lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OC(C)c4ccc(CN5CCOCC5=O)cc4)cc(C(=O)O)cc3s2)c(Cl)c1Cl
InChIKey: MBDUNDYYVCOZIE-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli full length wildtype GyrB24 (residue 1 to 220) supercoiling in presence of pNO1 plasmid incubated for 30 mins by microplate reader assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 603.48, ALogP 5.69, HBA 7, HBD 3, PSA 133.85, QED 0.24
Compound (SMILES): Cc1c(-c2ccccc2)cccc1N1C(=O)c2ccc(CN3CCC[C@H]3C(=O)O)cc2C1=O
InChIKey: BCOGWJXMIOHCNH-DEOSSOPVSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of europium-labeled PD-1/biotinylated PD-L1 interaction (unknown origin) preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 440.5, ALogP 4.51, HBA 4, HBD 1, PSA 77.92, QED 0.59
Compound (SMILES): O=C(NCc1cn2cc(CNCC3(F)CCCC3)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: JTIKIWLPYUOSGL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 448.5, ALogP 2.64, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): Nc1nncc2cc(N3CCN(c4cccc(Cl)c4)CC3)ccc12.O=C(O)C(F)(F)F
InChIKey: IKSNXTSXKJIXMV-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of human recombinant N-terminal IgG tagged and C-terminal His tagged C1S (358 to 688 aa residues) expressed in HEK293 cells using Z-Lys-SBzl peptide as substrate pretreated with compound followed by substrate addition incubated for 60 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 339.83, ALogP 3.19, HBA 5, HBD 1, PSA 58.28, QED 0.78
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(COc2ccc(CNC(=O)c3ccccn3)cc2)cc1
InChIKey: CVJLMRJTALEROF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.51, ALogP 4.43, HBA 5, HBD 3, PSA 106.34, QED 0.34
Compound (SMILES): Oc1ccc(/C=N/Nc2nn3c(-c4ccc(Cl)cc4)nnc3c3ccccc23)cc1
InChIKey: IQLYWWADYJRNDD-ZMOGYAJESA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF bromodomain (unknown origin)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 414.86, ALogP 4.75, HBA 7, HBD 2, PSA 87.7, QED 0.33
Compound (SMILES): CN1CCOc2cc(-c3ncc4c(ccn4CC4(C)CCNCC4)c3-c3ccc(C#N)cc3)ccc21
InChIKey: ASBFRAVFDFDXFG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 expressed in Escherichia coli using H3K4me2 peptide as substrate incubated for 60 mins by AlphaLISA assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 477.61, ALogP 5.46, HBA 6, HBD 1, PSA 66.11, QED 0.42
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)c(-c3cccc(O)c3)c2)c1
InChIKey: WCVDJMZRPCCERX-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 320.34, ALogP 4.35, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N2CCN(C(=O)c3ccc(CNc4n[nH]c5ccccc45)cc3)CC2)c1
InChIKey: SXNXSYJPLDULBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ULight-4E-BP1 peptide as substrate incubated for 90 mins in presence of ATP by Lance ultra assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 4.74, HBA 4, HBD 2, PSA 81.33, QED 0.43
Compound (SMILES): COc1ccc(SC2=CC(=O)c3cccc(O)c3C2=O)cc1
InChIKey: OVZPYFOIGDYLFC-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of PDI in human platelets assessed as inhibition of E-GSH formation using Di-E-GSSG as substrate measured for 60 mins in presence of DTT by fluorescence based analysis
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 312.35, ALogP 3.46, HBA 5, HBD 1, PSA 63.6, QED 0.94
Compound (SMILES): C[C@H](C(F)F)n1cc(Nc2ncc3cc(C#N)n([C@H]4COC[C@@H]4C)c3n2)c(OC2COC2)n1
InChIKey: IDMWRZBIQSWWLI-JKDFXYPNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged human LRRK2 G2019S mutant using LRRKtide peptide preincubated for 15 mins followed by substrate addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 459.46, ALogP 3.05, HBA 10, HBD 1, PSA 112.04, QED 0.57
Compound (SMILES): CN(C)c1nn(CC(=O)N[C@H]2C[C@@](C)(O)C2)c(=O)c2cc3sccc3n12
InChIKey: QJMVDCVSVWLEKM-RKQQLJTISA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as reduction in IL-1beta production preincubated for 30 mins followed by LPS addition measured after 6 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 375.45, ALogP 0.81, HBA 8, HBD 2, PSA 91.87, QED 0.7
