILES): COc1ccc(CC(=O)Nc2ccn(Cc3ccccc3)n2)cc1C
InChIKey: LLTSNWMQBSNMLG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 335.41, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.75
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4ccccc4)ccc2C)C3)cn1
InChIKey: LQCJJMNBYLPSCR-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of ACK1 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 479.54, ALogP 5.06, HBA 6, HBD 2, PSA 103.35, QED 0.41
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)ccc2n1
InChIKey: RAOGDYGLXIJYTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 384.84, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCc2ccccc2C1
InChIKey: FDURTFZKZKACSB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 380.46, ALogP 4.29, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: RPBPANCRQFSQRK-RYWOMTJGSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 820.09, ALogP 0.64, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): O=C1CCC2(CCN(C(CNC(=O)C3(c4ccc(F)cc4)CC3)Cc3ccc(F)cc3)CC2)N1
InChIKey: IEODBKDOSNDAIE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 oS5 chimera containing (870 to 896 residues) expressed in 293-T-REx cells by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.56, ALogP 3.47, HBA 3, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): COc1ccc([C@@H](Oc2ccc(C#N)cc2Cl)[C@H](C)NC(=O)C(C)(F)F)cn1
InChIKey: KODYLAKFCAZWNX-GTNSWQLSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.82, ALogP 3.9, HBA 5, HBD 1, PSA 84.24, QED 0.75
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1nncs1
InChIKey: VZANPRWREWRZMY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 616.56, ALogP 4.69, HBA 8, HBD 2, PSA 112.49, QED 0.39
Compound (SMILES): COc1cc(OCCCCCCCCCCCCCBr)cc(O)c1C=O
InChIKey: LYOXJJQOHIJFPD-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 429.4, ALogP 6.28, HBA 4, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4cccnc43)c2)C1=O
InChIKey: QRHDTFFVGFIUKH-FQEVSTJZSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) expressed in baculovirus infected insect cells assessed as reduction in hydrolysis of ATP to ADP after 1 to 2 hrs by ADP-MR121 633 tracer based fluorescence polarization assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 375.39, ALogP 0.46, HBA 6, HBD 2, PSA 114.34, QED 0.63
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC(C)(C)N2C
InChIKey: QQUHYDVWIHRQBS-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 276.37, ALogP 2.36, HBA 4, HBD 2, PSA 61.02, QED 0.84
Compound (SMILES): O=S(=O)(c1cnc2ccc(-c3cncc(C(F)(F)F)c3)nn12)N1CCN(c2ccccn2)CC1
InChIKey: HWARUTBUOJFTQE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 489.48, ALogP 2.72, HBA 8, HBD 0, PSA 96.59, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncc[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DQOFLXZWNXCCMA-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.49, ALogP 4.73, HBA 4, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(Sc3ccccc3C(CCC(=O)O)C(=O)O)cc2)cc1
InChIKey: KSEPBMMZVPGILK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP-9 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition measured every 10 secs for 15 mins by fluorometric assay
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 422.5, ALogP 5.55, HBA 4, HBD 2, PSA 83.83, QED 0.47
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(C3=CC=NCC3=O)nc2c1
InChIKey: FJQCAHARIQUXOF-NSHDSACASA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 444.27, ALogP 4.58, HBA 6, HBD 1, PSA 93.79, QED 0.62
Compound (SMILES): COc1cc(F)ccc1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)n1
InChIKey: ORCMTKOVGLGATH-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 457.51, ALogP 4.29, HBA 8, HBD 2, PSA 106.1, QED 0.43
Compound (SMILES): O=C(c1cnc2ccc(F)cc2c1N1CCC(F)(F)CC1)N1CCN(C(=O)C2CC2)CC1
InChIKey: COHDMCSSLIIGPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 446.47, ALogP 3.3, HBA 4, HBD 0, PSA 56.75, QED 0.73
Compound (SMILES): CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
InChIKey: OZBRAEGGHPSXJE-SUMWQHHRSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of recombinant human BRD2 bromodomain 1 (49 to 170 residues) using biotin labeled peptide substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.42, ALogP 4.27, HBA 4, HBD 1, PSA 71.78, QED 0.89
Compound (SMILES): NC(=O)Cc1ccc(Nc2cc(C(F)(F)F)nc(-c3cccc(Cl)c3)n2)cc1
InChIKey: KRRGWHSEDYQKDQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Kinetic Assay: Assays are performed in 96-well plates in a total volume of 200 μl/well. Compounds are dissolved in dimethylsulfoxide (DMSO) and added to plates in a volume of 10 μl followed by addition of 165 μl of assay mix. Plates are pre-incubated at 25° C. for 15 min and the reactions are initiated by the addition of 25 μl of cAMP followed by thorough mixing. Reaction rates are measured by monitoring the decrease in fluorescence using excitation at 355 nm and emission at 460 nm for a period of 10 min in a fluorescence plate reader. Initial rates (slopes) are determined from linear portions of the progress curves. Final concentrations of assay components are as follows: 50 mM Tris, pH 8, 10 mM MgCl2, 50 mM KCl, 2% DMSO, 5 mM tris(2-carboxyethyl)phosphine (TCEP), 0.4 mM phosphenolpyruvate (PEP), 0.01 mM NADH, 0.04 mM adenosine triphosphate (ATP), 0.004 mM cAMP, 7.5 units myokinase from yeast, 1.6 units pyruvate kinase, 2 units lactate dehydrogenase, and either 0.5 nM human PDE4D7 or 10 nM human PDE4B1. All data are percent normalized relative to controls and are presented as percent inhibition. An inhibitory concentration 50% (IC50) value is calculated by fitting of a sigmoidal dose response curve. Human PDE4D7 contained a mutation of serine 54 to aspartic acid to mimic activation by cAMP-dependent protein kinase A (PKA). Human PDE4B1 contained a corresponding mutation of serine 133 to aspartic acid to also mimic PKA activation.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 406.8, ALogP 4.59, HBA 4, HBD 2, PSA 80.9, QED 0.65
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccccc34)c12
InChIKey: YBBHADVVTLEPSZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 409.45, ALogP 5.54, HBA 5, HBD 2, PSA 92.62, QED 0.4
Compound (SMILES): Cc1cccc(C[C@@H]2C(=O)Nc3cc(Cl)ccc3C(=O)N2Cc2ccc(C(=O)O)cc2)c1
InChIKey: LUIBKELKTMHMEY-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 448.91, ALogP 4.55, HBA 3, HBD 2, PSA 86.71, QED 0.6
Compound (SMILES): Cc1c[nH]c2ncnc(O[C@H]3CC[C@H](N4C[C@@H]5C[C@H]4CO5)CC3)c12
InChIKey: MDSYPQCLEJWKME-AJNGGQMLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.42, ALogP 2.43, HBA 5, HBD 1, PSA 63.27, QED 0.94
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)CCOCc3ccccc3)cc2)n1
InChIKey: GCWJFCPMHSRKSB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 603.12, ALogP 5.97, HBA 9, HBD 2, PSA 101.08, QED 0.19
Compound (SMILES): C[C@H](Oc1cccc(Cl)c1Cl)C(=O)Nc1ccc2oc(-c3ccc(CN)cc3)nc2c1
InChIKey: IXPNMEBSUPYMMX-ZDUSSCGKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.33, ALogP 5.67, HBA 5, HBD 2, PSA 90.38, QED 0.39
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1cccc(C(F)(F)F)c1
InChIKey: HJQMJTYWECUJQW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 309.25, ALogP 2.18, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: HHBDPCCWQBHZLA-UYAOXDASSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 517.58, ALogP 3.67, HBA 7, HBD 4, PSA 158.41, QED 0.09
Compound (SMILES): O=c1cccc(/N=N/c2cccc(Cl)c2)cc1O
InChIKey: RIQYXQFBLKLHFD-FOCLMDBBSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate pretreated for 15 mins followed by substrate addition measured after 8 mins
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 260.68, ALogP 3.82, HBA 4, HBD 1, PSA 62.02, QED 0.83
Compound (SMILES): Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl
InChIKey: LGCIKUFVGKSBFD-LJLRIERRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 511.02, ALogP 5.11, HBA 6, HBD 3, PSA 97.11, QED 0.41
Compound (SMILES): O=C1C(c2ccccc2)N(S(=O)(=O)c2ccc(O)cc2)C(=O)C(c2ccccc2)N1S(=O)(=O)c1ccc(O)cc1
InChIKey: FZSXKKGJJJPNLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 84.25 nM (pChEMBL 7.070000171661377)
Descriptors: MW 578.62, ALogP 3.33, HBA 8, HBD 2, PSA 149.36, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N=C2
InChIKey: ADXURBBDRFLPIP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.55, ALogP 5.64, HBA 9, HBD 2, PSA 133.26, QED 0.23
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3scc(-c4ccc(OCC5(C)CS(=O)(=O)C5)cc4C)c3c2)cc1
InChIKey: NRDOHRGETHFOHC-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.78, ALogP 6.13, HBA 8, HBD 1, PSA 107.06, QED 0.19
Compound (SMILES): C[C@H](Oc1cccc(F)c1F)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1
