lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(Cl)cc3Cl)nn2)cc1O
InChIKey: KIHLPPPBTOIOCB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 422.23, ALogP 2.22, HBA 7, HBD 3, PSA 130.23, QED 0.56
Compound (SMILES): O=C(N[C@@H](Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccc(-c2nnc(-c3ccc(OCC(F)(F)F)cc3F)o2)cc1
InChIKey: PFDAIZREODDAGQ-DEOSSOPVSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Binding affinity to Candida albicans CYP51 by spectral titration method
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 620.39, ALogP 7.16, HBA 7, HBD 1, PSA 95.07, QED 0.18
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1
InChIKey: AEMUDLMOFLXUQI-GJZGRUSLSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 371.38, ALogP 3.61, HBA 3, HBD 2, PSA 64.92, QED 0.72
Compound (SMILES): Nc1cccnc1N1CCC(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)CC1
InChIKey: XRLOYXFJBUUMBI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 398.86, ALogP 2.15, HBA 8, HBD 2, PSA 114.85, QED 0.69
Compound (SMILES): CC(O)CN1C[C@@H]2[C@H](C1)[C@H]2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nn1C(C)C
InChIKey: MBAICXZZPBWEKT-BFBWKCROSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residues) expressed in sf21 insect cells using N-terminally His-tagged MKK4 K131M as substrate after 60 mins in presence of ATP by TR-FRET assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.46, ALogP 3.15, HBA 6, HBD 2, PSA 80.2, QED 0.79
Compound (SMILES): CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1S(C)(=O)=O)c(O)c2=O
InChIKey: YHWFNVSJZVKCNP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 425.44, ALogP 0.69, HBA 8, HBD 2, PSA 127.59, QED 0.74
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccccc2Br)SC1=S
InChIKey: AOUHPDJAMKBCFJ-UITAMQMPSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 358.24, ALogP 2.73, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): COc1cc2c(NC(C)Cc3cc(C)n[nH]3)ncnc2c(OC)c1OC
InChIKey: IGUMOIRRKNFJCZ-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of full length recombinant human PDE1B1 using 3',5'-[3H]cAMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.41, ALogP 2.73, HBA 7, HBD 2, PSA 94.18, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F
InChIKey: NMPLEZOMBFJCJD-FWEHEUNISA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 605.78, ALogP 2.23, HBA 7, HBD 5, PSA 173.48, QED 0.14
Compound (SMILES): CN(C)c1cc[n+](Cc2ccc(OCCOc3ccc(C[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: SCXVGPSPZQBBDM-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of human choline kinase alpha1 using [methyl-14C]choline as substrate assessed as reduction in rate of incorporation of 14C from [methyl-14C]choline into phosphocholine preincubated for 5 mins followed by substrate addition measured after 10 mins by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.64, ALogP 3.95, HBA 4, HBD 0, PSA 32.7, QED 0.24
Compound (SMILES): CC1=C(CSC(=S)NN2CCN(C)CC2)C(=O)c2ccccc2C1=O
InChIKey: NCJNWNOMRIKVQD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 375.52, ALogP 2.15, HBA 6, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(OC(F)(F)F)c4)c3c2)n1
InChIKey: QJBCIQXUAPWXJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.46, ALogP 5.16, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2Cl)cc1
InChIKey: PHOFMGZNPALSQG-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of full-length human SGLT2 expressed in CHO cells assessed as decrease in [14C]-methyl alpha-D-glucopyranoside uptake after 1 hr by liquid scintillation counting method
Measurement: IC50 = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 394.85, ALogP 1.46, HBA 6, HBD 5, PSA 110.38, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)Oc1cnccn1)B(O)O
InChIKey: BIIJZDWDCJCXBF-HOTGVXAUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 357.22
Compound (SMILES): CC(NC(=S)Nc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2
InChIKey: HFBYYXYBSOUTJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 332.49, ALogP 4.72, HBA 1, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1C(F)(F)F)CC(=O)O