Compound (SMILES): O=C(Nc1noc(-c2ccccc2)n1)c1cccc(Cl)c1
InChIKey: MYJULLZMAOHKKA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human A1R expressed in Flp-In-CHO cells assessed as NECA-mediated reduction in forskolin-stimulated cAMP accumulation incubated for 30 to 60 mins followed by forskolin/NECA addition measured after 30 mins by LANCE cAMP assay (Rvb = 8.74 +/- 0.08 No_unit)
Measurement: EC50 = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 299.72, ALogP 3.64, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCOc1ccc([C@H](COC)NC(=O)C2CC23CCc2ccccc23)cc1
InChIKey: BZBIILIUOKPSAN-QKDPSFTKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in HEK cells assessed as potentiation of acetylcholine induced peak current amplitude preincubated for 58 secs followed by acetylcholine stimulation for 1 secs by automated patch-clamp electrophysiology
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 365.47, ALogP 3.79, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): O=C(O)[C@@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@H]12
InChIKey: WGUAPOVFDKLQGB-GOZTUDAPSA-N
Target: SH3 and multiple ankyrin repeat domains protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q4ACU6
Assay: Binding affinity to His-tagged murine Shank3 PDZ domain assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 310.69, ALogP 2.49, HBA 5, HBD 3, PSA 112.7, QED 0.33
Compound (SMILES): CCCCCCCNc1ccc(-c2cc(C(=O)O)ccn2)cc1C#N
InChIKey: JLQAFMUTRMZOOQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XO (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 337.42, ALogP 4.7, HBA 4, HBD 2, PSA 86.01, QED 0.65
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2ccc(Oc3ccc(Cl)cc3)cc2)N1CC1CC1
InChIKey: QIRSXSUVWPAZQP-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.95, ALogP 5.91, HBA 5, HBD 2, PSA 104.22, QED 0.29
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Nc1cc([N+](=O)[O-])ccc1N(C(=O)CCl)C2
InChIKey: DDRIHQACJFDJDK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 24380 nM (pChEMBL 4.610000133514404)
Descriptors: MW 363.8, ALogP 3.24, HBA 5, HBD 1, PSA 92.55, QED 0.49
Compound (SMILES): COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cnc1C(=O)NCC(F)(F)F
InChIKey: OASYTCDRFWTGNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 3763 nM (pChEMBL 5.423999786376953)
Descriptors: MW 479.46, ALogP 2.41, HBA 8, HBD 1, PSA 90.22, QED 0.53
Compound (SMILES): COc1cccc(COc2ccc(/C=N/N3C(=O)CNC3=S)cc2)c1
InChIKey: VUTIYQXWRGOTNA-KEBDBYFISA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.42, ALogP 2.32, HBA 5, HBD 1, PSA 63.16, QED 0.64
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4cccnc4)c3c2)c1
InChIKey: LHDIGZOUPVIOQB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 336.35, ALogP 4.52, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)C(=O)CCO2
InChIKey: HQVMYLKVHNLVDA-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 321.38, ALogP 3.24, HBA 4, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(Nc2ncnn3cccc23)cc1
InChIKey: DVCHRTXISXMATI-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of wild type human PI5P4Kalpha expressed Escherichia coli BL21 (DE3) incubated for 130 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.33, ALogP 1.88, HBA 6, HBD 1, PSA 76.36, QED 0.8
Compound (SMILES): COc1nnc(NC(=O)c2c[nH]nc2-c2cc(Cl)ncc2OC)s1
InChIKey: UJFYWLWXIVZDQB-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.79, ALogP 2.25, HBA 8, HBD 2, PSA 114.91, QED 0.67
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2/SC(Nc3ccccc3)=C(C(=O)NCCN)C2=O)c1C
InChIKey: UNYOSMSCXRBCMS-LTGZKZEYSA-N
Target: 2-5A-dependent ribonuclease (SINGLE PROTEIN), Homo sapiens
UniProt: Q05823
Assay: Inhibition of his6-tagged full length human RNase L expressed in insect cells incubated for 30 min by FRET assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 524.69, ALogP 2.76, HBA 7, HBD 5, PSA 132.35, QED 0.21
Compound (SMILES): COc1cc(-c2cnc3cc(N4CCN(CCO)CC4)ccn23)cc(OC(F)F)c1C(=O)NC1CC1
InChIKey: BHFWGYATBPONNI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P57059
