lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: DKFABCPZJXASIY-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 6.41 nM (pChEMBL 8.1899995803833)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): NCc1ccnc(OC2CCCCC2)c1
InChIKey: ULGNIWUOIJPCIG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Human LOXL2 Amine Oxidase Activity Assay: LOXL2 amine oxidase activity is evaluated by measuring Amplex Red fluorescence using 10-20× concentrated conditioned media from CHO cells stably expressing human LOXL2. To assay for amine oxidase activity, 10 μL of the concentrated conditioned media is incubated with 2 μL of test compound in DMSO and 73 μL Assay Buffer (50 mM Borate Buffer, pH8) for 2 h at 37° C. After the 2 h incubation, 5 μl of 10 mM 1,5-Diaminopentane (DAP) diluted in Assay Buffer and 10 μl of Amplex Red Mix (8.5 μl Assay Buffer+0.5 μl of 10 mM Amplex Red+1 μl of 500 U/ml Horseradish Peroxidase) are added and the plate mixed and immediately placed on the FlexStaion for fluorescence measurements. Fluorescence is read in kinetic mode every 2 min for 1 hour at excitation=544 and emission=590. The amine oxidase activity is calculated from the slope of the linear portion of the curve
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 206.29, ALogP 2.25, HBA 3, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): C=CCn1cc(C(=O)N(C)C2CCN(c3cc(-c4cccc(OC)c4)ncn3)CC2)c2cc[nH]c2c1=O
InChIKey: ZKIRTFGYQVXNGL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of recombinant human N-terminal His6-FLAG-tagged BRD9 (unknown origin) expressed in Rosetta2 (DE3) pLysS cells after 60 mins by TR-FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.59, ALogP 3.72, HBA 7, HBD 1, PSA 96.35, QED 0.39
Compound (SMILES): COCCn1cc(NC(=O)c2csc(-c3nncn3C(C)C)n2)cn1
InChIKey: NWXGFDVFXJMUDD-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of recombinant human N-terminal GST-tagged ERBB4 cytoplasmic domain (708 to 993 residues) expressed in baculovirus expression system
Measurement: IC50 > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.43, ALogP 2.08, HBA 9, HBD 1, PSA 99.75, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK mediated SF3B1 activation in human SK-MEL-2 cells assessed as MDM2-pre mRNA exon skipping after 4 hrs by luciferase reporter gene assay relative to control
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2o1
InChIKey: FSLWZIRTOUAUNP-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human D5R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.5, ALogP 3.13, HBA 8, HBD 1, PSA 83.45, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(F)cc2)cc1
InChIKey: UHACPNZILKCXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 442.47, ALogP 2.67, HBA 5, HBD 3, PSA 120.93, QED 0.54
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition Assay: The ability of the nuclear factor-kappa B (NF-kB)-inducing kinase (NIK) to catalyze the hydrolysis of adenosine-5'-triphosphate (ATP) was monitored using the Transcreener ADP (adenosine-5'-diphosphate) assay (BellBrook Labs). Purified NIK (0.2-1 nM) derived from a baculovirus-infected insect cell expression system was incubated with test compounds for 1-3.5 hours in 50 mM 2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid buffer (pH 7.2) containing 10 mM MgCl.sub.2, 2 mM dithiothreitol, 10 uM ATP, 0.01% Triton X-100, 0.1% gamma-globulins from bovine blood, 1% dimethylsulfoxide (DMSO), 12 ug/mL ADP antibody and 4 nM ADP-AlexaFluor.RTM. 633 tracer. Reactions were quenched by the addition of 20 mM 2,2',2'',2'''-(ethane-1,2-diyldinitrilo)tetraacetic acid and 0.01% Brij 35. The tracer bound to the antibody was displaced by the ADP generated during the NIK reaction, which causes a decrease in fluorescence polarization that was measured by laser excitation.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: BJAFKWYYDZWFMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate in presence of NADPH
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509.49, ALogP 4.73, HBA 7, HBD 1, PSA 103.43, QED 0.35
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Homo sapiens
UniProt: P06730
Assay: Inhibition of Ser 209 phosphorylation of eIF4E (unknown origin)
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cc(C(=O)O)c4ccn(C)c4c2)C3=O)cc(C)c1Cl
InChIKey: OTFAIFQJDQCNJT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Bak-BH3 binding to Bcl2 (unknown origin) after 1.5 hrs by fluorescence polarization assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): CN(C(=O)Cc1ccc(-c2ccccn2)cc1)c1nc(CO)c(S(N)(=O)=O)s1
InChIKey: RVYWKXXSLPVEMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 418.5, ALogP 1.55, HBA 7, HBD 2, PSA 126.48, QED 0.63
Compound (SMILES): COc1ccc(F)cc1C1CC1CNCc1cccc2ccsc12.Cl
InChIKey: NIJJYXNLDYEJKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 341.45, ALogP 4.94, HBA 3, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cc1cc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)ccn1
InChIKey: QBNPDTYLZZYINV-GCJKJVERSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by flux-based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 392.51, ALogP 3.12, HBA 6, HBD 3, PSA 111.33, QED 0.63
Compound (SMILES): COC1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-VYIIXAMBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)c3ccc(Br)cc3)[C@@H](c3ccc(Cl)cc3)C2)cnn1-c1cccc(C#N)c1
InChIKey: BDGKKHWJYBQRIE-HHHXNRCGSA-N
Target: ATP-dependent RNA helicase DHX29 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z478
Assay: Inhibition of human recombinant full-length FLAG-His-tagged DHX29 RNA dependent ATPase activity expressed in baculovirus infected Sf9 insect cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.89, ALogP 5.81, HBA 5, HBD 0, PSA 82.23, QED 0.3
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells co-expressing Ric-3/NACHO assessed as inhibition of ACh-induced calcium mobilization measured up to 90 secs in presence of PNU-120596 by FLIPR assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: UIVOZBSCHXCGPS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Inhibition of TRPC3 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 691.64, ALogP 8.55, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): CN(Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1)C1CC1
InChIKey: SQVAWPTVROSMDK-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 469.97, ALogP 5.15, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3C(C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-APCZXGEWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: IOGIUPJAOMXLRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9 by kinase-profiling analysis
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: WNZYHVDGZRQQIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 562.72, ALogP 5.13, HBA 9, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-KTIGORNTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1667
Compound (SMILES): CC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PRYVZXFJJBFQRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human muscarinic M3 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: OGSJBMHENPCLPK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 expressed in yeast microsomal membranes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.3, ALogP 2.6, HBA 3, HBD 1, PSA 54.98, QED 0.75
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UUGKUAPXWUSTOD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 4.26, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin D145A/E155A mutant (unknown origin) expressed in Escherichia coli BL21 DE3 incubated for 3 hrs by fluorescence polarization assay
Measurement: Kd = 815.3 nM (pChEMBL 6.090000152587891)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): CC(c1cc2cc(-c3cnn(C)c3)cnc2cc1F)n1nnc2ncc(-c3cnn(CCO)c3)nc21
InChIKey: VLBZFDFQVGAJSP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using FAM-labeled peptide as substrate preincubated for 5 to 10 mins followed by substrate/ATP addition measured after 30 to 60 mins by mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.5, ALogP 2.77, HBA 11, HBD 1, PSA 125.25, QED 0.38
Compound (SMILES): CC(=O)NCC1Cc2ccccc2N(c2ccccc2)C1
InChIKey: AOXKKYWKHVTVPY-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]-Iodomelatonin from human MT2 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 280.37, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): C[C@@H]1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: DUWZDSOVDZWSMF-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate after 15 mins by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.8, ALogP 3.49, HBA 6, HBD 0, PSA 76.8, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1
InChIKey: LHTNFHWDTHQECR-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kB activation-mediated SEAP production after 24 hrs by HTS assay
Measurement: EC50 = 13450 nM (pChEMBL 4.869999885559082)
Descriptors: MW 504.5, ALogP 5.62, HBA 8, HBD 0, PSA 123.2, QED 0.29
Compound (SMILES): NC(=O)c1cccc(NC(=O)/C=C\C(=O)N2CCC(c3ccc(F)cc3)CC2)c1
InChIKey: HIDGSHNRMYFZHS-HJWRWDBZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human His6-tagged PARP5a catalytic domain (1091 to 1325 residues) expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.43, ALogP 2.83, HBA 3, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: NYPHFSVDECEUQK-IRLNSCPWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in low doxycyclin-treated HEK293 cell membranes assessed as increase in cAMP production after 45 mins by HTRF method
Measurement: EC50 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1695.06
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1
