lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(O)c(O)c(O)c3)C(C(=O)NCc3ccc(-c4ccccc4)cc3)C2)cc1
InChIKey: ODVWLYKAIGIEPE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type recombinant HIV-1 group M subtype B BH10 reverse transcriptase RNase-associated RNase H activity expressed in Escherichia coli XL1 blue using 32P-labeled 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGUAU-3'/5'-ATACTTTAACCATATGTATCC-3' RNA/DNA template-primer as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by phosphorimaging analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 602.67, ALogP 2.88, HBA 8, HBD 5, PSA 173.5, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: MJVWIZCJQXORSJ-DHLYAETASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant human liver Cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-Phe-Phe-Arg-Leu-Lys-(Dnp)-D-Arg-NH2 as substrate incubated for 120 mins by fluorescence assay
Measurement: IC50 = 4.89 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1027.23
Compound (SMILES): Cc1cc(N(C)C(=O)[C@H]2CC[C@H](Oc3ccc(Cl)c(CO)c3)CC2)ccc1CN1CCN[C@@H](C)C1
InChIKey: APUHSFRBOLQWNH-WATLYSKOSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human GPR38 expressed in COS-7 cells
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.08, ALogP 4.54, HBA 5, HBD 2, PSA 65.04, QED 0.59
Compound (SMILES): O=C(/C=C/c1ccc(CCCCCCc2n[nH]c(=O)c3cc(F)ccc23)cc1)NO
InChIKey: DEPHVBQJDPPGQN-SDNWHVSQSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by colorimetric assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.46, ALogP 3.93, HBA 4, HBD 3, PSA 95.08, QED 0.22
Compound (SMILES): O=C(NCCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(-c2ccccc2)cc1
InChIKey: MYVUXRRMNMASTR-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 515.61, ALogP 6.48, HBA 4, HBD 1, PSA 75.44, QED 0.22
Compound (SMILES): Clc1cccc(C2NCCc3sccc32)c1
InChIKey: SGGRXQLNFXCZMO-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 249.77, ALogP 3.64, HBA 2, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4F)cc3c21
InChIKey: CQVCWJOKVYZCSB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 498.53, ALogP 3.16, HBA 7, HBD 2, PSA 93.42, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CCCCCC(=O)NO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: JVXLOTLIPAHCJB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 490.56, ALogP 4.25, HBA 9, HBD 2, PSA 114.63, QED 0.18
Compound (SMILES): Cl.Oc1ccccc1C1NCCc2c1[nH]c1ccc(F)cc21
InChIKey: IGITZBVMXYVLDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.32, ALogP 3.25, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): Cc1ccc(CON)cc1.Cl
InChIKey: NBWBUEQJIPSFEX-UHFFFAOYSA-N
Target: Alanine--glyoxylate aminotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21549
Assay: Inhibition of recombinant wild type His-tagged AGT (unknown origin) expressed in Escherichia coli BL21 using L-alanine and glyoxylate as a substrate in presence of PLP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 137.18, ALogP 1.39, HBA 2, HBD 1, PSA 35.25, QED 0.62
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)n2)cc1
InChIKey: RRSICBYSCIKCEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.6, ALogP 3.44, HBA 8, HBD 2, PSA 106.41, QED 0.48
Compound (SMILES): O=C1C=C(Cl)C(=O)c2c(O)cccc21
InChIKey: IWGFPHWJRMEFMO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 208.6, ALogP 1.89, HBA 3, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(-c2ccccc2)cc1
InChIKey: UKLYROLISOJUEM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Non-covalent inhibition of SARS-Cov-2 -Mpro incubated for 30 mins using FRET substrate measured for 1 hr by FRET-based enzymatic assay
Measurement: IC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 479.58, ALogP 5.31, HBA 4, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): Cn1ncc(-c2cc(O)c3c(=O)[nH]nc(CN)c3c2)c1-c1sc2ccccc2c1C#N
InChIKey: PLZRUVNQWKQPGX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in MTAP knockout human HCT-116 cells assessed as inhibition of PRMT5-mediated SDMA modification level incubated for 96 hrs by In-cell Western analysis