Assay: Inhibition of N-terminal GST-tagged wild type human SIK1 (1 to 783 residues) expressed in baculovirus-infected Sf21 cells using AMARA peptide as substrate incubated for 120 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 501.53, ALogP 2.62, HBA 8, HBD 2, PSA 91.57, QED 0.47
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(-c4nnc(C(F)(F)Cl)o4)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: NOOHRTOKTFMEAN-GOSISDBHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 541.95, ALogP 4.68, HBA 9, HBD 4, PSA 138.09, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccc(N4CCNCC4)cc3)c2)c(Cl)c1
InChIKey: RMZQOXVWTNJJND-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of USP28 (149 to 703 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using Ub-AMC as substrate by fluorescence based analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 504.44, ALogP 4.73, HBA 5, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): CCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2C(=O)Nc2ccc(OC(F)(F)F)cc2)s1
InChIKey: MCGHHRSLXUVNHK-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q80W94
Assay: Inhibition of mouse MGAT2 by LC-MS analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 610.58, ALogP 8.21, HBA 5, HBD 2, PSA 80.42, QED 0.14
Compound (SMILES): O=C1CC[C@H](C(=O)NCc2ccccc2)N1
InChIKey: MDCKMKIRZIXFCH-SNVBAGLBSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of N-terminal fused Nano Luc CRBN in HEK293T cells by NanoBRET CRBN engagement assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.26, ALogP 0.58, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): CCCCCCCCCOc1ccc(-c2ccccc2C(=O)O)c(C(=O)O)c1
InChIKey: XEZOOFUXDCMJRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) PTPase activity using DiFMUP as substrate incubated for 20 mins by fluorescence plate reader assay
Measurement: IC50 = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 384.47, ALogP 5.88, HBA 3, HBD 2, PSA 83.83, QED 0.45
Compound (SMILES): CN1CC(C(=O)NCc2ccc3c(-c4cccc(C(N)=S)c4)cn(C4CCC(S(=O)(=O)C(F)(F)F)CC4)c3c2)C1
InChIKey: KTQRJENQPCCJPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of N-terminal Mocr-tagged ASH1L (2069 to 2288 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) by ITC analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 592.71, ALogP 4.54, HBA 6, HBD 2, PSA 97.43, QED 0.39
Compound (SMILES): COc1cnc(Cl)c(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(O[C@@H]2COC3(CC3)C2)s1
InChIKey: OMVAWULELZYHTM-NSHDSACASA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 491.93, ALogP 4.06, HBA 9, HBD 1, PSA 108.35, QED 0.51
Compound (SMILES): Cc1nc([C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Br)c(F)c4F)nn3)[C@H]2O)n(-c2ccc3ncsc3c2)n1
InChIKey: CDRLETDGBROVGR-HWLDZIHSSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Galectin-3
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 620.44, ALogP 2.88, HBA 12, HBD 3, PSA 144.23, QED 0.25
Compound (SMILES): CCCCCCc1ccc(O)c(C)c1O
InChIKey: OCJGSSPGMYSWSI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 208.3, ALogP 3.53, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): O=C1S/C(=N\c2ccccc2Cl)N/C1=C1\C(=O)Nc2ccc(F)cc21
InChIKey: BXSCAZNZCUPHEP-YPKPFQOOSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 373.8, ALogP 3.69, HBA 4, HBD 2, PSA 70.56, QED 0.75
Compound (SMILES): C[C@](O)(Cn1nc(Cl)c2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: BFOQSHMUEGCJMI-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at CMV-tagged full length wild type human AR expressed in HEK293 cells co-transfected with GRE-LUC and CMV-renilla LUC assessed as inhibition of R1881-induced receptor transactivation measured after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.23, ALogP 3.74, HBA 5, HBD 2, PSA 90.94, QED 0.69
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4cccc(NC(=O)c5ccccc5)c4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: WLSZBQRMHRUSIR-WJOKGBTCSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 629.77, ALogP 5.69, HBA 9, HBD 2, PSA 104.62, QED 0.23
