lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cn2c(=O)n(-c3ccccc3)nc2c(=O)[nH]1
InChIKey: XBOASGJYBKRDNI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 242.24, ALogP 0.48, HBA 5, HBD 1, PSA 72.16, QED 0.67
Compound (SMILES): Cc1csc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c12
InChIKey: VBQONCXEWJGAOC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 1.37 nM (pChEMBL 8.859999656677246)
Descriptors: MW 449.54, ALogP 3.55, HBA 8, HBD 3, PSA 108.06, QED 0.41
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4cncnc4o3)NC(=O)NC1=O)C2
InChIKey: HFIGSURYELODSH-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of catalytic domain TACE (unknown origin) by FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 393.36, ALogP 0.92, HBA 7, HBD 2, PSA 126.66, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)N(c4cccc(C(=O)O)c4)N=C3C)o2)ccc1Cl
InChIKey: WYFPYDLVSODIKU-UYRXBGFRSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 478.89, ALogP 5.28, HBA 6, HBD 1, PSA 109.41, QED 0.38
Compound (SMILES): CC(C)c1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(/C=C/C(=O)O)cc2)cn1
InChIKey: XYYPAELCIOFYJI-AWNIVKPZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 1158 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.53, ALogP 5.33, HBA 4, HBD 2, PSA 73.66, QED 0.54
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1cc2ccc(-c3ccccc3)cc2[nH]1)C(=O)OCC
InChIKey: BNWFSWHFAJCBBZ-PXJZQJOASA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 626.71, ALogP 3.68, HBA 7, HBD 4, PSA 155.69, QED 0.15
Compound (SMILES): Cc1nc2c(C)cccc2cc1C(=O)C1C(=O)CCCC1=O
InChIKey: BZCJNHYQDUZSJV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P93836
Assay: Inhibition of Arabidopsis thaliana HPPD expressed in Escherichia coli BL21(DE3) using HPPA as substrate after 10 mins by UV-Vis spectrometric analysis
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 295.34, ALogP 2.97, HBA 4, HBD 0, PSA 64.1, QED 0.63
Compound (SMILES): Nc1nc(N)c2c(OCC3CCN(Cc4ccccc4)CC3)cccc2n1
InChIKey: HYSRECJXJBJHOZ-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 363.47, ALogP 3.09, HBA 6, HBD 2, PSA 90.29, QED 0.72
Compound (SMILES): Cl.Cl.O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1
InChIKey: JXVVUJJCDZDPLO-CRNVARIRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant GST-tagged c-Src (unknown origin) expressed in insect cells using pEY as substrate preincubated with enzyme followed by [33P]ATP addition measured after after 120 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.36, ALogP 2.86, HBA 6, HBD 3, PSA 77.99, QED 0.37
Compound (SMILES): Cc1nn(-c2cncc([C@@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-OAHLLOKOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): O=C(O)c1ccc(NC(=O)C2c3cn(Cc4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
InChIKey: PTAGLYQFNDYBOJ-MDWZMJQESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 609.05, ALogP 4.04, HBA 9, HBD 2, PSA 148.13, QED 0.25
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CWWCSKKQDAPNIR-IBIYWHNXSA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 2192.69
Compound (SMILES): COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2nc(C)[nH]c(=O)c12
InChIKey: AJVRBVGDBDKLFC-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 432.41, ALogP 3.27, HBA 7, HBD 1, PSA 90.1, QED 0.53
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(CCc3ccccc3)CC2)c1
InChIKey: ULHCPLHSELMUEW-QXMHVHEDSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of recombinant human His6-tagged PARP14 catalytic/WWE domain (1459 to 1801 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.5, ALogP 3.15, HBA 3, HBD 2, PSA 92.5, QED 0.69
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21
InChIKey: UTBSBSOBZHXMHI-GJZGRUSLSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccccc3)n2)CC1
InChIKey: BFRYWTAMSPKLMU-KRWDZBQOSA-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 = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.88, ALogP 3.33, HBA 7, HBD 2, PSA 121.93, QED 0.47