InChIKey: BPYDTFSHLPVZJD-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in insect cell membranes using diacylglycerol/[14C]-oleoyl-CoA as substrate preincubated for 10 mins followed by [14C]-oleoyl-CoA addition measured after 15 mins by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.4, ALogP 2.97, HBA 6, HBD 2, PSA 118.64, QED 0.69
Compound (SMILES): CC(C)c1cc(NC2CCCC2)nnc1C(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: BJHKUURXMYOROM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.65, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): O=C(NCc1ccc(F)cc1S(=O)(=O)N1CCOCC1)c1nc2n(c(=O)c1O)CCCC21CCCC1
InChIKey: WSCAFQQOJGOICA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in viral replication in presence of 10% fetal bovine serum
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 520.58, ALogP 1.64, HBA 8, HBD 2, PSA 130.83, QED 0.61
Compound (SMILES): CC(NC(=S)Nc1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIKey: DSIJQPKJVNOPJE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 2592 nM (pChEMBL 5.590000152587891)
Descriptors: MW 314.5, ALogP 4.58, HBA 1, HBD 2, PSA 24.06, QED 0.8
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: KYIGOCCCBXRHNJ-MXVIHJGJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgammat transfected in human HEK293T cells incubated for 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 583.78, ALogP 5.76, HBA 6, HBD 3, PSA 125.46, QED 0.31
Compound (SMILES): Cc1[nH]nc2c1C(c1ccc(-c3ccccc3)cc1)c1c(nc3c(c1N)CCCC3)O2
InChIKey: XYIWAZKLIBEGKS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 > 61200 nM (pChEMBL 4.2129998207092285)
Descriptors: MW 408.51, ALogP 5.53, HBA 4, HBD 2, PSA 76.82, QED 0.4
Compound (SMILES): COCCCCn1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)ccc1-c1ccccc1
InChIKey: URICGOHQZDVMJG-FTJBHMTQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 524.71, ALogP 3.52, HBA 6, HBD 1, PSA 76.04, QED 0.46
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCc2ccccc21)[C@@H](C)CC
InChIKey: JSAPFBCRNWYBJJ-IEIMDBBZSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 627.83, ALogP 4.23, HBA 5, HBD 5, PSA 142.42, QED 0.15
Compound (SMILES): COc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1
InChIKey: RTBOSLOCFOXCJM-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.44, ALogP 1.05, HBA 7, HBD 4, PSA 130.4, QED 0.37
Compound (SMILES): C[C@H]1CCCN1Cc1cc(C(=O)Nc2ccc3c(c2)N(C)C(=O)CC3)ccc1-c1ccccc1.Cl
InChIKey: AYNMAXVDLFXDJO-BDQAORGHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 453.59, ALogP 5.5, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): CCC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)[C@@H](C)CC
InChIKey: SPMKLOLTAKYFFO-WYYWQTAUSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Displacement of (S)-N1-((19S,22S)-26-Amino-19-carbamoyl-1-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)-1,13,21-trioxo-5,8,11-trioxa-2,14,20-triazahexacosan-22-yl)-2-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-2-(3-amino-3-oxopropyl)-5,20-bis(4-aminobutyl)-14-benzyl-23-((S)-sec-butyl)-11-(hydroxymethyl)-8,17-diisobutyl-26-(naphthalen-2-ylmethyl)-4,7,10,13,16,19,22,25,28-nonaoxo-3,6,9,12,15,18,21,24,27-nonaazanonacosanamido)pentanediamide from recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells after 30 mins by fluorescence polarization assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 624.83, ALogP 2.44, HBA 6, HBD 6, PSA 185.51, QED 0.13
Compound (SMILES): Cc1c(CN2CCOCC2)cccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: KASDTXOUSYBOPY-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 426.52, ALogP 4.14, HBA 4, HBD 2, PSA 84.24, QED 0.5
Compound (SMILES): COc1ccc(CCNCC(O)COc2cccc3c(=O)c4ccccc4oc23)cc1OC.Cl
InChIKey: KBIZDGVNDNERHK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from adrenergic beta1 receptor in Wistar rat cortex incubated for 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.5, ALogP 3.54, HBA 7, HBD 2, PSA 90.16, QED 0.28
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(C2=NN(C(C)=O)C(c3ccc(Cl)cc3Cl)O2)cc1
InChIKey: KGHWWIIEPVNIMW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as reduction in CO2 hydration pretreated for 15 mins followed by CO2 addition measured for 10 to 100 sec by Line-Weaver Burk plot analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.31, ALogP 3.06, HBA 6, HBD 1, PSA 105.14, QED 0.76
