lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C(C)C)c(=O)c3c2C)c1Cl
InChIKey: LOLGHIYCCWBOTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 466.97, ALogP 4.97, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CC(C)c1c(OCc2cn(-c3ccc(C=O)cc3)nn2)ccc2c1CC[C@H]1C(C)(C)CCC[C@]21C
InChIKey: DPQXHKWQOBVHOQ-BHBYDHKZSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99755
Assay: Inhibition of recombinant human PIP5K1alpha expressed in Escherichia coli BL21 (DE3) using phosphatidylinositol-4-phosphate as substrate preincubated for 10 mins followed by substrate and ATP addition and further incubated under dark condition with constant shaking for 30 mins by capillary electrophoresis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.65, ALogP 6.81, HBA 5, HBD 0, PSA 57.01, QED 0.37
Compound (SMILES): COc1cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nn(C)c5C)c43)C2=O)c2c(c1)cc(C(=O)O)n2C
InChIKey: AVEGCCSZLDIRNC-JOCHJYFZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Fluorescence Polarization Anisotropy Competition Assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2)that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207 A96T,G110R, Δ35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. For the FITC-BAK assay 2.5 uL compound is added to 47.5 μL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 μM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. For the FITC-Bim assay, compound is added to 40 uL of assay buffer containing protein, 15 minutes prior to addition of 10 μL of the FITC-Bim peptide, for a final DMSO concentration of 0.165% and a top concentration of 200 nM. A FITC-Bim peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature.
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 742.7, ALogP 9.01, HBA 8, HBD 1, PSA 103.75, QED 0.15
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2ccccc2)cc1.Cl.Cl
InChIKey: HCBPOKJZBPXSHV-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 360.5, ALogP 4.58, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIKey: NKLQTLSLYGXNEC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.49, ALogP 2.38, HBA 7, HBD 0, PSA 86.03, QED 0.65
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CN(C4COC4)C2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UTEQDUIVJVDWDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 654.81, ALogP 3.81, HBA 9, HBD 2, PSA 113.83, QED 0.28
Compound (SMILES): CNC(=O)c1ncn2nc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3F)ccc12
InChIKey: DEMIJBHEBVXGEO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.89, ALogP 2.89, HBA 8, HBD 2, PSA 127.58, QED 0.41
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCNc1cccc2cccnc12
InChIKey: XOVKZHWKOUZMPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.49, ALogP 4.27, HBA 4, HBD 2, PSA 63.25, QED 0.58
Compound (SMILES): CN1CCN(c2ccc3c(Nc4n[nH]c5ccc(Cc6cc(F)cc(F)c6)cc45)nn(CCO)c3c2)CC1
InChIKey: JLRATSHMWVEKGL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) preincubated for 30 mins followed by ATP and U Light-poly GT addition and measured after 2 hrs by multilabel plate reader method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 517.58, ALogP 4.27, HBA 7, HBD 3, PSA 85.24, QED 0.3
Compound (SMILES): O=S(=O)(c1cnc(CO)s1)N1CCC(c2cn3ncnc3cc2Cl)CC1
InChIKey: VDWUGKBZCWXGOB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 413.91, ALogP 1.9, HBA 8, HBD 1, PSA 100.69, QED 0.7
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: XCEZZUBHIBNAMP-SCYSVOPUSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1149.37
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)c(O)c(C(=O)NCC(=O)O)n1
InChIKey: VDUOPPUHNPTJLU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.4, ALogP 2.56, HBA 5, HBD 3, PSA 112.41, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)C2(NC(=O)Oc3ccccc3)CCCCC2)cc1OC
InChIKey: VMSDWECWNGPMNW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.46, ALogP 4.13, HBA 5, HBD 2, PSA 85.89, QED 0.76