InChIKey: SUIPFGCLNNWIOP-LBPRGKRZSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 395.37, ALogP 4.57, HBA 5, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): O=C(NCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccn1
InChIKey: HBJPOHDQQVIBLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.4, ALogP 2.65, HBA 4, HBD 1, PSA 48.47, QED 0.87
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4ccsc4)nn23)c1
InChIKey: SBFVAVMACZZRED-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.5, ALogP 3.42, HBA 6, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): Cl.FCCOc1cccc(CCC2CCN(CCc3ccccc3)CC2)c1
InChIKey: PZDFSTACALGBGX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]Dofetilide from human ERG expressed in HEK293 cells after 60 mins by scintillation spectrometry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 355.5, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(CCNC(=O)c2ccc(O)cc2)cc1
InChIKey: BNRZAUFDTVAFQX-UHFFFAOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Partial agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 374.48, ALogP 4.39, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CCN(S(C)(=O)=O)CC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: POHZAMMIKLXFHR-ZOBUZTSGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: Inhibition of Middle East respiratory syndrome-related coronavirus 3CL protease using Dabcyl-KTSAVLQ/SGFRKME-Edans as substrate incubated for 30 mins followed by substrate addition measured after 1 hr by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 474.58, ALogP -0.24, HBA 7, HBD 3, PSA 150.98, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(N)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BRQYZNVVGDQNTM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 565.68, ALogP 5.2, HBA 8, HBD 3, PSA 135.36, QED 0.29
Compound (SMILES): Cl.Nc1ccc(OCc2ccccc2C(F)(F)F)cc1
InChIKey: FXFQYAAHTMLMNA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.25, ALogP 3.87, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COc1cccc(F)c1-c1ccnc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)n1
InChIKey: CIKHZDKMTDPCLM-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 469.5, ALogP 4.44, HBA 8, HBD 2, PSA 119.24, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNS(=O)(=O)c4cccc5c(N(C)C)cccc45)ncnc32)[C@H](O)[C@@H]1O
InChIKey: CJDPJPUVKHWZHU-YRIIQKNPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [3H]-(R)-PIA from adenosine A3 receptor in rat testis membranes
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 640.77, ALogP 1.75, HBA 12, HBD 5, PSA 183.83, QED 0.13
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIKey: FLUJIZLIVFPWIW-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 432.41, ALogP 3.35, HBA 4, HBD 3, PSA 116.17, QED 0.6
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1
InChIKey: NGFFVZQXSRKHBM-FKBYEOEOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) using MEK1 K97R mutant as substrate preincubated for 60 to 120 mins followed by substrate addition measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 478.43, ALogP 5.3, HBA 5, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): COCC(C)Oc1cc(Oc2cccc(S(C)(=O)=O)c2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: CBKZKRGRLRQDFO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 617.75, ALogP 5.3, HBA 10, HBD 1, PSA 133.36, QED 0.34
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)n4)ccc3C)ccc2n1
InChIKey: AOLMTMCVLOTZFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant C-terminal his6-tagged B-Raf (437 to 765 residues) V600E mutant (unknown origin) catalytic domain expressed in baculovirus infected Sf21 insect cells using biotinylated Mek substrate preincubated for 60 mins measured after 3 hrs by amplified luminescence proximity homogeneous assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.42, ALogP 4.93, HBA 5, HBD 2, PSA 88.39, QED 0.46
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: OSXWNRAKZUNVDR-QHEGXUBCSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1033.21
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(C2CCOCC2)nc(N2CCN(S(C)(=O)=O)CC2)n1
InChIKey: LRNAFJHUEUYKJR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 523.57, ALogP 2.13, HBA 10, HBD 0, PSA 115.57, QED 0.48
Compound (SMILES): O=c1oc2ccc(Cl)cc2n1CC(O)c1cccc(Cl)c1
InChIKey: XSDORZPRVNQOPX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 60880 nM (pChEMBL 4.21999979019165)
Descriptors: MW 324.16, ALogP 3.63, HBA 4, HBD 1, PSA 55.37, QED 0.8