Compound (SMILES): CC(C)(C)c1ccc(Cn2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)nn2)cc1
InChIKey: WLJROJWDCJIZHR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (181 to 426 residues) (unknown origin) using FITC-HIF1-alpha (556 to 574 residues) as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 418.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.45, ALogP 2.21, HBA 7, HBD 3, PSA 130.23, QED 0.57
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OCCCN1CCNCC1
InChIKey: WASLXBPEANHLCM-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 446.62, ALogP 2.25, HBA 7, HBD 3, PSA 75.61, QED 0.36
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCC(N)=O
InChIKey: CZDZZPIQDHMNJS-ZRBLBEILSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [125I]-DAMGO from mouse Flag-tagged mu-opioid receptor expressed in HEK293 cell membranes after 60 mins by gamma counting
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 636.68, ALogP -0.03, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): COc1cccc(-c2nc(SC(C(N)=O)c3nc(-c4ccccc4)cs3)[nH]c(=O)c2C#N)c1
InChIKey: XTJARMHLYHDUJP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNLDAEFK-Quencher as substrate after 60 mins by FRET assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 475.56, ALogP 3.76, HBA 8, HBD 2, PSA 134.75, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)-c1c(C)c3ccc(O)c(OC)c3c[n+]1CC2
InChIKey: ZTZIGDQAGXBTIT-UHFFFAOYSA-O
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 352.41, ALogP 3.39, HBA 4, HBD 1, PSA 51.8, QED 0.73
Compound (SMILES): NC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4O)cc23)cc1C1CCCC1
InChIKey: JZXZGUTWKGBNPQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 5.36, HBA 3, HBD 3, PSA 92, QED 0.43
Compound (SMILES): Cc1noc(C)c1-c1cc(O)cc(CN2CCC(F)(F)CC2)c1
InChIKey: ASWANVCVFDVNLN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 322.36, ALogP 3.9, HBA 4, HBD 1, PSA 49.5, QED 0.93
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)NCc3ccccn3)CC2)c1
InChIKey: RPXBBANZYXBIML-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 380.44, ALogP 3.3, HBA 3, HBD 1, PSA 31.4, QED 0.83
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2)nn1)C(=O)NO
InChIKey: NEMPZSJUWKRITO-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 360.42, ALogP 1.05, HBA 6, HBD 4, PSA 121.17, QED 0.41
Compound (SMILES): Cl.O=C1Cc2ccc(NC(=O)c3ccc(-c4ccccc4)c(CN4CCCCC4)c3)cc2N1
InChIKey: CPKDIBBCNZPDLL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]RTX from human TRPV1 expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.53, ALogP 5.09, HBA 3, HBD 2, PSA 61.44, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccc3ccccc3c2)nn1)C(=O)NO
InChIKey: ZHHRIYQZRTTYOX-IBGZPJMESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.48, ALogP 2.2, HBA 6, HBD 4, PSA 121.17, QED 0.34
Compound (SMILES): Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)[C@H](C)C2)c1
InChIKey: OLXIOSRXCGIVKZ-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human liver PHGDH expressed in Escherichia coli Rosetta (DE3)pLysS using 3-phosphoglycerate as substrate after 20 mins in presence of NAD+ by resazurin fluorescence based PSAT1/diaphorase/PSPH coupled enzyme assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 422.52, ALogP 4.62, HBA 3, HBD 1, PSA 31.4, QED 0.73
Compound (SMILES): CCCCN(CCCC)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: DZGCPKSYZZMYTR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 389.59, ALogP 5.3, HBA 4, HBD 0, PSA 37.38, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(OCc3ccccc3)c2)nn1)C(=O)NO
InChIKey: HWJCWGXHJDEXFW-QFIPXVFZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-Leu-pnitroanilide as substrate pretreated for 5 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 466.54, ALogP 2.62, HBA 7, HBD 4, PSA 130.4, QED 0.25
Compound (SMILES): CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2ncccc2o1
InChIKey: PLKUOGQAYYNHLT-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.34, ALogP 2.6, HBA 6, HBD 2, PSA 91.49, QED 0.56
Compound (SMILES): O=C1c2ccnc(Nc3ccc(Cl)c(Cl)c3)c2CCCN1CCCN1CCCCC1
InChIKey: CAYQKSJDIQFNIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 (unknown origin) expressed in CHOK1 cells co-expressing Ga16 assessed as inhibition of CCL2 induced intracellular Ca2+ mobilization preincubated for 10 mins followed by CCL2 addition by fluo-4 AM dye based assay