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 428.48, ALogP 3.24, HBA 8, HBD 3, PSA 133.61, QED 0.4
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc(Oc3cnoc3-c3cccc(Cl)c3)cc2)c1
InChIKey: SJXMZRXETGDLAD-BQYQJAHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) by SpectraMax 340 microplate reader Analysis
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 417.85, ALogP 6.66, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): C[C@@]1(c2c[nH]c(=O)c(=O)[nH]2)COc2cc(S(C)(=O)=O)ccc2S1
InChIKey: SUHWHWIJEZFURJ-AWEZNQCLSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 354.41, ALogP 0.87, HBA 6, HBD 2, PSA 109.09, QED 0.77
Compound (SMILES): CN1CC(N(C)C)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: PTJUBLRWFKWEAP-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.9, ALogP 2.28, HBA 5, HBD 1, PSA 73.71, QED 0.79
Compound (SMILES): O=c1[nH]c2ccc(CCCP(=O)(O)O)cc2[nH]c1=O
InChIKey: PVOFYXQGGRGEQO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.21, ALogP 0.33, HBA 3, HBD 4, PSA 123.25, QED 0.48
Compound (SMILES): CCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1
InChIKey: QJYDWVWDAVPNNP-ZHACJKMWSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) expressed in Escherichia coli BL21(DE3) pLysS cells using LC3-GST as substrate incubated for 3 hrs by coomassie brilliant blue staining based assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 246.31, ALogP 3.24, HBA 2, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): Cc1c([C@@H](C)Nc2nnc(C)c3ccc(N(C)C)cc23)cccc1C(F)(F)F
InChIKey: MDBSWOCYZRTIPB-CYBMUJFWSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to N-terminal his-TEV-Avi-tagged human recombinant SOS1 expressed in Escherichia coli assessed as inhibition constant incubated for 10 to 15 mins by HTRF displacement assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.44, ALogP 5.5, HBA 4, HBD 1, PSA 41.05, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-PUECVXPYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(N)nc3)nn2)C[C@H]1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RZHUMJSINYZTBK-KXBFYZLASA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) incubated for 1 hr in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 551.96, ALogP 4.78, HBA 8, HBD 2, PSA 128.26, QED 0.48
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4nccc(Sc5cnc(N6CCC7(CC6)CO[C@@H](C)[C@H]7N)cn5)c4Cl)ncc3F)cc2n1C(C)C
InChIKey: ZDEBEWQYXJZQRS-YVGXBJCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 mins followed by substrate addition for 30 mins by microplate reader method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 693.23, ALogP 6.73, HBA 12, HBD 2, PSA 132.79, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: XHUQDXLHUWKSRR-LBPRGKRZSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 247.06
Compound (SMILES): CCC(=O)N(Cc1ccccc1F)C1CCN(CCc2ccccc2)CC1
InChIKey: FLQRVZITEJCKGJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 78.4 nM (pChEMBL 7.110000133514404)
Descriptors: MW 368.5, ALogP 4.27, HBA 2, HBD 0, PSA 23.55, QED 0.73
Compound (SMILES): CC1CCc2c(c3cc(Nc4ccnc(Cl)c4C#N)ccc3n(C)c2=O)N1
InChIKey: MAWKLVJDUIOOTD-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 379.85, ALogP 3.95, HBA 6, HBD 2, PSA 82.74, QED 0.66
Compound (SMILES): C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ccc12
InChIKey: KYDHTIRIZUGAKI-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to human CXCR2 expressed in human U87 cells assessed as inhibition of CXCL8 AF647-binding incubated for 15 mins followed by addition of CXCL8 AF647 measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 350.39, ALogP 3.32, HBA 5, HBD 3, PSA 73.83, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(C(=O)NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]2CN(C(=O)c3ccc(C(=O)N4C[C@@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)[C@H](C(=O)N[C@H]5C[C@@H]5c5ccccc5)C4)cc3)C[C@H]2C(=O)N[C@H]2C[C@@H]2c2ccccc2)cc1
InChIKey: WNFJJYYSPSOHNI-WWXZFJFBSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1238.54