Compound (SMILES): COc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: WJEZVJVQBADEGN-SJHCENCUSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa LecA expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.35, ALogP -0.41, HBA 7, HBD 4, PSA 99.38, QED 0.6
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccc(CN3CCC3)o2)C1
InChIKey: UDYQXFSHQVQHQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 539.57, ALogP 3.37, HBA 8, HBD 1, PSA 113.15, QED 0.35
Compound (SMILES): CNC(=O)c1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(-c2ccc(C#N)cc2)cc1C
InChIKey: ADZDNKUEONWNKO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase using DNA/RNA as substrate incubated for 40 mins by Pico-green dye based spectrofluorometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 474.52, ALogP 5.4, HBA 7, HBD 2, PSA 123.72, QED 0.38
Compound (SMILES): CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2OCCCCCCNC(=O)c2ccc(-c3c4ccc(N(C)C)cc4[o+]c4cc(N(C)C)ccc34)c(C(=O)[O-])c2)nc2ncnn12
InChIKey: TZAXVGPREHBRRS-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Specific binding affinity to N-terminal 3xHA/Nluc-tagged full-length wild-type human GPR3 expressed in HEK293A cells using furimazine as substrate measured for 3 hrs by NanoBRET assay
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 921.5, ALogP 9.56, HBA 12, HBD 2, PSA 160.58, QED 0.04
Compound (SMILES): [2H]C([2H])(c1nnc(-c2ccc(C(F)(F)F)nc2Cl)o1)n1nc(C(C)C)n2c(cc3sc(Cl)cc32)c1=O
InChIKey: LBCNPILPPQLOKG-RJSZUWSASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.33, ALogP 5.65, HBA 9, HBD 0, PSA 91.11, QED 0.28
Compound (SMILES): CC(C(=O)O)c1ccc(-c2cccc([N+](=O)[O-])c2)c(F)c1
InChIKey: CNFNOHHTDNAGNI-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 289.26, ALogP 3.59, HBA 3, HBD 1, PSA 80.44, QED 0.69
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NO)cc2)nc1Nc1ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c1
InChIKey: DMQAMFFCMRUMDE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505, ALogP 4.58, HBA 8, HBD 5, PSA 145.34, QED 0.23
Compound (SMILES): Cc1ccc(Cn2nc3ccccc3c2C(=O)NCc2ccc(C(=O)O)cc2)cc1
InChIKey: WUSBPLICMYOKMD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 399.45, ALogP 4.02, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(-c2sc(NC(=O)Cc3cccc(Cl)c3)nc2C)ccc1OC
InChIKey: RGGQDYGZRABKOW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P42356
Assay: Inhibition of human recombinant full length GST tagged P14KIII alpha (residues 1 to 854) incubated for 10 mins by ADP-Glo kinase method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.07, ALogP 4.99, HBA 6, HBD 1, PSA 88.6, QED 0.44
Compound (SMILES): CCC1(OC)C(=O)N(C)c2cc3c(N[C@H](C)c4cccc(C(F)(F)CO)c4F)nnc(C)c3cc21
InChIKey: DJESUWUXSVTYRR-SGZRZGDHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal his 6-tagged human SOS1 (564 to 1049 residues)/ N-terminal GST tagged recombinant human wild type KRAS (1 to 188 residues) protein-protein interaction incubated for 60 mins by homogeneous time-resolved fluorescence assay
Measurement: IC50 = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 488.51, ALogP 4.56, HBA 6, HBD 2, PSA 87.58, QED 0.51
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCCCC3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: DODDAKRFFRDNKG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 431.95, ALogP 4.97, HBA 8, HBD 0, PSA 78.22, QED 0.46
Compound (SMILES): C[C@]12C[C@@H]3C[C@](C)(C1)C[C@@](NC(=O)Nc1ccc(CN4CCCC(C(=O)NCCO)C4)cc1F)(C3)C2
InChIKey: ICCSYSACCJYROC-QPNWFBMVSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 500.66, ALogP 4.02, HBA 4, HBD 4, PSA 93.7, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3cn[nH]c3)cc2)cc1
InChIKey: FZJRXHPIGCXGQN-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of N-terminal his6-tagged human recombinant glutaminyl cyclase expressed in Escherichia coli using H-Gln-AMC as substrate incubated for 60 mins in presence of pyroglutamyl peptidase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 329.38, ALogP 2.89, HBA 4, HBD 2, PSA 84.08, QED 0.75
Compound (SMILES): O=C(CCCCCCNC(=O)c1ncc(-c2cccc(Cl)c2)s1)NO