Compound (SMILES): CC(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIKey: PLUBTBPNKJAZMZ-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 615.46, ALogP 6.14, HBA 5, HBD 1, PSA 71.95, QED 0.14
Compound (SMILES): CCOC(=O)[C@@H]1CC[C@H](NCc2ccc(-c3cccc([C@@H](C)NC(=O)c4cc(NC5CNC5)ccc4C)c3)s2)C1
InChIKey: GYLWGUGHCJKMOR-SDUSCBPUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 560.76, ALogP 5.42, HBA 7, HBD 4, PSA 91.49, QED 0.23
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)CCOCCOCCOCCNC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)CC2)n1
InChIKey: YREDQWVZKZOPJD-LHEWISCISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 1074.13
Compound (SMILES): COc1cccc(Cc2c(C)nc3ncnn3c2N(C)C)c1
InChIKey: RDSCBZOKSMIBGK-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.36, ALogP 2.1, HBA 6, HBD 0, PSA 55.55, QED 0.74
Compound (SMILES): CN(Cc1cccc(O)c1)Cc1cn(C)c2ccc(C(=O)NCCCN)cc12
InChIKey: OJUJATBFQSVWQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 380.49, ALogP 2.59, HBA 5, HBD 3, PSA 83.52, QED 0.52
Compound (SMILES): CCc1c(C)c2c(c(C)c1O)O[C@H]1C(=C(C)C(=O)[C@@H](O)[C@]1(C)OC)OC2=O
InChIKey: RDROCCUUDGVOON-HBFSDRIKSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 NanoLuc fusion vector (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET luminescence assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.41, ALogP 2.11, HBA 7, HBD 2, PSA 102.29, QED 0.76
Compound (SMILES): CC1(C)C=Cc2c(ccc3cc(C(=O)N/N=C/c4cnc5ccccc5c4)oc23)O1
InChIKey: YTDRVBQFGMRJNW-VULFUBBASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-COV-2 main protease using fluorogenic substrate (DABCYL)-Lys-Thr- Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-(EDANS)-NH2 measured every 5 mins for 50 mins by plate reader assay
Measurement: IC50 = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 397.43, ALogP 4.93, HBA 5, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): COc1cc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)ccc1O
InChIKey: FDKQKWWEFFPJNS-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 320.31, ALogP 0.35, HBA 9, HBD 4, PSA 176.44, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(C=O)o2)ncc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: BVMCPDLSBHSGKZ-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 434.46, ALogP 3, HBA 10, HBD 1, PSA 117.07, QED 0.48
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC3CCCC3)s2)c1
InChIKey: LWKRIGYXJJRJNT-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 477.67, ALogP 5.58, HBA 5, HBD 3, PSA 76.38, QED 0.36
Compound (SMILES): CCOC(=O)CN1CCc2nc(C(=O)Nc3cccc(-c4cccc(F)c4F)c3Cl)ccc2C1
InChIKey: MJVIVJGFDYUTPU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 33825 nM (pChEMBL 4.46999979019165)
Descriptors: MW 485.92, ALogP 4.85, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): Cn1cc(CNCc2ccc(O)cc2)c2cc(C(=O)NCc3cccc(CN)c3)ccc21
InChIKey: CHFFSMSQMUXBOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 428.54, ALogP 3.56, HBA 5, HBD 4, PSA 92.31, QED 0.35
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cn[nH]c3)cc1-2)C(N)=O
InChIKey: MNIJFLBCLNXSMR-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 335.36, ALogP 2.89, HBA 4, HBD 2, PSA 90.23, QED 0.77
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(O)c(OC)c3)c(=O)n2C1c1ccc(OCC)cc1
InChIKey: LDHCNVIGDBDAIR-STZFKDTASA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.57, ALogP 2.91, HBA 9, HBD 1, PSA 99.35, QED 0.51
Compound (SMILES): O=C(NCC(F)(F)F)c1cc(-c2cnc3[nH]c(-c4ccccc4)cc3c2)cs1
InChIKey: QBUHBXIJSBYBKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.41, ALogP 5.25, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1Cc1ccccc1
InChIKey: ITTXKNUVPPNQFN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 267.34, ALogP 2.09, HBA 5, HBD 0, PSA 46.32, QED 0.73
Compound (SMILES): O=C(Nc1cccc(-c2cccc(F)c2F)c1Cl)c1ccc2c(n1)CCN(CCO)C2
InChIKey: FILGGJVYMIAKPD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 20.08 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.88, ALogP 4.28, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: JFAWJVBCLVAICC-HHTJIARGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 6.03 nM (pChEMBL 8.220000267028809)