Compound (SMILES): Cc1c(CCSCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: QPCHBVJNUPTSRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate preincubated for 15 mins followed substrate addition and assessed as inhibition of PGE2 production after 30 mins by enzyme immuno-assay (EIA)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.58, ALogP 4.34, HBA 7, HBD 0, PSA 91.44, QED 0.25
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(=O)n(CCc3ccc4ncc(-c5cnn(CCOC)c5)cc4c3)n2)cc1C(F)(F)F
InChIKey: NOFHAUMRSYQCSV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 576.58, ALogP 4.59, HBA 8, HBD 1, PSA 103.93, QED 0.28
Compound (SMILES): CN(C(=O)/C=C/c1ccc(Cl)cc1)c1cccc(OCCF)c1
InChIKey: MJMROJSTKPRDLD-JXMROGBWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human HEK293 cells assessed as inhibition of capsaicin-induced influx by measuring intracellular calcium accumulation by fura-2 dye based fluorimetric assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.79, ALogP 4.36, HBA 2, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: ZTWKYWOPHSWEMW-KYQLVUBVSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 632.73, ALogP 0.7, HBA 10, HBD 5, PSA 217.74, QED 0.2
Compound (SMILES): COc1cc2ncnc(N3CCC(CN4CCN(c5ncccn5)CC4)C3)c2cc1OC
InChIKey: SLNXDUBKAUVCSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 435.53, ALogP 2.09, HBA 9, HBD 0, PSA 79.74, QED 0.58
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1C[C@H](CCCCCCCCc2ccccc2)C(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)OP(=O)(O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: AJJBWPRLFOMJCY-GUJGKPLJSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 PBD (unknown origin) using 5CF-GPMQSpTPLNG-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 951.07, ALogP 0.33, HBA 11, HBD 10, PSA 324.99, QED 0.06
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)C(C)(C)SCc2ccccc2CSC1(C)C
InChIKey: ZJJPWQKDIADBFI-NZBWMEQUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1R expressed in HEK293 cells by competitive binding assay
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1163.49
Compound (SMILES): O=C(O)COc1ccc(COc2cccc(-c3nc4ccccc4s3)c2)cc1F
InChIKey: ZWDWLYXUHHCRID-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells measured by FLIPR assay
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 409.44, ALogP 5.14, HBA 5, HBD 1, PSA 68.65, QED 0.46
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2=CCN(S(=O)(=O)Cc3ccc(Cl)cc3)CC2)cc1O
InChIKey: KUGBWLNYKDAOOT-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (181 to 426 residue) (unknown origin) measured by fluorescence polarization assay
Measurement: IC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 465.92, ALogP 1.87, HBA 6, HBD 3, PSA 136.9, QED 0.57
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(C(F)F)ccc3S2)[nH]c1=O
InChIKey: QAQPSFWATMQNDW-JTQLQIEISA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.3, ALogP 2.23, HBA 4, HBD 2, PSA 74.95, QED 0.83
Compound (SMILES): O=c1[nH]cc([C@@H]2COc3cc(Cl)ccc3S2)[nH]c1=O
InChIKey: GYTAKZVZFUMGBD-JTQLQIEISA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant full length human DAO preincubated with compound for 20 mins measured after 4 hrs by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 296.73, ALogP 1.94, HBA 4, HBD 2, PSA 74.95, QED 0.79
Compound (SMILES): NCC(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: SZIZBLVUYFEBFN-WVUFRTKPSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 1034.31
Compound (SMILES): O=C1OC(c2ccccc2C(F)(F)F)C(c2ccc3ccccc3n2)=C1O
InChIKey: UCEGCTFECGIFEK-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) assessed as residual activity
Measurement: IC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 371.31, ALogP 4.82, HBA 4, HBD 1, PSA 59.42, QED 0.66
Compound (SMILES): CCN(CCCCCCn1nc(-c2cc([N+](=O)[O-])ccc2O)ccc1=O)Cc1ccccc1OC
InChIKey: RRTCTVVIGOYJSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 480.57, ALogP 4.62, HBA 8, HBD 1, PSA 110.73, QED 0.22
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(Oc2ccccn2)c1
InChIKey: RZVSUKZPJMSSNJ-VQHVLOKHSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.23, ALogP 3.12, HBA 4, HBD 0, PSA 65.26, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NC3=N/C(=C\c4ccc5c(c4)OCO5)C(=O)N3)cc2)CC1
