lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: QMZDJOIREVQQSG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.35, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: PFZFZZIBHZGYGR-JUKHWHIISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 588.73, ALogP 4.85, HBA 9, HBD 3, PSA 125.52, QED 0.23
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1c1ccccc1
InChIKey: HXLCGRTUDBLGNG-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.45, ALogP 4.38, HBA 3, HBD 1, PSA 48.71, QED 0.52
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: QEYUTNWPWKWLIR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 595.14, ALogP 6.76, HBA 6, HBD 2, PSA 85.25, QED 0.17
Compound (SMILES): O=C1CSC(c2ccc(Br)cc2)N1c1n[nH]c(=S)s1
InChIKey: SHTOYDIRPMQICJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.31, ALogP 3.74, HBA 5, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC3CC3)c2)n1
InChIKey: UYVZPPLRRPRUHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged lambda phosphatase pre-treated N-terminal DYKDDDDK tagged and biotinylated BTK unactivated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 537.6, ALogP 4.89, HBA 9, HBD 3, PSA 123.88, QED 0.26
Compound (SMILES): COc1cc(-c2nc(-c3cc(C(C)C)c4c(C)nn(C)c4n3)no2)cc(Cl)n1
InChIKey: PYBOEGZYHNYMBQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from recombinant human S1PR2 expressed in Chem1 cell membranes co-expressing Galpha15 pretreated for 30 mins followed by [32P]S1P addition measured after 60 mins by scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.85, ALogP 4.17, HBA 8, HBD 0, PSA 91.75, QED 0.48
Compound (SMILES): O=C1CCc2cc(OCCCN3CCCCC3)ccc21
InChIKey: WNDDEICOHDPBAN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3R expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.38, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1
InChIKey: REJGYEAFJGXQCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion mutant in human PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: YAQUJRLWZVTGPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1354 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.84, ALogP 3.82, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: YMJZTJARHXMQNO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.49, ALogP 3.66, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): Fc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1
InChIKey: KIQFLLDSKOZNIQ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.34, ALogP 4.68, HBA 5, HBD 1, PSA 60.18, QED 0.57
Compound (SMILES): c1ccc(CCCCN2CCc3ccccc3CC2)cc1
InChIKey: XAGLEFRMTIDVRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 279.43, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: SWXCTAQCNLKXFZ-NKVLIBNSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 20100 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1929.86
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccc(Br)c1
InChIKey: SHDZNKNWMDTZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: XTQSGPQYTSDHNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 550.66, ALogP 5.61, HBA 7, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
InChIKey: LKWFNTOGOLQJTE-HBIASZOZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.522 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1165.27
Compound (SMILES): CN(C)C(=O)c1ccc(OCCCCCC2CCC3(CC2)OCCO3)cc1
InChIKey: QXOQRBIWKPDCSG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 375.51, ALogP 4.26, HBA 4, HBD 0, PSA 48, QED 0.64
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: QYOOSAFQRDIZDQ-VFJHMURJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): Cc1ccccc1-c1n[nH]c2c1CCNCC2
InChIKey: NARDYKVJCXJKLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human PI3K p110alpha/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-DNVFCKCGSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccc(C)cc2)c1
InChIKey: FYWDGTCQYYXZDY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.88, ALogP 4.52, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cl.NCCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: KAIRHJVMQDSVGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.75, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(C(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: ISZDCGLQCDBRMK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced intracellular calcium level preincubated for 2.5 mins followed by capsaicin addition measured for 5 mins by aequorin dye based assay