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=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: ZEWGUZQUUOVDHC-SPXKTSSHSA-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 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 2108.61
Compound (SMILES): COc1ccc(N(C)c2c(C)nc(SCc3c(F)cccc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: PODBKRLJPSUMHY-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 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.56, ALogP 6.68, HBA 6, HBD 0, PSA 39.52, QED 0.25
Compound (SMILES): N/C(=N\O)c1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: JOLMZBKAZMRZCY-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 substrate by fluorescence assay
Measurement: IC50 = 391.15 nM (pChEMBL 6.409999847412109)
Descriptors: MW 254.29, ALogP 2.66, HBA 3, HBD 3, PSA 78.84, QED 0.26
Compound (SMILES): CCc1cc(C(=O)N2CCC(c3cc(-c4cnn(C)c4)cc(C)n3)C2)[nH]n1
InChIKey: UWYRRHICZDZAIZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 364.45, ALogP 2.71, HBA 5, HBD 1, PSA 79.7, QED 0.77
Compound (SMILES): NC(=O)c1ccc(-c2ccc(-c3cc(NCc4cccnc4)n4ncc(Br)c4n3)cc2)cc1O
InChIKey: ILLPGAAZBDIJQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 515.37, ALogP 4.64, HBA 7, HBD 3, PSA 118.43, QED 0.3
Compound (SMILES): CCc1cc2ccc1CCOC(=O)Nc1ccc(SC(C)C)c(c1)CN(C)C(=O)[C@@H]2Nc1cccc(C(N)=O)c1
InChIKey: PZGSRGCSNBVVFG-MUUNZHRXSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of tissue factor activated recombinant human coagulation factor 7a expressed in hamster BHK cells using S2288 as substrate pretreated for 15 mins with substrate followed by enzyme and tissue factor addition measured for 60 mins
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 560.72, ALogP 5.76, HBA 6, HBD 3, PSA 113.76, QED 0.33
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3ccccc3)c2c1C
InChIKey: MLUQHKPSGRJTIM-QGMBQPNBSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using biopterin as substrate and NADPH as cofactor by spectrofluorimetric method
Measurement: IC50 = 32310 nM (pChEMBL 4.489999771118164)
Descriptors: MW 282.37, ALogP 3.75, HBA 5, HBD 1, PSA 50.17, QED 0.59
Compound (SMILES): COc1ccc(C(=O)NO)cc1NCCc1ccccc1
InChIKey: QLCWJOCVGIBAKM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.33, ALogP 2.47, HBA 4, HBD 3, PSA 70.59, QED 0.56
Compound (SMILES): CN(c1cccnc1)c1ncccc1CC(c1cccnc1)c1cccnc1
InChIKey: XYELUSDGKSFNMV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 367.46, ALogP 4.41, HBA 5, HBD 0, PSA 54.8, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@H](C)c1ccccc1)B(O)O
InChIKey: NUYQIFLRVLIZGY-QMMLZNLJSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human HL60 cells using Suc-LLVYaminoluciferin as substrate after 2 hrs by fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.34
Compound (SMILES): O=C(Cn1c(-c2ncco2)cc2ccccc21)NCc1nc2ccccc2[nH]1
InChIKey: JVHKMJFKKFFBEZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 371.4, ALogP 3.49, HBA 5, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): Cc1cccc(Cc2nc(N)nc(N3CCN(C)CC3)n2)c1
InChIKey: FPMGYVVLNRILKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.39, ALogP 1.1, HBA 6, HBD 1, PSA 71.17, QED 0.91
Compound (SMILES): Cc1ccc(C2(CC(=O)N3CC(O)C3)C3CC4CC2CC(C3)C4O)cc1
InChIKey: YUOUVPRNMIRFLT-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.48, ALogP 2.25, HBA 3, HBD 2, PSA 60.77, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1
InChIKey: HMGJBAAAVBBSDG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 363.35, ALogP 3.62, HBA 6, HBD 1, PSA 81.41, QED 0.6
Compound (SMILES): O=CC1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F
InChIKey: AEVMGUZAIYUSQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 preincubated for 15 mins followed by fluorometric substrate/heme addition for 15 mins subsequently incubated with arachidonic acid for 2 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.22, ALogP 5.25, HBA 2, HBD 0, PSA 26.3, QED 0.54
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1Br)c1ccc4cccnc4c1O3)CCCC2
InChIKey: YSWHSIGBEGDENC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate pretreated for 10 mins followed by substrate addition measured after 15 mins by spectrophotometry based Ellman method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 458.36, ALogP 6.14, HBA 4, HBD 1, PSA 61.03, QED 0.33