InChIKey: JKXDWZBWZQHPCO-PDGQHHTCSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of N-terminal GST/His6-fused human full length CLK1 (1 to 484 residues) expressed in Sf9 cells assessed as inhibition of autophosphorylation using [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 405.46, ALogP 2.11, HBA 7, HBD 2, PSA 78.43, QED 0.76
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: GIAJXBVCANDIRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate preincubated for 20 mins followed by substrate addition and measured every 30 sec for 3 mins by DTNB-based UV analysis
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.75, ALogP 7.21, HBA 5, HBD 1, PSA 76.46, QED 0.21
Compound (SMILES): COc1cc(CCc2cc(-c3nc4cc(F)c(N5C[C@@H](C)O[C@@H](C)C5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: QUDUPSBANJZEIW-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR1 (398 to 822 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 479.56, ALogP 4.51, HBA 6, HBD 2, PSA 88.29, QED 0.41
Compound (SMILES): C1=CC2N=C(CN3CCN(c4cccc5cn[nH]c45)CC3)NC2C=C1
InChIKey: SLARMLVKFFPSES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 334.43, ALogP 1.55, HBA 5, HBD 2, PSA 59.55, QED 0.89
Compound (SMILES): CCCCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C2(C)C
InChIKey: AYCQZBSSSLAPTK-YVPXXBPTSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His/SUMO tagged SARS-CoV2 main protease expressed in Escherichia coli BL21 (DE3) cells using DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence plate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 604.79, ALogP 1.48, HBA 6, HBD 5, PSA 165.81, QED 0.18
Compound (SMILES): O=C(NCCC#Cc1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1)c1ccccc1
InChIKey: FIVVWYXSJRSMQW-TXJANDSUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1 receptor expressed in Flp-In-CHO cells assessed as inhibition of forskolin stimulated cAMP accumulation incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 514.54, ALogP 1.35, HBA 10, HBD 5, PSA 154.65, QED 0.18
Compound (SMILES): COc1cc(/C=C/c2ccc(NC(=O)c3ccccc3)cc2)c(/C=C/[N+](=O)[O-])c(OC)c1
InChIKey: YXSJTJSXVUHKNA-IIXCLMFLSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-treated C57BL/6 mouse bone marrow-derived macrophages assessed as reduction in IL-1beta secretion preincubated for 3 hrs with LPS and for 30 mins with compound prior to nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 430.46, ALogP 5.37, HBA 5, HBD 1, PSA 90.7, QED 0.29
Compound (SMILES): CCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C)C(c2ccccc2C)C(=O)N3C)cc1
InChIKey: WSMFAXNIAIWIPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.57, ALogP 2.98, HBA 7, HBD 2, PSA 107.53, QED 0.58
Compound (SMILES): CCc1nc2c(c(Oc3ccc(F)cc3C(F)(F)F)n1)CCN(C1=C(Cl)C(=O)NC1=O)C2
InChIKey: HHURSKBCYNPSTA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 470.81, ALogP 3.45, HBA 6, HBD 1, PSA 84.42, QED 0.54
Compound (SMILES): CC(COc1cc2c(c3c1[C@H](C(C)C)C1=C(O3)C(C)(C)C(=O)C(C)(C)C1=O)[C@@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O)CN(C)C
InChIKey: NHBPXBKPIHDEHE-DYCCLRLQSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of N-terminal His-tagged human TDP2 expressed in Escherichia coli BL21 using 4-nitrophenyl phenylphosphonate as substrate incubated for 60 mins by EDTA based chromogenic assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 661.88, ALogP 7.44, HBA 8, HBD 0, PSA 99.21, QED 0.28
Compound (SMILES): CN(C)Cc1ccccc1NC(=O)c1cccc(NC(=O)c2cccs2)c1
InChIKey: SKPUEXCQARNWGD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 379.49, ALogP 4.31, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCCCN(CCCC)c1ccc2cc(/C=C/c3cc[n+](CCO)c4ccccc34)ccc2c1.[Cl-]
InChIKey: CNBYFNVRGXISEG-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Kd = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 453.65, ALogP 6.85, HBA 2, HBD 1, PSA 27.35, QED 0.25
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(C(=O)NCC3CCO3)s2)c1
InChIKey: YGALISXJEIZOHZ-FKSKYRLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 504.66, ALogP 4.12, HBA 6, HBD 4, PSA 91.49, QED 0.35