InChIKey: AINKQRBPBUTJRM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Mus musculus
UniProt: O35492
Assay: Inhibition of GST tagged recombinant mouse CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 377.84, ALogP 4.75, HBA 5, HBD 2, PSA 71.32, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1sc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)nc1C
InChIKey: HWKUDWWCPNCBAK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of recombinant human Carbonic anhydrase 5B assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 415.54, ALogP 3.23, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): Cc1cc([C@@H]2CN(C(=O)c3ccc(F)c(Br)c3)CC(F)(F)C2)n2ncnc2n1
InChIKey: TTWAYHJJEHLVNR-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 (unknown origin) expressed in Baculovirus infected Sf9 insect cells using fluorescently labeled cGMP as substrate by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.25, ALogP 3.6, HBA 5, HBD 0, PSA 63.39, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3ccccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FHJIFWIXZSYZDF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 3527 nM (pChEMBL 5.449999809265137)
Descriptors: MW 408.51, ALogP 3.44, HBA 6, HBD 3, PSA 85.52, QED 0.47
Compound (SMILES): CN1C2CCC1[C@@H](c1cc(-c3ccccc3)no1)[C@@H](OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: XOVAXDRXQONSIA-WKYFEGLOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at wild type human DAT expressed in African green monkey COS7 cells after 5 mins by beta scintillation counting method
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 486.56, ALogP 6.74, HBA 4, HBD 0, PSA 38.5, QED 0.3
Compound (SMILES): CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
InChIKey: QODWZTUPLVMSQR-HZPDHXFCSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64018
Assay: Positive allosteric modulation of mouse GlyRalpha1 expressed in HEK293 cells assessed as potentiation of glycine-induced calcium flux by calcium dye-5 based FLIPR assay
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 383.43, ALogP 2.21, HBA 5, HBD 0, PSA 83.72, QED 0.68
Compound (SMILES): Cc1noc(-c2cccc(CN3CCN(C(=O)c4ccc(C[C@@H]5CC[C@H]([C@H](O)c6ccccc6)N5)cc4)CC3)n2)n1
InChIKey: XIBYXZUPGGMCHX-CVXIRMMQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 8794 nM (pChEMBL 5.059999942779541)
Descriptors: MW 552.68, ALogP 3.79, HBA 8, HBD 2, PSA 107.62, QED 0.34
Compound (SMILES): CCCOc1ccc2c(c1)CCN(C(=O)c1ccc(S(N)(=O)=O)cc1)C2c1ccccc1
InChIKey: LSPWNUFAMRQEQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 450.56, ALogP 3.91, HBA 4, HBD 1, PSA 89.7, QED 0.62
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccccc3)CC2)nc2ccsc12
InChIKey: YPYUJSWPJVIHTQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 483.64, ALogP 6.49, HBA 7, HBD 2, PSA 82.86, QED 0.31
Compound (SMILES): COc1ccccc1CCNCC1CC1c1cc(F)ccc1OC.Cl
InChIKey: ZXYIVQBKEQXPHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.42, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): CN(C)[C@H]1CN(Cc2c(F)cccc2Br)C[C@@H]1c1cn(C)c2ccccc12
InChIKey: ZNFRUVZPVKADAA-VGSWGCGISA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 430.37, ALogP 4.61, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): O=C(O)CC1CCOC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)C1
InChIKey: WQAXDVQHRBGDLA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 474.48, ALogP 4.88, HBA 5, HBD 2, PSA 91.34, QED 0.56
Compound (SMILES): C(=C/CN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21)\CNC1CCOCC1
InChIKey: QPAGOTNPJABYCP-FITNPZAZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 446.64, ALogP 3.8, HBA 5, HBD 2, PSA 49.42, QED 0.6
Compound (SMILES): CC(=O)N1CC[C@H]2CCN(c3ncnc4[nH]ccc34)[C@H]2C1
InChIKey: CUHUENXIIBWWOF-AAEUAGOBSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by microfluidic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 1.4, HBA 4, HBD 1, PSA 65.12, QED 0.86
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(C(N)=O)c3)CC2)nc2ccsc12
InChIKey: DKFABCPZJXASIY-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase F227L/V106A double mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 7.89 nM (pChEMBL 8.100000381469727)
Descriptors: MW 538.68, ALogP 5.81, HBA 8, HBD 2, PSA 117.16, QED 0.27
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(S(F)(F)(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIKey: OADNVJNKRKBCTO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 571.7, ALogP 7.08, HBA 4, HBD 2, PSA 37.54, QED 0.28
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc([N+](=O)[O-])ccc5[nH]4)c3)CC2)CC1
InChIKey: QOGCSASIXKSUDD-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.65, ALogP 4.33, HBA 6, HBD 2, PSA 80.68, QED 0.36