Measurement: IC50 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 447.41, ALogP 5.4, HBA 4, HBD 1, PSA 48.47, QED 0.64
Compound (SMILES): CN1CCN(NC(=O)CN2C(=O)/C(=C/c3cccc(Cl)c3Cl)SC2=S)CC1
InChIKey: CPKUKRHCUZNVLE-LCYFTJDESA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 445.4, ALogP 2.47, HBA 6, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): C=C(C)[C@H](O)CC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)[C@]1(C(=O)C(C)C)C(=O)C1=C2O[C@@H](C(C)(C)O)C1
InChIKey: PLDKIKPDXFIXLY-RWWUSXOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 25070 nM (pChEMBL 4.599999904632568)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.21
Compound (SMILES): CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)cc1
InChIKey: OFKJUEOXPSJCGU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculovirus expression system assessed as reduction in polypeptide substrate phosphorylation in presence of ATP by ELISA
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 438.54, ALogP 5.08, HBA 5, HBD 1, PSA 90.6, QED 0.36
Compound (SMILES): OC(CNCc1c(OCc2ccccc2)ccc2ccccc12)c1ccccc1
InChIKey: SSIYPAHHMJMQFK-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human N-terminal FLAG-tagged PRMT5 (2 to end)/human N-terminal His-tagged MEP50 (2 to end) expressed in HEK293 cells using biotinylated H4 derived peptide as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by liquid scintillation counting
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 383.49, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.44
Compound (SMILES): Cl.O=C1/C(=C/c2ccncc2)Cc2c(O)cccc21
InChIKey: AUPMLNSSRNBLAM-YGCVIUNWSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 237.26, ALogP 2.61, HBA 3, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
InChIKey: PAOIFRPAIJVWIK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human ALR2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 398.64, ALogP 3.5, HBA 3, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): CN(C)CCCNC1CS(=O)(=O)c2cc(NC(=O)c3cc([N+](=O)[O-])c(Sc4c(Cl)cncc4Cl)s3)ccc21
InChIKey: PGSAUOKKOFRICY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.57, ALogP 5.13, HBA 10, HBD 2, PSA 134.54, QED 0.18
Compound (SMILES): Cc1ccccc1CN1CCc2sccc2C1
InChIKey: MQZTYXPSOUASNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as (S)-mephenytoin 4'-hydroxylation after 4 to 40 mins in presence of NADPH by LCMS analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 243.38, ALogP 3.61, HBA 2, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: MFXVNPUAZXWGLT-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 419.46, ALogP 3.68, HBA 4, HBD 1, PSA 75.87, QED 0.68
Compound (SMILES): C[C@]12CC[C@H](C(F)F)C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: UXJLMBOKOQNNEP-DQRQSMIGSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y210
Assay: Inhibition of human TRPC6 expressed in HEK293 cells assessed as decrease in intracellular calcium level after 24 hrs by Fluo-4 dye-based FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.52, ALogP 4.19, HBA 4, HBD 1, PSA 62.28, QED 0.82
Compound (SMILES): O=C(Nc1ccc(F)c(Cl)c1)C1CCN(c2ccccn2)CC1
InChIKey: VBPGTMFJKAXUKU-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg'Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 333.79, ALogP 3.73, HBA 3, HBD 1, PSA 45.23, QED 0.93
Compound (SMILES): O=C(N[C@H]1CCCC[C@@H]1O)C1Cc2ccccc2N(Cc2ccc(-n3cccn3)cc2)C1
InChIKey: VXOUBYZFEWVLOA-XIAJTGEISA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells assessed as potentiation of acetylcholine-induced calcium mobilization
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 430.55, ALogP 3.47, HBA 5, HBD 2, PSA 70.39, QED 0.65
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: SUQKTZWJFCQSKP-UHFFFAOYSA-N
Target: Superoxide dismutase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DCQ3
Assay: Inhibition of Trypanosoma cruzi MHOM/Pe/2011/Arequipa DTU 5 epimastigotes Fe-SOD by UV-Visible spectrophotometric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 342.41, ALogP 3.23, HBA 4, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@]2(CC=C(C)C)C(=O)C3=C(O[C@@H](C(C)(C)O)[C@@H]3O)[C@@]1(C(=O)C(C)C)C2=O