Compound (SMILES): CCN1CCC(c2cc3c(F)cc(-c4cc(C)c5nc(C)cn5n4)cc3nn2)CC1
InChIKey: APXTULSKNLWAOS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of HTT (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.49, ALogP 4.29, HBA 6, HBD 0, PSA 59.21, QED 0.51
Compound (SMILES): O=C(O)c1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: GAJBQEDOBOFLOW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 326.06, ALogP 3.29, HBA 4, HBD 1, PSA 68.01, QED 0.92
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNC2CCN(C)CC2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: WDXJLXZGEZCTNL-GXFZAZKKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 717.68, ALogP 7.1, HBA 6, HBD 4, PSA 102.93, QED 0.18
Compound (SMILES): [2H]C([2H])([2H])c1nnn(C)c1-c1cnc2c3ccc(S(C)(=O)=O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: SIOYBAYINDLDHP-MLBVKCQFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal His6-tagged recombinant human BRD4 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 515.64, ALogP 4.71, HBA 8, HBD 0, PSA 91.9, QED 0.34
Compound (SMILES): Nc1ncc(-c2cn(Cc3ccc(C(=O)NO)cc3)c(=O)c(N3CCOCC3)n2)cn1
InChIKey: GLLYCZSQPJHZMW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by mobility shift assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.43, ALogP 0.29, HBA 10, HBD 3, PSA 148.49, QED 0.39
Compound (SMILES): CC(=O)N1Cc2ccc(OCc3c(C)nnn3-c3ccc(F)cc3)nc2C1
InChIKey: IGANKKXNZYWZFN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro151788 from human recombinant alpha5beta3gamma2 GABAA receptor stably expressed in HEK293 cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 367.38, ALogP 2.55, HBA 6, HBD 0, PSA 73.14, QED 0.71
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4ccc(-c5ccc(S(C)(=O)=O)cc5F)nc43)CC2)cn1
InChIKey: ZYVGMKPHBBLTBB-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.57, ALogP 3.83, HBA 8, HBD 0, PSA 93.87, QED 0.43
Compound (SMILES): O=C1NCc2cc(Nc3nc(Oc4cccc5c4C(=O)CC5)c4cc[nH]c4n3)ccc21
InChIKey: UJGXVWSYYHYGKU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) using Fluorescein-Poly GAT as substrate incubated for 30 mins and measured after 60 mins by Lanthascreen assay
Measurement: IC50 = 20.64 nM (pChEMBL 7.679999828338623)
Descriptors: MW 411.42, ALogP 3.87, HBA 6, HBD 3, PSA 109, QED 0.47
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@@](C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIKey: CAMWINOYCFVBTD-MPLMQSIWSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 670.68, ALogP 5.32, HBA 7, HBD 3, PSA 148.1, QED 0.3
Compound (SMILES): Cn1ccc(-c2ccc(N(C(=O)NCc3ccccc3)C3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cc1=O
InChIKey: GXGRNWVRDQTYLG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN(CCC(N)=O)C(=O)CCl
InChIKey: AXCLMUQPEFGEEP-HNNXBMFYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli BL21 DE3 using FAM-KTSAVLQSGFRKMEK-TAMRA fluorogenic peptide as substrate preincubated for 1 hr followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.91, ALogP 1.29, HBA 4, HBD 4, PSA 137.39, QED 0.35
Compound (SMILES): CC(=O)c1c(C)[nH]c(-c2nc3ccccc3n2Cc2ccccn2)c1C
InChIKey: SJOQSQDQTSWJNI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant his tagged BRD4 BD1 (unknown origin) by Alpha screen assay
Measurement: IC50 = 2703 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.42, ALogP 4.29, HBA 4, HBD 1, PSA 63.57, QED 0.56
Compound (SMILES): CC1(C)CC1(C(=O)Nc1ccn(-c2ccccc2)n1)c1ccccc1
InChIKey: UNMRNGCCQURBSY-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.42, ALogP 4.18, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): NC(=O)CCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: XXYOQWIOCINOPD-ACZCQCEDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9EPQ1
Assay: Agonist activity at TLR1/TLR2 in wild type C57BL/6J mouse macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 990.26, ALogP 6.58, HBA 7, HBD 5, PSA 200.11, QED 0.05
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1
InChIKey: MCPVQJIWQOAKGR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) using peptide substrate in presence of ATP by radiometric HotSpot assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 528.62, ALogP 7.7, HBA 6, HBD 2, PSA 93.96, QED 0.24