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 436.52, ALogP 4.89, HBA 3, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): COc1ccc(C(C)C(=O)c2ccc(NCc3ccc(C#N)cc3)cc2OC)cc1OC
InChIKey: RLPLABWTLRGNGG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.5, ALogP 5.18, HBA 6, HBD 1, PSA 80.58, QED 0.47
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1
InChIKey: IEOQZCMTPHDRLT-SAIGFBBZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using CMNPC substrate by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.53, ALogP 6.45, HBA 5, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1/C=C/c1ccco1
InChIKey: WHTFBJRAHGKNHD-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 453.11, ALogP 6.86, HBA 3, HBD 0, PSA 50.52, QED 0.25
Compound (SMILES): CCOCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: ASOQEFMHEBJJIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 388.94, ALogP 4.66, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: RDSCFLMCSMCAAM-UKTHLTGXSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: DTAVPFOKFGJGTE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 2 mins time interval by Ellman's method
Measurement: IC50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 567.09, ALogP 5.98, HBA 6, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): Cc1ccc2cc(-c3ccc(Cl)nn3)c(=O)oc2c1
InChIKey: QGUMISPLYATJLM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN5B1-4 cells using p-tyramine as substrate assessed as reduction in H2O2 production preincubated for 15 mins followed by substrate addition measured after 15 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 272.69, ALogP 3.21, HBA 4, HBD 0, PSA 55.99, QED 0.64
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nnn[nH]2)cc1
InChIKey: OBYHXVBZLQODNI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in RBL1 cells assessed as reduction in LTB4 production using A23187-induced arachidonic acid as substrate preincubated for 2 hrs followed by A23187 addition measured after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.32, ALogP 2.55, HBA 3, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: QGMWRQMGINJKHY-FDHJMSBKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from delta opioid receptor in Wistar rat brain membranes preincubated for 3 hrs measured after 1 hr by scintillation counting method
Measurement: Ki = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 718.21, ALogP 0.48, HBA 7, HBD 10, PSA 257.41, QED 0.06
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cncc3ccccc23)c(N2CCCCCC2)nc1N
InChIKey: FFBCSJBYNWOYNT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 404.48, ALogP 2.28, HBA 7, HBD 4, PSA 146.9, QED 0.39
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: MRHUCFAJTNKMCG-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 650.78, ALogP 4.92, HBA 8, HBD 2, PSA 110.35, QED 0.24
Compound (SMILES): CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CWCJOZHBEBXPGJ-OTGQCDSASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 2.28, HBA 6, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CC3)cc2)c2ccccc2n1
InChIKey: IMIWFJWGOBHRSA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 427.48, ALogP 2.44, HBA 6, HBD 3, PSA 117.62, QED 0.39
Compound (SMILES): CCS(=O)(=O)C1(c2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)CC1
InChIKey: BFOJWDLBRDOUDA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by Alexa633 Tracer-based fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.48, ALogP 2.4, HBA 8, HBD 1, PSA 111.3, QED 0.73
Compound (SMILES): CC[C@H](CC(=O)O)c1cccc(OCc2ccc(-c3cc(OC)ccc3F)c([C@@H]3CCCC3(C)C)c2)c1
InChIKey: HQNJGUFXMPBDBJ-MNNSJKJDSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 (unknown origin) expressed in CHO cells incubated for 2 hrs measured over 20 secs in presence of human serum albumin by aequorin based luminescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 504.64, ALogP 8.34, HBA 3, HBD 1, PSA 55.76, QED 0.3
Compound (SMILES): CCOC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XUNGMDLLWCINPR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 507.51, ALogP 5.05, HBA 6, HBD 0, PSA 74.3, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Cl)cc3)cc2[nH]1)C(C)C
InChIKey: DTFWHLHAFBQXSW-CTSHUCBISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 866.46, ALogP 8.26, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1
InChIKey: WMRLHTZWBGFYLJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.52, ALogP 3.33, HBA 7, HBD 2, PSA 96.61, QED 0.68
Compound (SMILES): c1cnc2c(c1)CCCC2N(Cc1ccncn1)N1CCN(CC2CC2)CC1
InChIKey: IQOSLDBZNGOXDQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 378.52, ALogP 2.69, HBA 6, HBD 0, PSA 48.39, QED 0.77
Compound (SMILES): COC[C@@]1(OC)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3COC(C)(C)O[C@H]3[C@H](O)[C@H]1O)[C@H](O)[C@@H]2C
InChIKey: ZDWYMNDEFQPTDE-ZIOQOEIYSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (unknown origin) assessed as stabilization of protein-protein interaction between 14-3-3zeta and fluorescein-labeled phosphopeptide by measuring Kd of FAM-KRSHpSV-COOH at 40 uM by fluorescence polarization assay (Rvb = 470 +/- 20 nM)
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 566.73, ALogP 3.1, HBA 9, HBD 3, PSA 116.07, QED 0.42
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC
InChIKey: IKIIYQAGWPMYCC-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 435.49, ALogP 4.01, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: AXJFREVNYGYGKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 386.29, ALogP 3.93, HBA 3, HBD 1, PSA 41.03, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3C(=O)O)ccc2N(C)c2ccccc2C(C)(C)C)cc1
InChIKey: UVKMXORYDMPGJX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 507.63, ALogP 8.07, HBA 3, HBD 3, PSA 81.67, QED 0.25
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CCCCC4)cc3)cc2[nH]1)C(C)C
InChIKey: KAEOMUSHBVGCER-WSXNHISWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.178 nM (pChEMBL 9.75)
Descriptors: MW 914.16, ALogP 9.66, HBA 9, HBD 4, PSA 177.88, QED 0.09
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: LFZXHYJFDCRIGT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.12, ALogP 4.75, HBA 5, HBD 0, PSA 70.16, QED 0.55
Compound (SMILES): Cc1cc(Cn2c(N3CCNCC3)nc3c(N4CCC[C@H]4CN)cc(Cl)cc32)cc(C)c1F
InChIKey: CAPZSPOPEHSYOZ-FQEVSTJZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli by fluorescent probe S2 based fluorescence polarization anisotrophy saturation binding assay
Measurement: Kd = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 471.02, ALogP 3.83, HBA 6, HBD 2, PSA 62.35, QED 0.59
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(=O)c4ccccc43)c(Cl)c2)n1
InChIKey: CSUVIYPWZHXAHY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]-AVP from human V1A receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 379.85, ALogP 4.46, HBA 4, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cccs1
InChIKey: ORSLLGYTHQQFFU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 347.4, ALogP 3.64, HBA 6, HBD 1, PSA 72.7, QED 0.61
Compound (SMILES): COC(=O)[C@@]12CN(Cc3ccccc3)C[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChIKey: MWXMXEGVUOYLAE-FCQBLWMMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from human recombinant glucocorticoid receptor expressed in insect cells after 24 hrs by scintillation proximity assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 511.61, ALogP 4.21, HBA 5, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): CCO/N=C1/CN(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1
InChIKey: OCLZLSQIXIRGIB-QGZVFWFLSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 502.96, ALogP 2.63, HBA 6, HBD 3, PSA 129.56, QED 0.45
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4C)c(C(N)=O)cnc3cc2F)cn1
InChIKey: KQYCKJMIYOJHEH-AWEZNQCLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.5, ALogP 3.9, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(OC)c32)C1
InChIKey: LLRUOFRCNQYKAO-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using peptide substrate after 1 hr by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.55, ALogP 5.4, HBA 7, HBD 0, PSA 78.71, QED 0.32
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)C=C(CF)OC(N)=N1
InChIKey: YOCCHFJQUBFRGO-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 409.34, ALogP 3.22, HBA 6, HBD 2, PSA 102.49, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)cc1
InChIKey: VASGUBTWBKZATA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha in human HRE-A549 cells pre-incubated for 1 hr before exposure to hypoxia for 24 hrs by HRE-luciferase reporter gene assay
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 338.4, ALogP 4.31, HBA 4, HBD 0, PSA 44.76, QED 0.76
