lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCOc1nn(C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: AFZZAPRHJGPRBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 432.29, ALogP 2.5, HBA 8, HBD 1, PSA 108.23, QED 0.57
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3cccc(Cl)c23)CC1
InChIKey: HJZLVBHEEHLAFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 482.83, ALogP 4.04, HBA 5, HBD 0, PSA 45.55, QED 0.56
Compound (SMILES): Cn1c(=O)c(-c2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIKey: HEKDNRATBRAJFG-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.27, ALogP 2.51, HBA 5, HBD 0, PSA 78.03, QED 0.53
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)CSCCC3=O
InChIKey: CUWMYDBYFHEOOM-DTHCQXTISA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 2128.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SCc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: OBDDVTBBNBMTII-CCMSRGMGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 803.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1257.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H](N)Cc4cc5ccccc5[nH]4)ccc2C)C3)ccc1C
InChIKey: JOIOMODRMBDYMI-MHZLTWQESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 2372 nM (pChEMBL 5.619999885559082)
Descriptors: MW 629.73, ALogP 5.53, HBA 7, HBD 5, PSA 161.37, QED 0.13
Compound (SMILES): Cc1cc(NC2CCN(CCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: AISWCYHMKZDOLT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 81.8 nM (pChEMBL 7.090000152587891)
Descriptors: MW 556.76, ALogP 2.63, HBA 11, HBD 5, PSA 145.15, QED 0.18
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(C(=O)Nc2cccnc2)c1
InChIKey: XNMNYWJQAAXJTI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.38, ALogP 4.22, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O/N=c1\cc(-c2ccc3ncccc3c2)oc2ccccc12
InChIKey: UWUIDVWACVYKRE-CAPFRKAQSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 288.31, ALogP 3.94, HBA 4, HBD 1, PSA 58.62, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1ccc(Cl)cc1Cl)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: RGXKRAUFNDSEEW-NJHHIVBJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2013.7 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1244.26
Compound (SMILES): CN(C)c1cccc(CCNCc2ccc3ccc(N)nc3c2)c1
InChIKey: DFRXUAMDSCAUAV-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate after 30 secs by hemoglobin capture assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 320.44, ALogP 3.22, HBA 4, HBD 2, PSA 54.18, QED 0.68
Compound (SMILES): C[C@@H](Oc1cc(-c2cnc3cc(N4CCN(C)CC4)ccn23)ccc1C(N)=O)c1ccccc1C(F)(F)F
InChIKey: SFIOADYLFADECR-GOSISDBHSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of N-terminal His6-tagged full-length recombinant human NEK2 expressed in baculovirus infected sf21 cells using biotin labelled-STK-3 substrate measured after 60 mins by HTRF assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 523.56, ALogP 5.01, HBA 6, HBD 1, PSA 76.1, QED 0.38
Compound (SMILES): CCn1c(=O)c2ccccc2n2c(SCc3ccc(C(F)(F)F)cc3)nnc12
InChIKey: OFUZHYLZBLDDHQ-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.42, ALogP 4.38, HBA 6, HBD 0, PSA 52.19, QED 0.47
Compound (SMILES): Cn1cc(-c2cccc(N3CCc4c(nc5n4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O
InChIKey: KPFZJGCYEBTRTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length His-tagged BTK expressed in baculovirus expression system by Z-LYTE assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 497.56, ALogP 2.81, HBA 9, HBD 2, PSA 118.17, QED 0.44
Compound (SMILES): O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1cc(S(=O)(=O)C2CCCC2)cn1
InChIKey: BQSWORVDGGEXBI-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 473.02, ALogP 3.71, HBA 8, HBD 1, PSA 103.18, QED 0.66
Compound (SMILES): COc1ccc(C(C)n2c(-c3ccc(C)cc3)cc(=O)c3cc([N+](=O)[O-])ccc32)cc1
InChIKey: VYUYEZXSRUWWEC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Bos taurus
UniProt: P09487
Assay: Inhibition of bovine TNAP using CDP-star as substrate preincubated for 5 to 7 mins followed by substrate addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 414.46, ALogP 5.5, HBA 5, HBD 0, PSA 74.37, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N(CCOC)CCOC)cc3)ncc2F)c1