Compound (SMILES): Cn1cc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)cn1
InChIKey: RWHYKFUMXGXUGY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.52, ALogP 6.51, HBA 8, HBD 2, PSA 80.55, QED 0.28
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3[nH]c(C45CCCC(CCC4)C5)nc23)cc1Cl
InChIKey: GUSBPBSSXUJDMH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-DTG from human sigma2 receptor expressed in human HEK293T cell membrane incubated for 90 mins by radioligand binding assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 451.4, ALogP 7.77, HBA 3, HBD 2, PSA 53.6, QED 0.33
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(S(N)(=O)=O)cc2)ccc1O
InChIKey: SRWLNTADTJCVRS-RQZCQDPDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 349.37, ALogP 0.81, HBA 6, HBD 3, PSA 131.08, QED 0.54
Compound (SMILES): CC1(C)Oc2c(nc3c4c2C(=O)CC[C@]4(C)[C@@]2(C)c4[nH]c5ccccc5c4C[C@@H]2C3)[C@H]1O
InChIKey: NDZADURMHLAAAV-KWJMJWPUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP expressed in Escherichia coli using p-nitrophenyl phosphate as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by absorbance based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 428.53, ALogP 4.69, HBA 4, HBD 2, PSA 75.21, QED 0.54
Compound (SMILES): C=CC[C@H]1CCN2CC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CCCCC)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]12
InChIKey: PPBSSHIKVSNTGE-VSUBAPHHSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human ASPC1 cells harboring KRAS G12D mutant assessed as inhibition of ERK phosphorylation incubated for 2 hrs by AlphaScreen-based LDH membrane integrity assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 2078.55
Compound (SMILES): COc1ccc(-c2nc3cc(N4CCN(C5CCCC5)CC4)ccn3c2NCc2ccccc2)c(OC)c1
InChIKey: XHHNBDYVBHBLEW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue hTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation preincubated with compound for 1 hrs followed by CL264 addition and measured next day by SEAP-based spectrophotometry assay
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 511.67, ALogP 5.7, HBA 7, HBD 1, PSA 54.27, QED 0.33
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)cc(F)cc4[nH]3)c2N2CC[C@H](N)C2)c1
InChIKey: PEKSFTWITUWNKO-INIZCTEOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 423.44, ALogP 4.56, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(CCCCCCC(=O)NO)c4)nc3c2)c1
InChIKey: WWGLOQFMJUZFTJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 575.71, ALogP 5.1, HBA 10, HBD 3, PSA 126.66, QED 0.09
Compound (SMILES): CNc1nc(C(=O)/C=C/c2ccc(OC)cc2)c(C)s1
InChIKey: UFLGJZHPDAVXQK-RMKNXTFCSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 in human A549 cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 288.37, ALogP 3.4, HBA 5, HBD 1, PSA 51.22, QED 0.68
Compound (SMILES): O=C(OCc1ccccc1)N1CCCCC1c1cccc(N2CCN(C3CCCC3)CC2)c1
InChIKey: XKWSAMLCSOYOCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.62, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): O=C1Nc2cc(Cl)ccc2/C1=N\NC(=O)c1c(O)cccc1Cl
InChIKey: AHZRGBLQSVPQDG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL incubated for 5 mins followed by substrate addition by cayman fluorescence based multimode microplate reader assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.16, ALogP 2.79, HBA 4, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)cc1
InChIKey: UJKFAWYLLUUCPQ-FKDDUOCFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using 7-ethoxyresorufin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.59, ALogP 4.3, HBA 7, HBD 2, PSA 106.03, QED 0.4
Compound (SMILES): O=c1n(Cc2ccc(CN3CCN(c4ccc(Cl)cc4)CC3)cc2)nc2ccccn12
InChIKey: FEBUIPJWEZWCKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human full length 5-HT1AR expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.94, ALogP 3.52, HBA 6, HBD 0, PSA 45.78, QED 0.48
Compound (SMILES): Cc1ccc(O)c(C2NCCc3c2[nH]c2ccc(F)cc32)c1.Cl
InChIKey: PBIUFAJESDMWSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 296.35, ALogP 3.56, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): OCc1cn(-c2ccc(C(F)(F)F)c(Cl)c2)nn1