InChIKey: ANPNJITWNOVMBT-LKIGATPKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured every 30 secs for 1 hr by Ellman's method
Measurement: IC50 = 12550 nM (pChEMBL 4.900000095367432)
Descriptors: MW 568.8, ALogP 6.61, HBA 6, HBD 2, PSA 100.9, QED 0.23
Compound (SMILES): Cc1cncn1CCCNC(=S)Nc1ccc(C(=O)NC2CCN(CCN)CC2)cc1
InChIKey: BIMFSZJTVKTTJR-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate in presence of pyroglutamyl peptidase by fluorometric assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 443.62, ALogP 1.72, HBA 6, HBD 4, PSA 100.24, QED 0.35
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CCC(C)(C(=O)O)C3)nc2CC2CCCCC2)c2ccccc12
InChIKey: LQIMYRLGJBRBMG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 597.8, ALogP 6.1, HBA 6, HBD 2, PSA 116.67, QED 0.34
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(OC(F)(F)F)cc2)C1)c1cccc2ccccc12.Cl.Cl
InChIKey: LRVRNQDPVOZKKM-UFUZANHXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48442
Assay: Agonist activity at CaSR in rat parathyroid cells assessed as inhibition of PTH (1 to 84 residues) production in presence of Cacl2 by ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 400.44, ALogP 5.67, HBA 3, HBD 1, PSA 24.5, QED 0.6
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)c(F)c3)ccc21
InChIKey: GSUZLBGSUQRQJA-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.56, ALogP 3.76, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): CC1=C(CSC(=S)NCc2ccncc2)C(=O)c2ccccc2C1=O
InChIKey: QPNNGZJANUJMSF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition measured at 30 secs interval for 3 to 6 mins by fluorescent PK-LDH assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 368.48, ALogP 3.59, HBA 5, HBD 1, PSA 59.06, QED 0.83
Compound (SMILES): COc1ccc(C(O)c2cc(O)cc(-c3c(C)noc3C)c2)cc1
InChIKey: VNEXJLVRKPRBMX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3)-R3-pRARE2 cells preincubated for 30 mins followed by H4KAc4 peptide substrate addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 325.36, ALogP 3.75, HBA 5, HBD 2, PSA 75.72, QED 0.76
Compound (SMILES): CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1
InChIKey: CIIVUDIZZJLXCN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 381.48, ALogP 4.11, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4cccc5nc6c(c(N)c45)CCCC6)CC3)c2c1
InChIKey: UDFDEEOQQQUXBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 < 0.14 nM (pChEMBL 9.854000091552734)
Descriptors: MW 511.67, ALogP 5.11, HBA 6, HBD 2, PSA 87.48, QED 0.26
Compound (SMILES): C=C(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N
InChIKey: CHRDNOPFEBRTKL-ZDUSSCGKSA-N
Target: Cathepsin L (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6DMN0
Assay: Inhibition of Toxoplasma gondii cathepsin L using Z-L-R-AMC as substrate preincubated for 5 mins followed by substrate addition measured over 5 mins by spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 289.31, ALogP 1.53, HBA 3, HBD 2, PSA 81.99, QED 0.62
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(F)c4)c3c2)n1
InChIKey: OXTPERZFYREBFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.45, ALogP 4.4, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(n2)CN(c2cnn(C)c2)C3=O)cnc1OC
InChIKey: DAXGYBHUXPFBIX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate after 15 mins in presence of [33P-ATP] by liquid scintillation counting method
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 351.37, ALogP 2.05, HBA 7, HBD 0, PSA 82.37, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)[C@@H](C)OP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: JVXYASQZZSNBNY-AFDDGZHISA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of FITC-GPMQSpTPLNG-OH binding to Plk1 PBD (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 75.27 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1736.62
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(F)c(COc2ccc(Cl)c(Cl)c2)cc1F
InChIKey: RQIRAWYTRPXHHW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells incubated for 3 to 5 mins at -125 mV holding potential by electrophysiology assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 410.23, ALogP 3.54, HBA 4, HBD 1, PSA 72.47, QED 0.82