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIKey: MZPWQXQUINTXOH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Biological Assay: To optimize p97 inhibitors, the C-5 trifluoromethylated trifluoromethylated indole 12 was generated as a promising lead structure. In the ADP-Glo assay, it was determined that this compound exhibits a 5.96±1.66 μM IC50 value (Table 1), after which the effect of replacing the CF3 with an SF5-group at the C-5 position as shown for compound 13 was explored. The ADP-Glo assay can be conducted as described in Chou, T.-F.; Bulfer, S. L.; Weihl, C. C.; Li, K.; Lis, L. G.; Walters, M. A.; Schoenen, F. J.; Lin, H. J.; Deshaies, R. J.; Arkin, M. R., Specific inhibition of p97/VCP atpase and kinetic analysis demonstrate interaction between D1 and D2 ATPase domains. J. Mol. Biol. 2014, 426, 2886-2899.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.68, ALogP 4.73, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): COc1ccc2[nH]c(-c3cccc(N4CCC(NCCN5CCN(C(C)C)CC5)CC4)c3)cc2c1
InChIKey: LIEFKOLTZCXUOY-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 475.68, ALogP 4.43, HBA 5, HBD 2, PSA 46.77, QED 0.5
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(OC(F)(F)F)ccc5[nH]4)c3)CC2)CC1
InChIKey: YBERXGMJTATPRG-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of wild type human AAA ATPase p97 expressed in Escherichia coli measured by ADPGlo assay in presence of 100 uM ATP
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 529.65, ALogP 5.32, HBA 5, HBD 2, PSA 46.77, QED 0.41
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
InChIKey: DPBKLIVPNYGQQG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.52, ALogP 3.08, HBA 5, HBD 3, PSA 119.57, QED 0.45
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c1
InChIKey: NKUTZMBFZKWADP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 407.49, ALogP 2.82, HBA 5, HBD 3, PSA 119.57, QED 0.48
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(N)=O
InChIKey: BXFSSYQFFSWQEA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 422.51, ALogP 1.97, HBA 5, HBD 4, PSA 145.59, QED 0.48
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(=O)CO
InChIKey: ZRRMTUAVTCNCOA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 437.52, ALogP 2.05, HBA 6, HBD 4, PSA 139.8, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)c1
InChIKey: JYPJLRKMBGRJDX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 435.55, ALogP 3.64, HBA 5, HBD 3, PSA 119.57, QED 0.43
Compound (SMILES): CCc1c(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)[nH]c(C)c1C(C)=O
InChIKey: MKVQSNKXUKWRMD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.52, ALogP 3.37, HBA 4, HBD 2, PSA 99.34, QED 0.66
Compound (SMILES): CCc1c(C(=O)Nc2cc(S(=O)(=O)NC)ccc2C)[nH]c(C)c1C(C)=O
InChIKey: KAKRVIDRGACTEX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 377.47, ALogP 2.56, HBA 4, HBD 3, PSA 108.13, QED 0.67
Compound (SMILES): CCc1c(C(=O)Nc2cccc(C(=O)N(CC)CC)c2)[nH]c(C)c1C(C)=O
InChIKey: PUALLDLZGMMIHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to partial length human BRD4 bromodomain 1 by isothermal titration calorimetry
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 369.47, ALogP 3.82, HBA 3, HBD 2, PSA 82.27, QED 0.73
Compound (SMILES): O=C(O)CCc1ccc(C#CC2CCCCC2)cc1
InChIKey: PHQFXSGBQKCXTC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 256.34, ALogP 3.64, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): O=C(O)CCc1ccc(C#CC2(O)CCCCC2)cc1
InChIKey: JAYUZLKHMJAGNV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 272.34, ALogP 2.75, HBA 2, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C(O)CCc1ccc(C#CC2=CCCCC2)cc1
InChIKey: WMWBNQBDGYQPEN-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 254.33, ALogP 3.56, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): C=C(C)C#Cc1ccc(CCC(=O)O)cc1
InChIKey: MUQVQFYSCZFIMO-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human C-terminal YFP-tagged FFA4 receptor expressed in HEK293 cells incubated for 5 mins by BRET based beta-arrestin 2 recruitment assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.26, ALogP 2.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(C)=C(C)C#Cc1ccc(CCC(=O)O)cc1
InChIKey: QSYCPHHSWIZVER-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 242.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): C=C(C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: FBUXBMCEXUKNSO-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C/C=C/C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PGTJSAIUYORJJG-NSCUHMNNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C/C=C(\C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ZHOWKHLSVSSENE-QDEBKDIKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 246.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C/C=C(/C)C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: ZHOWKHLSVSSENE-JYOAFUTRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 246.28, ALogP 3.16, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): C/C=C\C#Cc1ccc(CCC(=O)O)c(F)c1