Descriptors: MW 591.11, ALogP 7.26, HBA 7, HBD 2, PSA 92.27, QED 0.17
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cncc(C)n3)CC2)s1
InChIKey: MZGQVPHOULMDNH-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 51.41 nM (pChEMBL 7.289999961853027)
Descriptors: MW 355.47, ALogP 2.46, HBA 6, HBD 1, PSA 71.01, QED 0.86
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2ccc(C(=O)NO)cc2)cc1
InChIKey: XPLFYKQXFLCRKK-PDGQHHTCSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(C)c(OC)n3)cc2)C1
InChIKey: IPXJUOSYBGYBMC-SUHSUELASA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 3.124 nM (pChEMBL 8.510000228881836)
Descriptors: MW 605.76, ALogP 4.86, HBA 7, HBD 1, PSA 96.89, QED 0.33
Compound (SMILES): CP(C)(=O)c1ccc(Oc2cc(F)cc(F)c2)c2c1C(O)C(F)(F)C2
InChIKey: VQPDDDPLWWKZHJ-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.27, ALogP 4.23, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)c2ccco2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: POLWWJJFLLDETQ-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.6, ALogP 5.39, HBA 5, HBD 2, PSA 75.95, QED 0.31
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(=O)C(NC(=O)C[C@@H]3N=C(c4ccc(Cl)cc4)c4c(sc(C)c4C)-n4c(C)nnc43)C(C)C)CC2)n1
InChIKey: PEYNWEHAEUXHGI-YNWFVEANSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged recombinant BRD4 BD1 domain (44 to 168 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) incubated for 0.5 hrs by FITC-labeled JQ1 based competitive fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 970.03, ALogP 8.21, HBA 16, HBD 3, PSA 184.75, QED 0.09
Compound (SMILES): CCc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1O
InChIKey: GOAZZJYKEAELQZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 391.43, ALogP 2.82, HBA 5, HBD 3, PSA 112.41, QED 0.57
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: WBSSDNUXSFOQKN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.61, ALogP 6.68, HBA 7, HBD 2, PSA 103.59, QED 0.23
Compound (SMILES): CCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: LVDJKNQXHCSNIF-LGOICXCGSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c(NCc3ccccc3)c(N3CCN(C)CC3)c3cc4ccccc4cc32)cc1
InChIKey: UHOJQTZMHYGNLL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-Blue cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of C12-iE-DAP-induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 1 hr followed by C12-iE-DAP addition and measured after 18 hrs by spectrophotometric analysis
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 524.69, ALogP 5.7, HBA 6, HBD 1, PSA 57.58, QED 0.31
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: NTQWEGHEZRQLHQ-JCMHNJIXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 480.98, ALogP 3.89, HBA 5, HBD 1, PSA 96.07, QED 0.56
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(Cl)cc3)c2)Oc2cc(O)ccc21
InChIKey: KPXJTKPDBLGJDU-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 378.81, ALogP 5.24, HBA 4, HBD 1, PSA 55.76, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: ZTGPGBGPWKXONP-NVAZTIMOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 ET domain (601 to 683 residues) (unknown origin) by SPR analysis
Measurement: Kd = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1177.5
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1Cl)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: GQGJWDYJOPNNLN-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 471.97, ALogP 5.67, HBA 3, HBD 4, PSA 81.84, QED 0.2
Compound (SMILES): CC(CCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O)C(=O)O.Cl
InChIKey: TYOPEUUFYBMBFA-HSDXSPTGSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-NF608 from rat GluK1
Measurement: Ki = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 340.34, ALogP -0.38, HBA 7, HBD 4, PSA 154.64, QED 0.5
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(N(C)C)nc3)CC2)s1