InChIKey: FYBMURJFSJKDOK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged full length human recombinant BTK expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.54, ALogP 4.33, HBA 8, HBD 3, PSA 100.64, QED 0.31
Compound (SMILES): COc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1OC
InChIKey: NBGGDMPCFUFWLU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.4, ALogP 4.45, HBA 6, HBD 1, PSA 69.16, QED 0.57
Compound (SMILES): O=C(CC(Cc1ccc(Br)cc1)C(=O)O)C(S)Cc1ccc(-c2ccccc2)cc1
InChIKey: ZYMHBOHXPYYQFF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 483.43, ALogP 5.86, HBA 3, HBD 2, PSA 54.37, QED 0.38
Compound (SMILES): CN(C(=O)CNC(=O)Nc1ccc2cnccc2c1)C1CCCC1
InChIKey: XCRGBHILUSCJFP-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 326.4, ALogP 2.76, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3ccc(C(=O)Nc4ccc(I)cc4C(=O)O)cc3C2=O)cc1
InChIKey: LGXCTTWFMQFHCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 591.34, ALogP 2.69, HBA 6, HBD 3, PSA 163.94, QED 0.3
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3C3CCCC3)ccn2)c1
InChIKey: KSQRHRFMTBDJJJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 15 mins by HTFR assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 449.58, ALogP 5.73, HBA 6, HBD 3, PSA 91.93, QED 0.3
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1
InChIKey: JMTNHBQFZOWQKE-IQWMDFIBSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B S282T mutant in HCV genotype 1b replicon expressed in human HuH7 cells after 72 hrs by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 528.47, ALogP 1.95, HBA 11, HBD 3, PSA 164.23, QED 0.3
Compound (SMILES): COc1ccc(N(Cc2cnc(SCc3c(F)cccc3Cl)n2-c2ccc(F)cc2)C(C)=O)cc1OC
InChIKey: GGBRLYRAHFZQCW-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 544.02, ALogP 6.67, HBA 6, HBD 0, PSA 56.59, QED 0.22
Compound (SMILES): CC(C)(O)CC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccccc4C3)cc2)CC1
InChIKey: GBPFJQPCQMDAAN-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 421.54, ALogP 4.1, HBA 3, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): CCOc1ccnc2[nH]c(=O)n(-c3nc(N4CCCNCC4)ccc3Cl)c12
InChIKey: AICHKJMBUHVCCJ-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of N-terminal FLAG-tagged PKCtheta (unknown origin) expressed in baculovirus expression system using fluorescein-PKC as substrate preincubated for 5 mins followed by substrate addition measured after 60 mins in presence of ATP by Lathascreen TR-FRET assay
Measurement: IC50 = 0.086 nM (pChEMBL 10.069999694824219)
Descriptors: MW 388.86, ALogP 1.96, HBA 7, HBD 2, PSA 88.07, QED 0.71
Compound (SMILES): COC(=O)C1=C(NCCc2ccccc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: AADIKMUPALWRJR-ATVHPVEESA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.41, ALogP 2.72, HBA 6, HBD 2, PSA 93.31, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)S1
InChIKey: QFMVAAOQCSFDDI-MFOYZWKCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using activated DNA as substrate measured after 60 mins in presence of biotinylated NAD by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.85, ALogP 4.67, HBA 4, HBD 1, PSA 51.1, QED 0.68
Compound (SMILES): CCN(Cc1cccs1)C(=O)COc1ccc2c(c1)CCCC2
InChIKey: ZHEAGCVHNBVGPQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.47, ALogP 4.05, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): Nc1c([S+]([O-])CCCCl)sc2nc(-c3cccs3)cc(-c3ccccc3)c12
InChIKey: SSYPLCSGHBXZTD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.02, ALogP 6.01, HBA 5, HBD 1, PSA 61.97, QED 0.3
Compound (SMILES): O=C(Cn1cc(CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)nn1)Nc1ccccc1
InChIKey: NPYFFQUOSZBAJR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 27710 nM (pChEMBL 4.559999942779541)
Descriptors: MW 479.57, ALogP 4.73, HBA 8, HBD 1, PSA 98.48, QED 0.32
Compound (SMILES): COc1cc(F)ccc1C1CN(c2nc(-c3ccncc3)cc(=O)n2C)CCN1C.Cl
InChIKey: LTJCYZIHWLGQMW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 409.47, ALogP 2.48, HBA 7, HBD 0, PSA 63.49, QED 0.66
Compound (SMILES): NC(=O)c1cnc(N[C@H]2CCCNC2)c2sc(-c3ccccc3)cc12
InChIKey: HHWDOWKTGCTPAP-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.46, ALogP 3.23, HBA 5, HBD 3, PSA 80.04, QED 0.67