InChIKey: UFBBFWXXLQXJOC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 381.89, ALogP 3.65, HBA 5, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C3(c4ccnc(NS(=O)(=O)C5CC5)n4)CCOCC3)cc2)n1
InChIKey: OSAAGBCXBPJNDZ-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 524.6, ALogP 2.92, HBA 9, HBD 2, PSA 145.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O)c(Cl)c1)Nc1nc2cc(C(=O)O)ccc2s1
InChIKey: MYFHPVHFKPVVLZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: Inhibition of recombinant 17beta-HSD10 (unknown origin) using E2 as substrate and NAD+ as cofactor preincubated for 5 mins followed by substrate addition and measured after 20 mins by fluorometric assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.78, ALogP 4, HBA 5, HBD 4, PSA 111.55, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc3c(N4CCC[C@H](C(=O)NCc5ccc6sccc6c5)C4)ncnc3s2)cc1
InChIKey: IOQQRDFJTAYCMW-QFIPXVFZSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 498.68, ALogP 6.41, HBA 6, HBD 1, PSA 58.12, QED 0.3
Compound (SMILES): CCC(NCc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC)c(OC)c2)s1)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: TUANOMNJZUJBBW-ZFOACGMSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine chloride from human muscarinic M3 receptor incubated for 2 hrs by radioligand binding assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 754.73, ALogP 6.88, HBA 10, HBD 1, PSA 113.27, QED 0.08
Compound (SMILES): OC(c1cn(Cc2cccc(F)c2)c2ccccc12)n1ccnc1
InChIKey: DQQBRKODWZZMMD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 82.04 nM (pChEMBL 7.090000152587891)
Descriptors: MW 321.36, ALogP 3.56, HBA 4, HBD 1, PSA 42.98, QED 0.62
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2NC(C)C)c(Cl)c1Cl
InChIKey: JCDKCNINBCSUIB-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2 alpha assessed as relaxation of supercoiled plasmid pNO1 DNA incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.25, ALogP 3.8, HBA 3, HBD 4, PSA 100.01, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cnc3cccc(NC(=O)c4cc(Cl)c(O)c(Cl)c4)c3c2=O)cc1
InChIKey: NOYNCNWDWMHTRB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 518.38, ALogP 4.11, HBA 7, HBD 2, PSA 118.36, QED 0.41
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ncc(C(=O)NC[C@H](F)CO)c(N[C@H](CO)c4ccccc4)n3)cc21
InChIKey: SPIVXCLTUWBQSL-HRAATJIYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 508.55, ALogP 2.4, HBA 8, HBD 6, PSA 148.5, QED 0.24
Compound (SMILES): [O-][n+]1cccc(CCOc2ccc(I)cc2)c1
InChIKey: DPPNQFOFGIUAHI-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as inhibition of forskolin induced cAMP production pretreated with forskolin for 30 mins followed by compound addition and measured after 18 to 24 hrs by DiscoverX HitHunter cAMP assay
Measurement: EC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 341.15, ALogP 2.55, HBA 2, HBD 0, PSA 36.17, QED 0.49
Compound (SMILES): CNCCCNc1nc(Nc2ccc3c(c2)CCN(C(=O)CC(C)(C)O)C3)ncc1C(F)(F)F
InChIKey: VVALBICOPAGWCZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) using peptide substrate TK-S and ATP as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 27.26 nM (pChEMBL 7.559999942779541)
Descriptors: MW 480.54, ALogP 3.31, HBA 7, HBD 4, PSA 102.41, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC1=O
InChIKey: SDAQODKMWRPYFY-PTTUWNASSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1760.99
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C3=NC(=O)[C@](C)(c4cnc(C(F)(F)F)nc4)N3)cc21)C(C)(C)C
InChIKey: LXZLGZHJNRWDGN-FIKIJFGZSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 460.46, ALogP 3.54, HBA 6, HBD 2, PSA 105.03, QED 0.62
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(F)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: CQRKBXBYLFHRKY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 464.52, ALogP 2.28, HBA 8, HBD 5, PSA 137.5, QED 0.18
Compound (SMILES): CC(C)CNC(=O)Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ONBFTLFVPIUSIX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 96.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 415.22, ALogP 3, HBA 6, HBD 4, PSA 124.67, QED 0.26