InChIKey: NWGNKQREQAFWEV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 384.51, ALogP 2.22, HBA 7, HBD 1, PSA 74.25, QED 0.82
Compound (SMILES): Cn1ccc(C(=O)c2c(N)ncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)n1
InChIKey: SZVWJPNHBJEOBW-AVYAGANSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 234.1 nM (pChEMBL 6.630000114440918)
Descriptors: MW 567.45, ALogP 2.07, HBA 11, HBD 5, PSA 178.09, QED 0.21
Compound (SMILES): Cc1nc(CCc2ccc(F)cc2)c(O)c(C(=O)NCC(=O)O)n1
InChIKey: OCRDRHRUSCHDBJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 333.32, ALogP 1.23, HBA 5, HBD 3, PSA 112.41, QED 0.73
Compound (SMILES): [2H]C1([2H])CC(c2cn3ncnc3cc2Cl)CC([2H])([2H])N1S(=O)(=O)c1cnc(C)o1
InChIKey: URAUBDCJGRESTK-CQOLUAMGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.85, ALogP 2.25, HBA 7, HBD 0, PSA 93.6, QED 0.69
Compound (SMILES): Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CCc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIKey: VQWZMSSPDDDVHX-UHFFFAOYSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Negative allosteric modulation of EAAT2 (unknown origin) transfected in African green monkey COS-7 cells assessed as decrease in glutamate uptake preincubated for 10 mins followed by 3-H-L-glutamate addition and measured after 10 mins by scintillation counter analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 537.62, ALogP 3.51, HBA 8, HBD 1, PSA 113.15, QED 0.34
Compound (SMILES): C=Cc1ccc(C[n+]2cn(Cc3ccc(SC)cc3)c3ccccc32)cc1.[Br-]
InChIKey: MHRWLFHNBCNINV-UHFFFAOYSA-M
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.53, ALogP 5.39, HBA 2, HBD 0, PSA 8.81, QED 0.33
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CNC(=O)C3CCCO3)s2)c1
InChIKey: XOAUHHKQWSQXLZ-ICCFGIFFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 518.68, ALogP 4.39, HBA 6, HBD 4, PSA 91.49, QED 0.34
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc(C)nc3C)CC2)s1
InChIKey: NTAXQZBUUBSGAN-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 4.36 nM (pChEMBL 8.359999656677246)
Descriptors: MW 368.51, ALogP 3.38, HBA 5, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4ccsc34)CC2)s1
InChIKey: QWQUVGLZCXJJET-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 395.55, ALogP 4.58, HBA 5, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CCCCOc1ccc(/C=N/Nc2ccnc3ccc(Cl)cc23)cc1
InChIKey: OPWXTZBYHXWVEV-OEAKJJBVSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 353.85, ALogP 5.51, HBA 4, HBD 1, PSA 46.51, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccc(Br)cc1
InChIKey: IWSFPXDSYUOCAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 654.61, ALogP 6.84, HBA 8, HBD 2, PSA 87.55, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSc2ccc(-c3ccc(Br)cc3)nn2)cc1
InChIKey: SPVCTEYNZQCYAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA I assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay method
Measurement: Ki = 651.4 nM (pChEMBL 6.190000057220459)
Descriptors: MW 479.38, ALogP 3.28, HBA 6, HBD 2, PSA 115.04, QED 0.52
Compound (SMILES): CC(C)(C(=O)NCCSc1ccccc1Cl)P(=O)(c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1
InChIKey: MLVFDHOACFPIAC-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A6G7
Assay: Activation of N-terminal His-tagged recombinant Escherichia coli ClpP expressed in Escherichia coli SG1146(DE3) assessed as degradation of casein-FITC preincubated for 10 mins followed by casein addition measured for over 100 mins by fluorescence based assay
Measurement: EC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 593.96, ALogP 7.38, HBA 3, HBD 1, PSA 46.17, QED 0.13
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2cc(F)cc(F)c2)s1)Cc1ccccc1
InChIKey: FOTVSQDCUFOYSL-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 400.49, ALogP 4.95, HBA 3, HBD 1, PSA 32.34, QED 0.54
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(N)ncn3)cc1-2)C(N)=O
InChIKey: MDRXGWFQOHZYEZ-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.39, ALogP 2.54, HBA 6, HBD 2, PSA 113.35, QED 0.74
Compound (SMILES): O=C1NCC(CSc2nnc(-c3ccc4c(c3)nc(CN3CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC3)n4C[C@@H]3CCO3)[nH]2)O1