Compound (SMILES): O=C(NCc1ccccn1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: OCJKBXGDBZSGOX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.42, ALogP 3.1, HBA 2, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): COC(=O)Cc1c(C)[nH]c2c(-c3ccc(OC)c(OC)c3)c(C)nn2c1=O
InChIKey: POFFAKHAWVMNIV-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of full-length recombinant human dCTPase at by microtiter plate-adapted malachite green assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.39, ALogP 2.04, HBA 7, HBD 1, PSA 94.92, QED 0.69
Compound (SMILES): COc1c(C)cnc(Cn2ncc3c(Cl)nc(N)nc32)c1C
InChIKey: IKGRZHVFOMUXCQ-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of FITC3-labeled PU-H71 binding to recombinant human N-terminal His6-tagged TRAP1 (60 to 561 residues) expressed in Escherichia coli BL21(DE3) after 24 hrs by fluorescence polarization assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 318.77, ALogP 2.13, HBA 7, HBD 1, PSA 91.74, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccc(Cl)cc1)[C@@H]1CC[C@@]2(O)[C@H]3[C@@H](O)c4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DSNJRMOEDFVDJX-NTKQXJQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by TR-FRET assay
Measurement: EC50 = 0.0288 nM (pChEMBL 10.539999961853027)
Descriptors: MW 537.06, ALogP 3.64, HBA 6, HBD 3, PSA 93.47, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: PCXWJDDQHZSZOQ-PTCVRNIWSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 697.91, ALogP 4.51, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): Clc1ccc2nc(Nc3ccc4[nH]cnc4c3)nc(NCCc3c[nH]c4ccccc34)c2c1
InChIKey: HJAFQKLIMIYYDP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of recombinant human N-terminal GST-fused PAK4 (1 to 591 residues) expressed in baculovirus expression system using S2 as substrate measured after 40 mins by HTRF assay
Measurement: IC50 = 3071 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.94, ALogP 6.04, HBA 5, HBD 4, PSA 94.31, QED 0.25
Compound (SMILES): O=C(O)C[C@H]1CCCN1c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: JHSUHETWKPTXFJ-MRXNPFEDSA-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 380.27, ALogP 5.02, HBA 3, HBD 1, PSA 49.77, QED 0.77
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(C)[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JKDPWHYAQQQXEX-VCPQFANWSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 996.18, ALogP -3.72, HBA 15, HBD 12, PSA 393.74, QED 0.06
Compound (SMILES): Cc1ccc(NC(=O)CN(CCCCCC(=O)NO)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: MFKWDGAIRDGDTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG/His-tagged recombinant human HDAC1 expressed in baculovirus infected Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 96.4 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.54, ALogP 3.21, HBA 5, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CJEHBOUXIOWINR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 494.02, ALogP 4.57, HBA 3, HBD 1, PSA 100.48, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCNC(=O)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: CPVGAYTYVGIBDR-VDLKINBJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 (172 to 833 residues) assessed as reduction in H2O2 production using H3K4me2 (1 to 20 residues) peptide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by peroxidase coupled enzyme assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 2243.63
Compound (SMILES): N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: FZNHPZXTDPDSMO-MHZLTWQESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 588.67, ALogP 3.35, HBA 10, HBD 1, PSA 143.26, QED 0.26
Compound (SMILES): COc1nn(C2COC2)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12
InChIKey: KXZMXTMTKANOKL-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.27, ALogP 2.51, HBA 8, HBD 1, PSA 108.23, QED 0.66
Compound (SMILES): CCCc1cnc(N2CCC(n3nnc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1
InChIKey: XYLPUTDPNTYJCZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells by luciferase reporter gene assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 511.59, ALogP 3.09, HBA 11, HBD 1, PSA 131.68, QED 0.39
Compound (SMILES): CCN(C(=O)c1nc(C)ccc1-n1nccn1)[C@@H](C)Cc1noc(-c2ccc(F)cc2)n1
InChIKey: SSVVKBOEKJMVND-HNNXBMFYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHO cells assessed as reduction in [Ala6,12]orexin-A-induced intracellular Ca2+ mobilization incubated for 30 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 435.46, ALogP 3.25, HBA 8, HBD 0, PSA 102.83, QED 0.44
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)c(Cl)c1.[I-]
InChIKey: LEKVTEGRPQURQU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.9, ALogP 5.33, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(N(C)C)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: UGMXAWNSEGCBBB-APQLOABGSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.48, ALogP -1.03, HBA 10, HBD 5, PSA 170.27, QED 0.33
Compound (SMILES): Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(Cl)c12
InChIKey: XLAONFHALMRZGL-LLVKDONJSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 458.31, ALogP 3.31, HBA 8, HBD 2, PSA 115.1, QED 0.48
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(OCC5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: MQRBGJVORNPGNX-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 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 596.65, ALogP 5.49, HBA 7, HBD 3, PSA 108.48, QED 0.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(I)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LXMWUTUFWUVIDK-DTWYIHJYSA-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 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 2268.52
Compound (SMILES): COc1ccccc1COc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: CZUCQXMYKYFNQR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 350.33, ALogP 2.42, HBA 7, HBD 1, PSA 110.26, QED 0.73
Compound (SMILES): CCC(CC)N1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1
InChIKey: WTOUWPBMYPELKU-UHFFFAOYSA-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 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 357.46, ALogP 2.04, HBA 4, HBD 3, PSA 104.11, QED 0.74
Compound (SMILES): CC(C)c1ccc(COc2ccc(N(CCN)C(=O)c3cccnc3C(F)(F)F)cc2)cc1.Cl
InChIKey: BMDLNAALOCIMIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 457.5, ALogP 5.41, HBA 4, HBD 1, PSA 68.45, QED 0.49
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3ccncc3)sc12
InChIKey: NAAUCRKUAGQWMN-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 312.4, ALogP 2.64, HBA 5, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: OFJQZOJUBWFTCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.03, ALogP 4.98, HBA 3, HBD 2, PSA 65.2, QED 0.47
Compound (SMILES): CNc1nc(CCc2cccc(Cl)c2)nc2sc(C(=O)O)c(C)c12
InChIKey: RIBZEOVQNSSZKS-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 361.85, ALogP 4.18, HBA 5, HBD 2, PSA 75.11, QED 0.71
Compound (SMILES): Cc1ncccc1COc1cc(F)c(-c2ccnc(N3CCNCC3)c2)cc1F
InChIKey: PEBIYIKQLNHXNV-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.44, ALogP 3.72, HBA 5, HBD 1, PSA 50.28, QED 0.71
Compound (SMILES): Cc1cc(N(Cc2ccc(NC(=O)CCCCN(C)C)cc2)CC(C)(C)C)nc(C)n1
InChIKey: HVIDWCICBSEMRB-UHFFFAOYSA-N
Target: G-protein coupled receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q4KLH9
Assay: Antagonist activity at rat GPR4 expressed in HEK cells assessed as inhibition of pH-induced cAMP accumulation preincubated for 15 mins followed by cAMP addition measured after 60 mins by HTRF method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.62, ALogP 4.82, HBA 5, HBD 1, PSA 61.36, QED 0.55
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)COC3)c(F)cc2F)CCSC(N)=N1
InChIKey: QAKZCMKEOGZLLP-AWEZNQCLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by cell free assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.4, ALogP 3.05, HBA 5, HBD 2, PSA 59.64, QED 0.77
Compound (SMILES): COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCCNS(C)(=O)=O)C(=O)NO)S3)cc(OC)c1