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)Nc3cccc(C(=O)O)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl
InChIKey: ODMWLLDLJAHWIY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 619.55, ALogP 8.07, HBA 5, HBD 3, PSA 109.24, QED 0.14
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@@H](C(F)(F)F)C[C@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-GMAHTHKFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cnc(Cl)n3C)c2c1N
InChIKey: MPEVGECWZKXJEM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.03, ALogP 4.96, HBA 8, HBD 1, PSA 92.68, QED 0.42
Compound (SMILES): CC1(C)CCCN(c2ccc(N3CCN(S(=O)(=O)c4ccccc4Cl)CC3)nn2)C1
InChIKey: ASHVXHBCNMGYSP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 450.01, ALogP 3.27, HBA 6, HBD 0, PSA 69.64, QED 0.71
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1-c1cccnc1)c1cccc(-c2ncccc2C(F)F)c1
InChIKey: CPDHKBLNQMOYCI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of slow inactivated human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks electrophysiology method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.41, ALogP 7.02, HBA 3, HBD 1, PSA 54.88, QED 0.32
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: VQNCHRIEHZHEQE-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293A cells using deoxycorticosterone as substrate pretreated for 1 hr followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 448.44, ALogP 2.78, HBA 6, HBD 2, PSA 95.42, QED 0.68
Compound (SMILES): COc1ccc2c(c1)C(=O)N(c1ccc(N3CCOCC3=O)cc1)CN2C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: XCZJWHAUXQWRIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using substrate S-2765 preincubated for 30 mins followed by substrate addition measured after 20 mins by micro plate reader method
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 540.4, ALogP 4.56, HBA 5, HBD 0, PSA 79.39, QED 0.47
Compound (SMILES): CCCCCCCCCCCCNc1cc(NCCN(C)C)ncn1
InChIKey: CVKGWEAWSMDVOS-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using GTP as substrate after 30 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 349.57, ALogP 4.78, HBA 5, HBD 2, PSA 53.08, QED 0.42
Compound (SMILES): Cn1nnc([C@H]2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)n1
InChIKey: GMYXBUCICYTGIL-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of 6-His-tagged recombinant full length BTK (unknown origin) expressed in baculovirus-transfected Sf9 cells using Biotin-EQEDEPEGDYFEWLE-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 562.56, ALogP 4.61, HBA 10, HBD 2, PSA 141.8, QED 0.32
Compound (SMILES): CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1C(=O)OC(C)(C)C
InChIKey: HZINPENBYYCNPV-GFCCVEGCSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.13, HBA 5, HBD 2, PSA 121.62, QED 0.82
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(C3CCCNC3)c2n1
InChIKey: DAGZBPRGFBEYDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.25, ALogP 3.24, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(CO)[C@H]1CC2
InChIKey: CJBVCRHFXVRNFQ-QWQVMCIESA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant AKR1B10 (1 to 316 residues) expressed in Escherichia coli using pyridine-3-aldehyde as substrate
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 324.46, ALogP 1.84, HBA 4, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCCC3)ncn2)CC1
InChIKey: AYQHOBZHSKGYBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 587.05, ALogP 5.89, HBA 6, HBD 3, PSA 99.25, QED 0.29
Compound (SMILES): CNc1c(-c2ccccc2)c(Cl)nc2ccc(C(O)(c3ccncc3)c3cncn3C)cc12
InChIKey: NMJXWKWIUBPQBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from recombinant human RORgammat LBD expressed in Escherichia coli BL21 (DE3) cells assessed as inhibition of co-activator SRC1 peptide recruitment by thermofluor assay
Measurement: Kd = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 455.95, ALogP 5.01, HBA 6, HBD 2, PSA 75.86, QED 0.36
Compound (SMILES): CCOC(=O)C1=NNc2nnnn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: HLFXVMXNRYMQAD-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 430.19, ALogP 1.13, HBA 9, HBD 2, PSA 114.52, QED 0.53
Compound (SMILES): Cn1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nc1C(C)(C)C1CCOCC1