InChIKey: RMNGWKCEPYOOFD-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 277.63, ALogP 2.43, HBA 4, HBD 1, PSA 50.94, QED 0.92
Compound (SMILES): O=C(O)Cc1cn(-c2ccccc2-c2nc(-c3ccc4ccccc4c3)c(-c3ccccc3)s2)nn1
InChIKey: NIRQYEZIEMPGCU-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Inhibition of FABP4 (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 488.57, ALogP 6.51, HBA 6, HBD 1, PSA 80.9, QED 0.29
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)CCCC(=O)NO)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: XPHJETVEXXFHTH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 628.73, ALogP 3.24, HBA 9, HBD 4, PSA 165.55, QED 0.15
Compound (SMILES): Nc1nc(C(=O)NCCc2cccnc2)cn2c1nc1ccccc12
InChIKey: KYBUZZJOISNZDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in HEK293 cells membrane assessed as inhibition constant preincubated for 5 mins followed by [3H]DPCPX addition and measured after 1.5 hrs by TopCount scintillation counting method
Measurement: Ki = 80.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 332.37, ALogP 1.83, HBA 6, HBD 2, PSA 98.2, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O
InChIKey: PSMRBBKXSFUJFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant wild-type bRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 497.47, ALogP 4.96, HBA 5, HBD 2, PSA 89.55, QED 0.53
Compound (SMILES): C=C(c1ccccc1)[C@@]12CC[C@H](NS(N)(=O)=O)C1CC(CCCCCCCCCC(=O)O)=C2c1ccccc1
InChIKey: SLIDCWKPFMEUQP-UHOGFZFASA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Agonist activity at LRH-1 (unknown origin) transfected in human HeLa cells measured after 24 hrs by Dual Glo luciferase reporter gene assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 550.77, ALogP 6.71, HBA 3, HBD 3, PSA 109.49, QED 0.21
Compound (SMILES): O=C(Nc1ccc(F)nc1)c1cc2cccnc2n(CCCCF)c1=O
InChIKey: SACLVIUYXBMTEX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN55212-2 from human CB2 receptor transfected in CHO cells membrane incubated for 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 358.35, ALogP 2.93, HBA 5, HBD 1, PSA 76.88, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)NC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)CC1
InChIKey: JXABLFYTPFRHJI-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 673.67, ALogP 4.92, HBA 5, HBD 5, PSA 157.48, QED 0.16
Compound (SMILES): N[C@@H](CCc1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O
InChIKey: HOBORVHHDCBXLX-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 263.25, ALogP -0.44, HBA 4, HBD 4, PSA 129.04, QED 0.56
Compound (SMILES): COC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: FRCOPIZAOPFHPW-JSJNYSNDSA-N
Target: Ubiquitin-like modifier-activating enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22314
Assay: Inhibition of UAE (unknown origin)
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 572.65, ALogP 1.41, HBA 12, HBD 3, PSA 187.68, QED 0.39
Compound (SMILES): CC(C)CNCC(=O)Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1
InChIKey: UIKHUUXDVIJVNZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 29370 nM (pChEMBL 4.53000020980835)
Descriptors: MW 526.52, ALogP 5.62, HBA 8, HBD 3, PSA 114.2, QED 0.24
Compound (SMILES): CC(C)Oc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)[O-])C4)cc3)nn2)cc1Cl.[Na+]
InChIKey: YBVMFLNCQAPZFA-UHFFFAOYSA-M
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 426.9, ALogP 3.89, HBA 6, HBD 1, PSA 80.48, QED 0.62
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc2noc(-c3ccccc3)c2c1
InChIKey: FNTWBGGJBFTZMG-PKNBQFBNSA-N
Target: Inositol hexakisphosphate kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHH9
Assay: Inhibition of N-terminal 6His-tagged/TEV cleavage site fused recombinant human IP6K2 expressed in Escherichia coli assessed as inorganic phosphate release using InsP6 as substrate in presence of ATP measured after 60 to 120 mins by malachite green based colorimetric - DIPP1 coupled enzyme assay
Measurement: IC50 = 40300 nM (pChEMBL 4.389999866485596)
Descriptors: MW 292.34, ALogP 3.6, HBA 3, HBD 0, PSA 46.34, QED 0.69