InChIKey: MIEPBILXTWJXML-PMCHYTPCSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity human GLP-1R stably expressed in HEK293 cells assessed as reduction in intracellular cAMP level incubated for 30 mins by multiplate reader analysis
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 719.24, ALogP 5.96, HBA 11, HBD 2, PSA 132.31, QED 0.15
Compound (SMILES): CCOc1ccc(CN(Cc2cccc(C(F)(F)F)c2)Cc2nc(C(=O)N3CCN(C(C)=O)CC3)co2)cc1
InChIKey: WGOTZTSUYRUIFZ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 13460 nM (pChEMBL 4.869999885559082)
Descriptors: MW 544.57, ALogP 4.6, HBA 6, HBD 0, PSA 79.12, QED 0.39
Compound (SMILES): COc1cccc(COc2cccc(/C=C3\Oc4cc(O)ccc4C3=O)c2)c1
InChIKey: NLTSTYAECRXBDS-UUYOSTAYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 374.39, ALogP 4.6, HBA 5, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Br)cc1)C(=O)NCCc1cccc(Cl)c1
InChIKey: AQGAFTVYKKSSBJ-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 495.83, ALogP 4.17, HBA 4, HBD 1, PSA 87.03, QED 0.53
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: FJJHERPTGMLTTQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 480.65, ALogP 4.14, HBA 4, HBD 3, PSA 94.3, QED 0.48
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCN(C)CC1
InChIKey: JFPVGCZTHNVXTJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 333.48, ALogP 1.86, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: PJWGACMFBZFAPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 557.57, ALogP 3.24, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): N#Cc1cnc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)nc1-c1cnn(CC(F)(F)F)c1
InChIKey: YRMCFRAIIGMZRN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of N-terminal GST-tagged full-length human CDK2(1 to 298 residues) /FLAG-tagged human Cyclin E1 (1 to 410 residues) expressed in baculovirus-infected Sf21 cells incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 492.49, ALogP 2.43, HBA 9, HBD 1, PSA 129.69, QED 0.56
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1sc(Nc2ccc(Cl)cc2)nc1N
InChIKey: GXGNEPTUXFWLTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 393.3, ALogP 5.34, HBA 5, HBD 3, PSA 80.04, QED 0.56
Compound (SMILES): O=C(NCc1cc[nH]n1)Nc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: QDDZWQBRQKJLCA-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT in human HCT-116 cells assessed as decrease in cellular NAD+ level after 24 hrs by MTT assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 390.85, ALogP 3.22, HBA 4, HBD 3, PSA 103.95, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(F)(F)F)nc2N2CCCCC2)c1
InChIKey: KKVZQZAFZNOIRV-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 428.44, ALogP 2.99, HBA 5, HBD 2, PSA 105.39, QED 0.78
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2ccccn2)[nH]n1
InChIKey: ZBALILGNSVXRMY-XBXARRHUSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.35, ALogP 0.76, HBA 5, HBD 2, PSA 104.81, QED 0.85
Compound (SMILES): COc1ccc(COc2cnc(-n3cc(C(=O)O)cn3)nc2)cc1
InChIKey: BRCNPCDSRPOPAC-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 326.31, ALogP 1.95, HBA 7, HBD 1, PSA 99.36, QED 0.74
Compound (SMILES): CCN(C)C1CCC(N(CC)c2cc(-c3ccc4c(c3)n(C)c(=O)n4C3CCN(C)CC3)cc(C(=O)NCc3c(C)cc(C)[nH]c3=O)c2C)CC1
InChIKey: UEDPNEDLEDOSAH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 695.95, ALogP 5.91, HBA 8, HBD 2, PSA 98.61, QED 0.21
Compound (SMILES): Cn1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4cc3F)CC2)c1Cl
InChIKey: WVPVXMSMCDDGRU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 398.85, ALogP 1.82, HBA 7, HBD 0, PSA 85.39, QED 0.67
Compound (SMILES): O=c1n(CC(F)CN2C3CCC2CC(OCc2ccccc2F)C3)nc2n1CCC2
InChIKey: JCSQQDHDPACKCW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 418.49, ALogP 2.68, HBA 6, HBD 0, PSA 52.29, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc2c(Oc3ccc(NC(=O)NCCc4csc(Br)c4)cc3F)ncnc2cc1OC
InChIKey: QNVCSCOPGDYDIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R mutant (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 586.44, ALogP 5.88, HBA 7, HBD 3, PSA 114.47, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1)NC(=O)OC(C)(C)C
InChIKey: MPHWYACZDXREOJ-PMERELPUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by microplate reader based analysis
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 575.75, ALogP 6.77, HBA 7, HBD 2, PSA 98.78, QED 0.17
Compound (SMILES): Cc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: KWKSWRCWZPLZHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 357.44, ALogP 2, HBA 6, HBD 0, PSA 80.46, QED 0.72
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3nccc(-c4cn(C)c5ccccc45)n3)cc2NS(C)(=O)=O)CC1
InChIKey: QBVWTVAJGQIBKK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 519.68, ALogP 4.28, HBA 8, HBD 2, PSA 95.39, QED 0.38
Compound (SMILES): COc1ncc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1F
InChIKey: SVCGUEKIEDKSPX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6His-FLAG-tagged human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by plate reader analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 537.6, ALogP 5.99, HBA 7, HBD 2, PSA 112.25, QED 0.18
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3cc4ncn(C5CC5)c4cc3F)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: AVUXLVYBASDKOX-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of wild type FGFR2 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 505.55, ALogP 2.22, HBA 8, HBD 2, PSA 120.3, QED 0.38
Compound (SMILES): O=C(c1ccccc1)N1CCC(NS(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)(C(=O)NO)CC1
InChIKey: PLZHEWIMJLHYQI-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of recombinant human full-length ADAMTS5 using FAM-Thr-Glu-Ser-Glu-Ser-Arg-Gly-Ala-Ile-Tyr-Lys-Lys-TAMRA as substrate by FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 562.02, ALogP 3.52, HBA 6, HBD 3, PSA 125.04, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(Nc3ncc(Cl)c(OC4CCCCC4)n3)cn2)cc1
InChIKey: LPFKHLSRWYMGQF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 1494 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.91, ALogP 3.95, HBA 8, HBD 3, PSA 114.19, QED 0.37
Compound (SMILES): CON(C)C(=O)Oc1cc(C)ccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12
InChIKey: YYACRVSEYDEYHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 4.09, HBA 4, HBD 2, PSA 83.66, QED 0.59
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3F)ccc12
InChIKey: PPCVYOIHJUDHNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 54.2 nM (pChEMBL 7.269999980926514)
Descriptors: MW 440.84, ALogP 2.56, HBA 6, HBD 2, PSA 128.7, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4[nH]c(=O)n5Cc4ccccc4)CC3)c2c1
InChIKey: XGQOMGTVMVBTTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-Citalopram from human SERT extracted from HEK293 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 476.58, ALogP 4.1, HBA 5, HBD 2, PSA 83.85, QED 0.39
Compound (SMILES): CCOc1cc(N2C[C@@H](C)n3ncc(-c4ccnc(C)c4)c3C2=O)ccc1C(F)(F)F
InChIKey: HSLIDIPXCLTHGW-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulator activity at human mGluR2 receptor expressed in HEK293 cells assessed as inhibition of glutamate-induced Ca2+ mobilization measured by fluo-4-AM based calcium fluorescence assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.43, ALogP 4.89, HBA 5, HBD 0, PSA 60.25, QED 0.59
Compound (SMILES): O=C(CCCCCCn1cc(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)cn1)NO
InChIKey: ZECYYPLQJFRHNB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Lys-Tyr-Lys(eta-acetyl)-AMC as substrate incubated for 24 hrs by fluorescence based Envision plate reader analysis
Measurement: IC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 538.03, ALogP 5.94, HBA 8, HBD 4, PSA 116.99, QED 0.09
Compound (SMILES): CC1(CC/C=N/Nc2ncc(Cl)cc2C(F)(F)F)CCc2cc(OCc3ccc(F)cc3)ccc2O1
InChIKey: LYLKITZXILLNFB-RVDKCFQWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.94, ALogP 7.43, HBA 5, HBD 1, PSA 55.74, QED 0.19