Compound (SMILES): COc1ccc([As](O)O)cc1NC(=O)COCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21
InChIKey: QRXGZMOAIBXQML-WHSBFGAESA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of human PKM2 assessed as ATP production incubated for 10 mins by Celltiter-glo luminescent analysis
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 690.65
Compound (SMILES): COc1c(OCc2ccc(F)cc2)cc2oc3cc4c(c(OCC5CCNCC5)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: QDCNEKUYLJASPZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant PDE4D2 (86 to 413 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation method
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 613.73, ALogP 7.74, HBA 7, HBD 1, PSA 79.16, QED 0.15
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C2CCN(C(=O)c3ccccc3Cl)CC2)cc1O
InChIKey: HKXUVKBDEIORSV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to full length PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 130.8 nM (pChEMBL 6.880000114440918)
Descriptors: MW 417.85, ALogP 2.27, HBA 5, HBD 3, PSA 119.83, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cc(-c4ccc(OCCN5CCOCC5)cc4)[nH]n3)cc2F)no1
InChIKey: FKJQROGNJVAOBS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Binding affinity to RET (unknown origin) assessed as dissociation constant in presence of ATP by FRET based Z'-Lyte assay
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 548.62, ALogP 5.52, HBA 7, HBD 3, PSA 117.54, QED 0.27
Compound (SMILES): O=C(NCc1cn2cc(CNCC34CC(F)(C3)C4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: ULRNUNOJTSHKGR-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3/full length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using synthetic RNA 5'P-uacacucgaucuggacuaaagcugcuc-3' and SAM as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by RF/MS analysis
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.49, ALogP 2.25, HBA 7, HBD 2, PSA 92.8, QED 0.45
Compound (SMILES): c1cc(Sc2ccc3[nH]ncc3c2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIKey: ISAATOJUXZAFCO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 404.5, ALogP 4.08, HBA 7, HBD 2, PSA 78.96, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: IMCAEINEIJKSNF-ZNVNCQIZSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to human ROR1 expressed in HEK293 cells by cell based assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1747.05
Compound (SMILES): CC(C)(C)C(C)(C)NCc1ccc2nc(CNC(=O)c3cc(=O)n4ccccc4n3)cn2c1
InChIKey: CUASRBWUPYTHSV-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 446.56, ALogP 3.19, HBA 7, HBD 2, PSA 92.8, QED 0.47
Compound (SMILES): CC(C)[C@H](NC(=O)c1ncc[nH]1)C(=O)Nc1nccs1
InChIKey: LKVJBQGWWILNEP-QMMMGPOBSA-N
Target: Heat shock 70 kDa protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMV8
Assay: Inhibition of HspA1A (unknown origin) by FP assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 293.35, ALogP 1.26, HBA 5, HBD 3, PSA 99.77, QED 0.77
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(OCCCCc3ccccc3)cc2)SC1=S
InChIKey: YZJIEJNTWQZPBW-RGEXLXHISA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant AKR1B1 expressed in Escherichia coli BL21(DE3)pLysS using L-idose as substrate by NADPH oxidation based absorbance analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 427.55, ALogP 4.37, HBA 5, HBD 1, PSA 66.84, QED 0.36
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)n3ncc(C4=CCCCC4)c3n2)CC1
InChIKey: AIIDSRZMVCLNCF-HZCBDIJESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 535.72, ALogP 4.9, HBA 8, HBD 3, PSA 117.65, QED 0.39
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)c(F)c1F
InChIKey: PHGJDQIOZPNKTI-TVTNDZMWSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues)/Elongin B/Elogin C (unknown origin) using (FAM)-labeled HIF-1alpha peptide as substrate assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 559.64, ALogP 2.81, HBA 7, HBD 3, PSA 135.42, QED 0.48