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)C2C(C)C)cc1
InChIKey: IYCZOMGTSUJAMH-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor expressed in C6-BU-1 cells assessed as inhibition of calcium flux after 1 hr by Fluo-3AM dye based FLIPR assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.47, ALogP 3.94, HBA 6, HBD 1, PSA 93.14, QED 0.54
Compound (SMILES): O=C1c2ccc(F)cc2CN1C1CCNCC1
InChIKey: AQASNZKDWKVWMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Binding affinity to ATP-binding site of ERK2 (unknown origin) by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 234.27, ALogP 1.53, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NC3CCS(=O)(=O)CC3)nc2CC2CC2)c2ccccc12)C(F)(F)F
InChIKey: FMKRUXVKAZQWTL-HNNXBMFYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to recombinant human RORgamma LBD (237 to 497 residues) expressed in Escherichia coli BL21 (DE3) GOLD by 1,8-ANS dye-based thermofluor assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.72, ALogP 4.45, HBA 7, HBD 2, PSA 122.3, QED 0.39
Compound (SMILES): COc1ccc(/C=C(\S)C(=O)O)cc1
InChIKey: AMARKEGDFSBLFC-TWGQIWQCSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacillus cereus
UniProt: P04190
Assay: Inhibition of recombinant Bacillus cereus BC2 expressed in Escherichia coli BL21 (DE3) cells using FC4-FC5 as substrate by fluorescence-based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 210.25, ALogP 2.05, HBA 3, HBD 2, PSA 46.53, QED 0.59
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(N)=O)cc2)n1
InChIKey: DLBMFLKYVCPNBQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8C078
Assay: Inhibition of CAMKK2 in mouse N39 cells assessed as decrease in AMPKalpha phosphorylation at T172 preincubated for 80 mins followed by inomycin addition by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.35, ALogP 2.99, HBA 5, HBD 2, PSA 90.13, QED 0.75
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(NS(C)(=O)=O)cc2)CC1
InChIKey: JDNXTENWAHFUDA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at recombinant human TRPV1 expressed in CHOK1 cells assessed as reduction in capsaicin-induced Ca2+ flux after 15 mins by fluo-4-based FLIPR assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 498.57, ALogP 4.13, HBA 5, HBD 2, PSA 91.4, QED 0.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F
InChIKey: GUIFBJIASWBSOJ-DZUOILHNSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of human 20S constitutive proteasome beta-2 using Bz-VGR-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 647.81, ALogP 2.4, HBA 7, HBD 5, PSA 176.56, QED 0.13
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c3ccc(-c4cncc(N5CCNCC5)n4)cc23)cc1
InChIKey: JNOYDDQBVMUSBF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.44, ALogP 4.72, HBA 4, HBD 2, PSA 56.84, QED 0.5
Compound (SMILES): CCn1ncc2c1CCC(Nc1nc3c(-c4cnccc4OC)cccn3n1)C2
InChIKey: ZPVUQEALFZYDMU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells expressing human wild type APP assessed as inhibition of amyloid beta 42 production after 22 hrs by electrochemiluminescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.46, ALogP 2.99, HBA 8, HBD 1, PSA 82.16, QED 0.57
Compound (SMILES): O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3cccc(Cl)c3)cc2)C1
InChIKey: ARJINKAOWIHWIP-QGZVFWFLSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 447.97, ALogP 4.39, HBA 3, HBD 0, PSA 52.98, QED 0.68
Compound (SMILES): COCCN(CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc2c(c1)OCO2)[C@H]1CCOC1
InChIKey: AUIADSCWIJBESG-DOEKTCAHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-GlnAsn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition measured for 10 mins by FRET method
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 605.75, ALogP 1.89, HBA 9, HBD 2, PSA 126.87, QED 0.3
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(N)c6c(nc5c4)CCCC6)CC3)c2c1
InChIKey: HWDQXPMNXUIVDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in HEK293 cells after 60 mins by Eu-cAMP solution based ultra LANCE assay
Measurement: EC50 = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 478.64, ALogP 5.19, HBA 5, HBD 2, PSA 84.97, QED 0.37
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cc(C2=CCNCC2)c2ccc3ncccc3c21