InChIKey: AYXTUWKURHDRRP-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 554.69, ALogP 2.61, HBA 10, HBD 4, PSA 138.46, QED 0.13
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)nc(Cl)nc21
InChIKey: PQSBCIUCTIMCPM-SDBHATRESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from recombinant human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.67, ALogP 2.87, HBA 8, HBD 3, PSA 105.32, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2F)s1)c1c(F)ccc(O)c1F
InChIKey: ONXNWUVXVICUKL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 352.31, ALogP 4.91, HBA 3, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cc1ccc2ccn(CCCOc3cc(C)c(Cl)c(C)c3)c2c1
InChIKey: RMZRPFDSXOJMLD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.86, ALogP 5.69, HBA 2, HBD 0, PSA 14.16, QED 0.55
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(-c3ccc(-n4c(-c5cccs5)cc(/C=C5\SC(=O)NC5=O)c4-c4cccs4)cc3)cc2)S1
InChIKey: NBONAFZFTXZHGQ-KAIJYXGNSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 637.79, ALogP 8.25, HBA 9, HBD 2, PSA 97.27, QED 0.18
Compound (SMILES): Clc1cc(-c2ccnc(N3CCNCC3)c2)cc(Cl)c1OCc1cccnc1N1CCOCC1
InChIKey: FAYQSKBWFLVOHP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 500.43, ALogP 4.28, HBA 7, HBD 1, PSA 62.75, QED 0.54
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)NCc3ccc(F)cc3)cc2)o1
InChIKey: GGYWBVUSBNEKNK-QQXSKIMKSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 523.52, ALogP 5.52, HBA 5, HBD 2, PSA 112.21, QED 0.31
Compound (SMILES): O=C1c2ccccc2N[C@H](c2ccccc2F)N1CCN1CCC(N2C(=O)c3ccccc3N[C@H]2c2ccccc2F)CC1
InChIKey: ZMXNWFRGUZJFLG-JHOUSYSJSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 593.68, ALogP 6.26, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(F)cc1)CCCC3
InChIKey: REKKHSUZYPHHKA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 444.51, ALogP 5.18, HBA 5, HBD 1, PSA 74.44, QED 0.56
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N(C2CCN(CCCn3ccnc3-c3ccccc3)CC2)C1c1ccccc1F
InChIKey: PFFDGKXYFLFAEA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 541.65, ALogP 5.97, HBA 5, HBD 0, PSA 44.61, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](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](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C)C(C)C
InChIKey: RRBCHMCWWOHRQL-UMXFMPSGSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 4116.8
Compound (SMILES): O=S(=O)(c1cccc2ncccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: AELYPESLFOQFTR-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 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): O=S(=O)(NCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1cccc(O)c1
InChIKey: LPJJPPHJSYTROB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.97, ALogP 3.98, HBA 4, HBD 3, PSA 85.43, QED 0.48
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)O
InChIKey: CPZRJQKWUIYUKI-OCAOPBLFSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 363.22, ALogP 0.57, HBA 8, HBD 4, PSA 207.13, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.CS(=O)(=O)O.O.O
InChIKey: HNTMIXBCJUGFQI-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 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 464.39, ALogP 3.05, HBA 6, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): CN(C)c1cccc(Oc2cc3c(cc2NC(=O)COCc2ccccc2)NC(=O)[C@@H](CCC(=O)N2CCCCC2)NC3=O)c1
InChIKey: WYRRTOXWVNHNAS-HHHXNRCGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 613.71, ALogP 4.54, HBA 7, HBD 3, PSA 129.31, QED 0.29
Compound (SMILES): Clc1ccc(Nc2n[nH]c3ccccc23)cc1
InChIKey: QNQAJPYYMAPRBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 243.7, ALogP 3.96, HBA 2, HBD 2, PSA 40.71, QED 0.72
Compound (SMILES): COc1ccc(C2([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1OC
InChIKey: XOVCHKAKMMRPCH-TUACAJSNSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of recombinant human DNA topoisomerase-2alpha assessed as decrease in relaxation of supercoiled pBR322 DNA after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 594.87
Compound (SMILES): CNC(=O)/C=C/c1ccc(Oc2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1