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(N)=O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O
InChIKey: IROLANHAOWNLMV-JMSLXWMVSA-N
Target: Angiotensin-converting enzyme 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYF1
Assay: Inhibition of human ACE2 using Mca-APK(Dnp) as substrate incubated for 30 mins by fluorometer analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 3074.37
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccc(C(F)(F)F)c5)c4)c3c2)c1
InChIKey: JJOKUEPULAIINA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 569.54, ALogP 6.5, HBA 5, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccsn1
InChIKey: GNROUYGNOGXJLI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 19.01 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.24, ALogP 4.73, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Cc1cccc([C@H]2Nc3[nH]nc(C)c3[C@@H](O)[C@@H]2n2nnc3ccccc32)c1Cl
InChIKey: ZQOMZGJEYNVFGV-GUDVDZBRSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.87, ALogP 3.87, HBA 6, HBD 3, PSA 91.65, QED 0.48
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3[nH]ncc23)c1
InChIKey: ZBAOPRZAFQLIRG-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 4.026 nM (pChEMBL 8.390000343322754)
Descriptors: MW 607.72, ALogP 4.94, HBA 9, HBD 3, PSA 133.3, QED 0.21
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)CN1CCCCc1ccc(F)cc1
InChIKey: FCGIRWNHQHMDFO-RBSFLKMASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Binding affinity to human lysosomal acid alpha-glucosidase assessed as inhibition constant incubated for 30 mins by fluorescence based spectrophotometry
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 283.34, ALogP 0.55, HBA 4, HBD 3, PSA 63.93, QED 0.67
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cnc3[nH]nc(-c4cc(F)cc(NC(=O)Nc5cccc(Cl)c5)c4)c3c2)c1
InChIKey: ZBEVDTSULXEXMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Displacement of kinase tracer 236 from human recombinant PLK4 incubated for 60 mins by LanthScreen Eu kinase binding assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 535.99, ALogP 6.13, HBA 5, HBD 3, PSA 116.84, QED 0.25
Compound (SMILES): Cc1ccc2nc(Cc3nnc(-c4cccc5[nH]ncc45)o3)cn2c1
InChIKey: LTYFYWQZSVZLRO-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 330.35, ALogP 3.16, HBA 6, HBD 1, PSA 84.9, QED 0.55
Compound (SMILES): COc1ccc(Cc2ccccc2S[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: CFZDIIZEWPKSHS-PKOFMYQESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of SGLT2 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 392.47, ALogP 1.18, HBA 7, HBD 4, PSA 99.38, QED 0.59
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)nc23)c1
InChIKey: ZNSJSWXUKXHJKX-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 359.43, ALogP 3.46, HBA 5, HBD 2, PSA 77.93, QED 0.57
Compound (SMILES): Cc1cccc2c1c(CCNc1ccc([N+](=O)[O-])cc1C(=O)O)cn2C
InChIKey: KPHZQZOEATXSQO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of 8-((4-chlorophenyl)amino)naphthalene-1-sulfonic acid binding to CDK2 (unknown origin) measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.38, ALogP 3.75, HBA 5, HBD 2, PSA 97.4, QED 0.52
Compound (SMILES): CCNc1cccc(Nc2c(C(C)C)cccc2C(C)C)n1
InChIKey: FXLODAVHHWGZME-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.45, ALogP 5.5, HBA 3, HBD 2, PSA 36.95, QED 0.74
Compound (SMILES): CCOC(C)CNC(=O)c1cn(C2COC2)c2cccc(Cl)c12
InChIKey: OYIXCRSQYWPBDP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.82, ALogP 3.02, HBA 4, HBD 1, PSA 52.49, QED 0.88
Compound (SMILES): O=C(CCN1CCc2ccccc2C(O)(c2ccc(F)cc2)C1)c1ccc2c(c1)C(=O)CCO2
InChIKey: HRZFYHDMJBDERD-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 459.52, ALogP 4.16, HBA 5, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): COCC(C)(C)CNC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)NC3=O)nc1N[C@H](CO)c1ccccc1
InChIKey: ODURZPSCSWKYFW-HSZRJFAPSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in baculovirus-infected Sf9 cells using myelin basic protein as substrate by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 532.65, ALogP 3.75, HBA 8, HBD 5, PSA 137.5, QED 0.25