Compound (SMILES): CS(=O)(=O)N1CCC(n2nc(-c3cnc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: HCYGCZNQTHUBEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human recombinant FLAG-tagged full length ATR expressed in mammalian cell line co-expressing human recombinant cMyc-tagged full length ATRIP
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 412.48, ALogP 1.55, HBA 8, HBD 2, PSA 135.68, QED 0.52
Compound (SMILES): CCCCCCOc1cc(Cl)c2c(CCC(=O)O)c(C(=O)O)[nH]c2c1
InChIKey: ZFPCHYJCZVFAIV-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 367.83, ALogP 4.5, HBA 3, HBD 3, PSA 99.62, QED 0.54
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(Nc1cscn1)c1cc(Cl)c(OC[C@@H]2C(c3ccc(F)cc3)=CCC[C@H]2n2ccnc2)cc1F
InChIKey: JPJYHUFBOPBINE-JENXBZAWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 563.05, ALogP 6.19, HBA 7, HBD 1, PSA 86.11, QED 0.28
Compound (SMILES): C/C(=C\CO)CC/C=C(\C)COc1ccc(C(=O)O)cc1
InChIKey: IRAMYMNKLTZUAE-NCLYQNMFSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.36, ALogP 3.43, HBA 3, HBD 2, PSA 66.76, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(C)c(COc3ccc(S(=O)(=O)CC(=O)O)cc3)s2)c1
InChIKey: DXLRIJJTPATPGA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.51, ALogP 3.86, HBA 6, HBD 1, PSA 93.56, QED 0.63
Compound (SMILES): COc1ccc(-n2nnc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)n2)cc1
InChIKey: QOQJHDUMBJNRJU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 439.4, ALogP 4.61, HBA 6, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CCN(CC)C(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(Cn2ccnc2)c1
InChIKey: MPHWWISKKGXOSG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1,Ile8]-angiotensin-2 from human recombinant AT2 receptor expressed in HEK293 cell membranes after 240 mins by scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 474.65, ALogP 4.6, HBA 6, HBD 1, PSA 84.3, QED 0.49
Compound (SMILES): COc1c(Cl)ccc(CN(CC(=O)NO)Cc2ccc(Cl)c(OC)c2F)c1F
InChIKey: MDVDXOQWISVEMC-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 435.25, ALogP 3.8, HBA 5, HBD 2, PSA 71.03, QED 0.49
Compound (SMILES): O=S(=O)(c1ccccc1)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Cl)cc1
InChIKey: NFEXSLLVKSDLGG-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 using acetyl-C(W8044-Eu)-EVNLDAEFK-QSY7 as substrate measured after 60 mins by time-resolved fluorescence quenching assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.01, ALogP 5.7, HBA 4, HBD 1, PSA 62.54, QED 0.32
Compound (SMILES): C#CCN(C)CCCCOc1ccc2ccc(=O)oc2c1
InChIKey: QYIDTLNEEJCIJR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 3275 nM (pChEMBL 5.489999771118164)
Descriptors: MW 285.34, ALogP 2.52, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1
InChIKey: UCHOYOABTVPSLZ-SFHVURJKSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 519.68, ALogP 3.81, HBA 9, HBD 1, PSA 87.89, QED 0.34
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCCCN)C2)c1
InChIKey: RJCONYSMTQWQBS-KZQYXEPFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 541.71, ALogP 5.14, HBA 5, HBD 3, PSA 104.89, QED 0.3
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2cccc(Cl)c2)[C@@H](O)[C@@H]1F
InChIKey: VURDCARHHXHOJO-DDFXLWFNSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A catalytic domain (580 to 919 residues) expressed in Escherichia coli BL21 (Codonplus) using [3H]cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.25, ALogP 2.53, HBA 8, HBD 2, PSA 108.31, QED 0.6
Compound (SMILES): CCCCn1cnc2c(Nc3cc(OC)cc(OC)c3)nc(N[C@H]3CC[C@H](N)CC3)nc21
InChIKey: RLXAIBAERUVCCV-WKILWMFISA-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 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.56, ALogP 4.07, HBA 9, HBD 3, PSA 112.14, QED 0.46
Compound (SMILES): CC1=C(CC(=O)NCCOc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: SKOXNUJTXFITBK-MFKUBSTISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 554.67, ALogP 4.12, HBA 5, HBD 2, PSA 121.55, QED 0.3
Compound (SMILES): COc1cc(F)c(Nc2nccc(-c3ccc(F)cc3F)n2)cc1C(N)=O
InChIKey: DGVJWXLMYXXGHA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of N-terminal GST-HIS6 fusion protein tagged human full length CDK9 (M1 to F372 residues)/N-terminal GST-HIS6 fusion protein tagged human Cyclin-T1 (M1 to K726 residues) expressed in Sf9 cells at 10 uM using TAMRA-Rbtide substrate and ATP incubated for 1 hr by fluorescent polarization assay