InChIKey: MRGJPDRUQLIDTE-YIXHJXPBSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 417.49, ALogP 5.53, HBA 5, HBD 3, PSA 78.79, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FNFUSBMZPWJOIV-BCWLCSANSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to N-terminal 6His-GST-tagged human MR LBD (727 to 984 residues) harboring C808S mutation expressed in Escherichia coli BL21DE3/corticosterone complex by AlphaScreen assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1705.93
Compound (SMILES): Cc1nc(N=C(N)N)nc2cc(F)ccc12
InChIKey: JWXYMKGGYIGPAZ-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant MPO (unknown origin) assessed as reduction in taurine chloramine production preincubated with enzyme and taurine followed by H2O2 addition measured after 5 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 219.22, ALogP 0.98, HBA 3, HBD 2, PSA 90.18, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)C(N)=O
InChIKey: YEIOTMSGZLAIJM-ADEKQWJRSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum TryR preincubated for 10 mins followed by T[S]2 substrate addition and measured after 1 hr in presence of NADPH
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 1040.23
Compound (SMILES): Cl.Cn1c(N2CCNC(c3ccccc3F)C2)nc(-c2ccncn2)cc1=O
InChIKey: BLEZNRFZBONOER-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 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 366.4, ALogP 1.53, HBA 7, HBD 1, PSA 75.94, QED 0.76
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PGOYMURMZNDHNS-YGUUOLNVSA-N
Target: Tissue factor (SINGLE PROTEIN), Homo sapiens
UniProt: P13726
Assay: Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs using factor 10a chromogenic substrate in presence of prothrombin complex
Measurement: IC50 = 1.294 nM (pChEMBL 8.890000343322754)
Descriptors: MW 472.71, ALogP 6.21, HBA 3, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@@H]1CCN1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZPQGIOXLLCZONP-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.46, ALogP 2.78, HBA 6, HBD 1, PSA 105.15, QED 0.53
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1.Cl
InChIKey: JGKVRIIESWJRSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Competitive inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate at pH 8 by stopped flow assay
Measurement: Ki = 0.0111 nM (pChEMBL 10.949999809265137)
Descriptors: MW 455.65, ALogP 4.72, HBA 3, HBD 0, PSA 26.79, QED 0.52
Compound (SMILES): Cc1nn(-c2cncc(C(C)(C)O)c2)c2cccc(F)c12
InChIKey: FIYGPZYNIQQISM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 285.32, ALogP 3.1, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccnc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: AHGDPOCVDLPDGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain (669 to 1210 end amino acid residues) expressed in baculovirus expression system using TK peptide substrate preincubated with enzyme for 30 mins followed by substrate addition measured after 20 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 485.59, ALogP 4.5, HBA 7, HBD 3, PSA 98.41, QED 0.28
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CCCCC4)cc3)n2)n[nH]1
InChIKey: XGFVQFVCMWILJW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 493.64, ALogP 4.76, HBA 8, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-n3ncc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: FGZYQNJCGKLJDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant cytoplasmic GST-tagged EGFR T790M/L858R double mutant (668 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 15 mins followed by substrate addition measured after 60 mins by FRET-based Z'-Lyte assay
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 486.58, ALogP 3.69, HBA 9, HBD 2, PSA 100.44, QED 0.33
Compound (SMILES): O=C1CC(c2cccc3cc(Cl)ccc23)C(=O)N1
InChIKey: QLEPWSIMBCCTEX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 259.69, ALogP 2.62, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CCOC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)F
InChIKey: GAZZRWWBGNGNAM-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 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 404.3, ALogP 2.74, HBA 7, HBD 2, PSA 88.74, QED 0.6