InChIKey: XYHHCFDWUOFRIT-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.49, ALogP 2.29, HBA 10, HBD 1, PSA 122.45, QED 0.53
Compound (SMILES): c1cc(CC2CCCNC2)c2occc2c1
InChIKey: GPXIHTRIVNXBFR-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of human PRC2-EED (76 to 441 residues) expressed in Escherichia coli BL21 (DE3) using histone H3[21 to 44, K27MeO] as substrate and SAM as co-factor measured after 2 hrs by LC-MS/MS method
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 215.3, ALogP 2.97, HBA 2, HBD 1, PSA 25.17, QED 0.83
Compound (SMILES): CCC1(C(=O)NO)CCN(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1
InChIKey: SKYDFXMTHPIOIQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.56, ALogP 3.42, HBA 6, HBD 2, PSA 108.83, QED 0.41
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)cc1C(=O)OCCO
InChIKey: YWOWTPDRQDGOPF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 = 12.56 nM (pChEMBL 7.900000095367432)
Descriptors: MW 453.62, ALogP 4.97, HBA 5, HBD 2, PSA 71.69, QED 0.39
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(-c4cncnc4)c3)OCCCCOc3cc(C(F)(F)F)ccc3C(=O)N2)CC1
InChIKey: GISVPJPLQHAKCB-QHCPKHFHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 6393.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 565.55, ALogP 4.23, HBA 7, HBD 2, PSA 126.23, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: WZVFEPAWFZZLNR-FNARAVPISA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of 125I-[Tyr3]-NT from human NTS2 receptor expressed in human 1321N1 cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 726.92, ALogP -0.46, HBA 10, HBD 9, PSA 289.37, QED 0.05
Compound (SMILES): Cc1c(C2=C(N=O)Oc3ccccc3N2)cnn1-c1ccccc1
InChIKey: HPARZSJQGNOFFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric enzyme immune assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.34, ALogP 4.08, HBA 6, HBD 1, PSA 68.51, QED 0.74
Compound (SMILES): O=C(/C=C/c1cnccc1-c1cnn(C2CC2)c1)Nc1ccc2c(c1)CCN(CC(F)(F)F)C2
InChIKey: JXXSSUSJGPUFLD-QHHAFSJGSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to full length N terminal GST-tagged human CDK8 (1 to 464 end residues) /CycC ( 1 to 283 end residues) expressed in baculovirus expression system after 60 min by TR-FRET assay
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 467.5, ALogP 4.85, HBA 5, HBD 1, PSA 63.05, QED 0.53
Compound (SMILES): Cc1ccc(-c2c(CN)c(CC(C)C)nc3ccc(OCC(=O)O)cc23)cc1.Cl.Cl
InChIKey: YJCRWAZGBIAJLZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 378.47, ALogP 4.33, HBA 4, HBD 2, PSA 85.44, QED 0.64
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1cccc(Cl)c1)CC3
InChIKey: JLZHFTJEBYTBIR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.03, ALogP 5.36, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc2ccccc2c1
InChIKey: ODEHHPMSGGVPKQ-VMPITWQZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human liver CYP1B1 expressed in Saccharomyces cerevisiae YY7 microsomal membranes using 7-ethoxyresorufin as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 259.31, ALogP 4.13, HBA 2, HBD 0, PSA 29.96, QED 0.52
Compound (SMILES): COC[C@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)c(F)c1
InChIKey: AWJSRXUQLSPAOI-AWEZNQCLSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 458.37, ALogP 2.98, HBA 6, HBD 2, PSA 102.02, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCCOc1cccc(C(=O)/C=C/c2ccccc2)c1.Cl
InChIKey: JCZZFCUAGRVEIS-IERUDJENSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 435.53, ALogP 3.35, HBA 8, HBD 2, PSA 115.53, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: OAGQDFPQJPRUFY-BXXNOCLASA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1134.36
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: MQNHHBZFJXKPQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta liquid scintillation counting analysis
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 533.53, ALogP 5.15, HBA 5, HBD 0, PSA 56.75, QED 0.44
Compound (SMILES): COc1cc(O)cc(CCc2ccc(OC)c(O)c2CC=C(C)C)c1
InChIKey: NGQFSSVGVDXEOE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 pre-incubated for 10 mins before arachidonic acid substrate addition and measured after 10 mins by RP-HPLC method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.44, ALogP 4.41, HBA 4, HBD 2, PSA 58.92, QED 0.73