InChIKey: KNWZMARKGOYNBO-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 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.93, ALogP 4.46, HBA 5, HBD 1, PSA 63.99, QED 0.53
Compound (SMILES): CN(C)C(=O)c1cc(C2CCCN2c2cc(F)cc(F)c2)c2nc(N3CCOCC3)cnc2c1
InChIKey: PNYSVXYTVOTZHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Binding affinity to wild-type human PIK3Calpha (R108 to N1068 residues) expressed in mammalian expression system by KINOMEScan assay
Measurement: Kd = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 467.52, ALogP 3.79, HBA 6, HBD 0, PSA 61.8, QED 0.58
Compound (SMILES): COc1ccc(Nc2ccnc(N3CCC(NC(=O)c4ccc(F)cc4)CC3)n2)cc1
InChIKey: BGAUVGOVXXKMHB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human CDK2/cyclin E after 40 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 421.48, ALogP 3.77, HBA 6, HBD 2, PSA 79.38, QED 0.63
Compound (SMILES): CC(=O)c1c(OCCCCN2CCOCC2)ccc2c(C)cc(=O)oc12
InChIKey: NYMWTSCHGRASHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.42, ALogP 2.8, HBA 6, HBD 0, PSA 68.98, QED 0.43
Compound (SMILES): O=C(NO)c1cccc2c1CCN(c1nc3ccccc3[nH]1)CC2
InChIKey: ZLVLSTLRFFQNOK-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length recombinant human HDAC11 expressed in baculoviral expression system using FAM-RHKK as substrate by electrophoretic mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.37, ALogP 2.29, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): CC(C)c1cc(NC2CCCC2)nnc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: LECRBYSRJCPAOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells assessed as induction of calcium mobilization by fluo-4 AM dye-based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.55, ALogP 4.51, HBA 4, HBD 2, PSA 66.91, QED 0.79
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccccc1)(C3)C2
InChIKey: PRYZXDXVEKNWTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in baculovirus expression system using CMNPC as substrate preincubated for 5 mins followed by substrate addition measured for 10 mins by fluorescent based assay
Measurement: IC50 = 1224 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.5, ALogP 4.72, HBA 1, HBD 2, PSA 24.06, QED 0.77
Compound (SMILES): O=C1C[C@H]2O[C@@H](CCc3ccccc3)C3=C(C(=O)C=CC3=O)[C@H]2O1
InChIKey: ALXJHNYHJQEHBV-KHYOSLBOSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs in presence of NH2-Gly3 nucleophile by SDS-PAGE method
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 324.33, ALogP 1.71, HBA 5, HBD 0, PSA 69.67, QED 0.63
Compound (SMILES): Cc1[nH]nc2c1C(c1c(Cl)cccc1[N+](=O)[O-])c1c(nc3c(c1N)CCCC3)O2
InChIKey: BBBBEZWTLXJLBZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition measured every 5 mins for 15 mins by spectrophotometric method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 411.85, ALogP 4.42, HBA 6, HBD 2, PSA 119.96, QED 0.37
Compound (SMILES): COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CNC[C@H](C(=O)N3CCOCC3)C2)nnn1-c1ccccc1
InChIKey: SEGBKNMSWABOBA-VWNXMTODSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using angiotensinogen as substrate pretreated for 10 mins followed by substrate addition measured after 30 mins in absence of human serum albumin by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.68, ALogP 2.17, HBA 8, HBD 1, PSA 101.82, QED 0.45
Compound (SMILES): Cn1ncc2cc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CCN(C(=O)C5CC5)CC4)cc3)ccc21
InChIKey: UUOYALCZCRXMAS-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human full length FASN using [3H]-acetyl-CoA/malonyl-CoA as substrate after 60 mins in presence of NADPH by scintillation proximity assay
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 481.6, ALogP 4.01, HBA 5, HBD 0, PSA 70.8, QED 0.55
Compound (SMILES): c1ccc2c(OCCCCCCN3CCCCCC3)cccc2c1
InChIKey: OHMYYCVFTVDPTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length human H3 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 69.3 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.5, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): c1ccc2c(c1)N=C(c1cc3ccccc3o1)CC(c1cccc3ccccc13)S2
InChIKey: OENQVUWFZUAMDV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 15 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 405.52, ALogP 7.94, HBA 3, HBD 0, PSA 25.5, QED 0.3