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 374.32, ALogP 3.41, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1
InChIKey: KMEVTHHMQHAIQF-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 356.47, ALogP 4.97, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3ccc(Cl)nc3)nc2c1F
InChIKey: JYIDOOYLGITHSS-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 > 9900 nM (pChEMBL 5.004000186920166)
Descriptors: MW 497.9, ALogP 3.47, HBA 9, HBD 2, PSA 109.67, QED 0.36
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OC1CC2(C1)CN(C)C2
InChIKey: IQRVFHPCSDGBCR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.62, ALogP 4.79, HBA 7, HBD 1, PSA 63, QED 0.55
Compound (SMILES): CCCCCCCCOC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](N)[C@@H]1OCCCCCCCC
InChIKey: DLZZAWDAIZWFCB-WPQJOJLOSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 708.93, ALogP -0.52, HBA 15, HBD 9, PSA 260.61, QED 0.06
Compound (SMILES): CC(C)c1cc2cccc(C(=O)NCC3CCN(CC4CCOCC4)CC3)n2n1
InChIKey: SIACOCBYRXRQGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 398.55, ALogP 3.33, HBA 5, HBD 1, PSA 58.87, QED 0.81
Compound (SMILES): CC(C)(O)CNC(=O)C[C@@H]1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: WKDNXLPZDBZVOG-KRWDZBQOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 586.53, ALogP 3.93, HBA 5, HBD 3, PSA 106.94, QED 0.43
Compound (SMILES): COc1cccc(-n2cc(NC(=O)Cn3ccc4ccccc43)cn2)c1
InChIKey: SJTANXUTJPKBOU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 346.39, ALogP 3.47, HBA 5, HBD 1, PSA 61.08, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)c1
InChIKey: ONBMVXFPPPIHMK-LBPRGKRZSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.51, ALogP 2.73, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(OC2CCC(O)CC2)cc1
InChIKey: MOMMLGXYHLJZRC-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 305.33, ALogP 1.96, HBA 5, HBD 1, PSA 76.07, QED 0.92
Compound (SMILES): Cc1ccn2c(NC3CCCCC3)c(-c3ccc(OCCCN4C(=O)c5ccccc5C4=O)cc3)nc2c1
InChIKey: CPKUUCBGSVSQHH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 508.62, ALogP 6.12, HBA 6, HBD 1, PSA 75.94, QED 0.23
Compound (SMILES): Cc1cc(-c2c(Cl)cncc2OC(F)F)cc2c1NC(=O)C2
InChIKey: HNSMBMPEJNXIBA-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 324.71, ALogP 3.81, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): O=C1C2CCC2C(=O)N1CCc1ccccn1
InChIKey: HYNIFAUYAGTNOW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human full length C-terminal flag/His-tagged NAMPT (1 to 491 residues) expressed in HEK293-6E cells by TR-FRET assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 230.27, ALogP 1.02, HBA 3, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(Cl)ccc1C(F)(F)F)N1CCN(C2CC2)c2ccccc21
InChIKey: MRERQHIEQKJKBV-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 481.97, ALogP 5.25, HBA 4, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)ccc2n1
InChIKey: PLKPPGQZOQNCNE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.39, ALogP 3.28, HBA 5, HBD 1, PSA 71.01, QED 0.73
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: SPPVNYAEVQJRRF-DYTRJAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 577.77, ALogP 7.21, HBA 6, HBD 2, PSA 89.03, QED 0.13
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@H]4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@@]341
InChIKey: CSTWAODTAKMZMG-XADNFDQUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 560.67, ALogP 4.26, HBA 6, HBD 0, PSA 89.29, QED 0.42
Compound (SMILES): Br.Br.O=C1c2cccc3cccc(c23)C(=O)N1CCNCCCCCCNCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: XLENMEFCWOGBEM-UHFFFAOYSA-N
Target: Putative silent information regulator 2 (SINGLE PROTEIN), Leishmania infantum
UniProt: A0A6L0XH39
Assay: Inhibition of N-terminal His6-tagged recombinant Leishmania infantum SIR2RP1 expressed in Escherichia coli in presence of NAD+ by fluorimetric method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 562.67, ALogP 4.62, HBA 6, HBD 2, PSA 98.82, QED 0.18
Compound (SMILES): CCC/C=C1/C(=O)O[C@@H](C)[C@H]1O
InChIKey: WQLMRKLWOQAVAU-MGRRSFKLSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR-gamma in human BMMSC cells assessed as induction of adiponectin production in presence of IDX adipogenic induction medium and measured on day 5 by ELISA
Measurement: EC50 = 25340 nM (pChEMBL 4.599999904632568)
Descriptors: MW 170.21, ALogP 1.02, HBA 3, HBD 1, PSA 46.53, QED 0.5