Compound (SMILES): CN(CC(N)=O)Cc1cccc(-c2cnc(N3CCC(CCO)CC3)nc2)c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: UFVJZCIJYVWNNK-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using 14C-benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 383.5, ALogP 1.66, HBA 6, HBD 2, PSA 95.58, QED 0.72
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4C[C@@H](C(F)(F)F)C[C@@H]4CC(=O)O)cc3)c(C)c2)c1
InChIKey: PKUNNSLPQXPQEP-JTHBVZDNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 501.52, ALogP 6.63, HBA 3, HBD 1, PSA 49.77, QED 0.37
Compound (SMILES): CCCn1c(=O)c2ccc(N)nc2n(-c2cc(OC)ccc2OC)c1=O
InChIKey: QGEIKWQJVMRYIN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human full length recombinant PDE4A1A using FAM-cAMP as substrate after 30 mins by fluorescence based spectrophotometric method
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 356.38, ALogP 1.56, HBA 8, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=O)CCN2C(=O)C3(OCCCO3)c3cc(Cl)ccc32)cc1
InChIKey: ZXTYSFIDIZTHSM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 520.97, ALogP 4.14, HBA 6, HBD 3, PSA 122.99, QED 0.42
Compound (SMILES): Cc1nnc(NC(=O)C(CC2CCOCC2)n2ncc3c(S(=O)(=O)C4CC4)cccc32)s1
InChIKey: JXJFTXLNXYPMPW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 475.6, ALogP 3.13, HBA 9, HBD 1, PSA 116.07, QED 0.56
Compound (SMILES): CSc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: RUFKAIQMVPWHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 282.42, ALogP 2.79, HBA 5, HBD 1, PSA 55.98, QED 0.86
Compound (SMILES): Cc1nc(N2CCOCC2)ncc1-c1cccc(COC(=O)NC(=N)N)c1F.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: SVZQVNHQXRKSAJ-LREBCSMRSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells preincubated for 20 mins followed by [14C]-benzylamine addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 388.4, ALogP 1.55, HBA 7, HBD 3, PSA 126.45, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O
InChIKey: AKLOLXJQBBVQJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 478.41, ALogP 3.4, HBA 6, HBD 0, PSA 54.78, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccccc3[N+](=O)[O-])nn1)CC2
InChIKey: VBQQZBNVTHYVHC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 26920 nM (pChEMBL 4.570000171661377)
Descriptors: MW 558.6, ALogP 4.09, HBA 10, HBD 1, PSA 133.88, QED 0.21
Compound (SMILES): Cc1ccccc1OCC(=O)C1C(=O)CCCC1=O
InChIKey: VHSJINLBASWFDK-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli JM109 using HPPA as substrate after 10 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 260.29, ALogP 1.88, HBA 4, HBD 0, PSA 60.44, QED 0.78
Compound (SMILES): Cc1ccc([C@@H]2CN(C(=O)C[C@H]3CC[C@H](N)CC3)C[C@H]2c2ccc(C#N)cc2)cc1
InChIKey: RQSYNGPDWYTPSO-KMAVCZJNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 401.55, ALogP 4.48, HBA 3, HBD 1, PSA 70.12, QED 0.82
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCn2c-3cc(OCC3COc4ncccc4O3)cc2=O)c1
InChIKey: PKCRXNYDXRBYDX-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at GPR84 (unknown origin) expressed in cell membranes after 90 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 481.51, ALogP 3.45, HBA 7, HBD 1, PSA 105.67, QED 0.47
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)NCc2ccc(F)cc2)C4)cn1
InChIKey: RUOKNQMFIHUNKW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 503.54, ALogP 2.01, HBA 9, HBD 2, PSA 126.8, QED 0.43
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3ccc(F)cc3)nc3sc(C)c(C)c23)C1=O
InChIKey: MMVNPDWREAXZJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 211.1 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.42, ALogP 3.76, HBA 6, HBD 1, PSA 75.19, QED 0.7
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: GSYMAZJSPJTCTH-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 418.43, ALogP 1.92, HBA 6, HBD 2, PSA 112.7, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3c2CCC3)cc1
InChIKey: QEDSYBSNTPRORJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 282.34, ALogP 2.91, HBA 3, HBD 3, PSA 61.36, QED 0.6
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCN(C(=O)OC(C)(C)C)CC5)ncnc43)C2)n1
InChIKey: ZHRBVPKKEHKSFH-KDURUIRLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 506.61, ALogP 3.47, HBA 9, HBD 2, PSA 127.16, QED 0.54
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(Cl)cc3)c(C#N)c2)cc1
InChIKey: VTVODUPIKULCRA-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant GST-tagged Lp-PLA2 (47 to 429 residues) expressed in Escherichia coli Rosetta(DE3) pLysS using 2-thio-PAF as substrate preincubated for 30 min followed by substrate addition measured every minute for 10 mins by DNTB reagent based assay
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 441.9, ALogP 4.76, HBA 5, HBD 2, PSA 108.29, QED 0.57
Compound (SMILES): CCc1cc(-c2nn(C(C)C)c(N)c2C(N)=O)no1
InChIKey: NODJVBRCNSWMKJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using KKKSPGEYVNIEFG as peptide substrate in presence of [gamma33P]ATP by radiometric assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 263.3, ALogP 1.36, HBA 6, HBD 2, PSA 112.96, QED 0.86
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(NC2CCC2)cc1
InChIKey: SPSPJIIYPHPFQM-MHZLTWQESA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulation of human M5 receptor expressed in CHO cells assessed as inhibition of acetyl choline-induced calcium mobilization preincubated for 150 secs followed by acetyl choline addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 459.5, ALogP 4.74, HBA 3, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: CBDMJDUNXRDMKQ-GKRXLOLXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 0.0313 nM (pChEMBL 10.5)
Descriptors: MW 4218.6
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(N2CCN(S(=O)(=O)c3cccnc3Cl)CC2)nn1
InChIKey: SYXPBLGEZYNKCZ-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of human full length N-terminal His-tagged dCTPase expressed in Escherichia coli BL21(DE3) using dCTP as substrate by HTS-based malachite green assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 490.95, ALogP 2.1, HBA 7, HBD 1, PSA 108.39, QED 0.53
Compound (SMILES): CC(C)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: OBSUYYXASXMBHB-NTEUORMPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 430.53, ALogP 7.29, HBA 4, HBD 2, PSA 66.76, QED 0.32
Compound (SMILES): CCCCOP(=O)(OCCCC)Oc1cc(C)cc(C)c1
InChIKey: YEVQJDYNBOEUDP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine as substrate by spectrophotometry
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 314.36, ALogP 5.42, HBA 4, HBD 0, PSA 44.76, QED 0.43
Compound (SMILES): Cc1cccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NC5CCN(C)CC5)ncnc43)C2)n1
InChIKey: INVMVFUHXYCKNI-CALCHBBNSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p35 (unknown origin) using ULingt-4E-BP as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.52, ALogP 2.17, HBA 8, HBD 2, PSA 100.86, QED 0.65
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4cnn(CCN(C)C)c4)nc32)c1
InChIKey: ZCUOPDOXBDYBJA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 444.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 458.53, ALogP 2.72, HBA 9, HBD 2, PSA 109.97, QED 0.39
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](C)CO)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: GMVWARWJGLYCAS-NSHDSACASA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 409.31, ALogP 3.59, HBA 3, HBD 2, PSA 73.4, QED 0.81
Compound (SMILES): COC(=O)[C@H](NC(=O)COCCOCCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: YBDNIZYBAJQOLT-JGCGQSQUSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 696.8, ALogP 3.45, HBA 12, HBD 4, PSA 181.92, QED 0.12
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(n2cncn2)=NC1c1ccc(F)cc1Br
InChIKey: YFXZMKFNFADEMD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 493.34, ALogP 1.88, HBA 9, HBD 1, PSA 93.87, QED 0.64
Compound (SMILES): CN1C(=O)C2CN(Cc3c2c2cc(OCc4ccccc4)ccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: VHTGDRTYAKNAEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus-infected Sf9 insect cells using RHKK(Ac)AMC as substrate after 90 mins by fluorimeter
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 510.55, ALogP 3.88, HBA 6, HBD 2, PSA 104.11, QED 0.3
Compound (SMILES): CC1(C)CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2)CO1
InChIKey: KWJZSHAMCGQCPX-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.39, ALogP 2.77, HBA 5, HBD 1, PSA 63.69, QED 0.91