InChIKey: PGTJSAIUYORJJG-IHWYPQMZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 232.25, ALogP 2.77, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C/C(C#Cc1ccc(CCC(=O)O)c(F)c1)=C/CO
InChIKey: JVYDPNBFCZQRAE-FLIBITNWSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human 1321N1 cells measured for 50 intervals of 0.4 secs by calcium mobilization assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 262.28, ALogP 2.13, HBA 2, HBD 2, PSA 57.53, QED 0.82
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
InChIKey: ZBZQIIDMOBLTPZ-MKICQXMISA-N
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to recombinant human MD2 (17 to 160 residues) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance analysis
Measurement: Kd = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 440.5, ALogP 2.68, HBA 6, HBD 2, PSA 95.12, QED 0.41
Compound (SMILES): O=c1[nH]nc(SCc2ccc(-c3ccccc3)cc2)nc1O
InChIKey: MYWKWOQWMGCUSG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 311.37, ALogP 2.83, HBA 5, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): O=c1[nH]nc(SCc2cccc(-c3ccccc3)c2)nc1O
InChIKey: MOAXUNILXBISNH-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 311.37, ALogP 2.83, HBA 5, HBD 2, PSA 78.87, QED 0.72
Compound (SMILES): O=c1[nH]nc(SCC2CCCCC2)nc1O
InChIKey: WQXZICHVQDPIHO-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 241.32, ALogP 1.54, HBA 5, HBD 2, PSA 78.87, QED 0.78
Compound (SMILES): O=c1[nH]nc(SCc2ccc3cc(F)ccc3c2)nc1O
InChIKey: CWFMTQASLODGKK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 303.32, ALogP 2.46, HBA 5, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): O=c1[nH]nc(SCc2noc3ccccc23)nc1O
InChIKey: ICCDALKPRVYMOZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 276.28, ALogP 1.3, HBA 7, HBD 2, PSA 104.9, QED 0.69
Compound (SMILES): O=c1[nH]nc(SCc2ccc3c(c2)OCO3)nc1O
InChIKey: UFEFTWSGJUPIDU-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of recombinant human DAAO assessed as oxidative deamination of D-serine in presence of molecular oxygen and FAD after 20 mins
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 279.28, ALogP 0.89, HBA 7, HBD 2, PSA 97.33, QED 0.81
Compound (SMILES): CCOC(=O)C(CC)Oc1ccc2c(C)cc(=O)oc2c1
InChIKey: IPCRGNPHHNBQCX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against androgen receptor (unknown origin)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.32, ALogP 2.82, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): Cc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)ccc12
InChIKey: LTIOVMWCBSGNPA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against androgen receptor (unknown origin)
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 274.32, ALogP 3.1, HBA 4, HBD 0, PSA 56.51, QED 0.81
Compound (SMILES): Cc1cc(=O)oc2cc(OC(C)C(=O)c3ccccc3)ccc12
InChIKey: PNRWLQBAIFWKKM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against androgen receptor (unknown origin)
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 308.33, ALogP 3.75, HBA 4, HBD 0, PSA 56.51, QED 0.54
Compound (SMILES): O=C(NCc1cc(Cl)ccc1-n1cnnn1)[C@@H]1CC=NN1C(=O)[C@H](O)c1ccc(F)cc1
InChIKey: GMKHQRCPNMGCIX-ZWKOTPCHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.85, ALogP 1.39, HBA 8, HBD 2, PSA 125.6, QED 0.58
Compound (SMILES): CCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: YUHNXUAATAMVKD-PZJWPPBQSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 513.92, ALogP 2.35, HBA 9, HBD 1, PSA 131.67, QED 0.46
Compound (SMILES): CC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: BHJMELKTZVNNOP-VQTJNVASSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 499.89, ALogP 1.96, HBA 9, HBD 1, PSA 131.67, QED 0.49
Compound (SMILES): CCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: HJESERJRGZLQIY-RBBKRZOGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by HPLC analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 527.94, ALogP 2.74, HBA 9, HBD 1, PSA 131.67, QED 0.42
Compound (SMILES): CCCCC(=O)O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1
InChIKey: VWQSLTQANOVCAG-JTHBVZDNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 541.97, ALogP 3.13, HBA 9, HBD 1, PSA 131.67, QED 0.39
Compound (SMILES): O=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1
InChIKey: ASJUQSLSTRJAEF-BJKOFHAPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 561.96, ALogP 3.26, HBA 9, HBD 1, PSA 131.67, QED 0.33
Compound (SMILES): Cc1c2c(cn1C)-n1c(C)nnc1[C@H](CC(=O)N1CC3(CCS3(=O)=O)C1)N=C2c1ccc(Cl)cc1
InChIKey: MADWBKWOHSERBV-SFHVURJKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr at 22 degC followed by overnight incubation at 4degC by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 513.02, ALogP 2.56, HBA 8, HBD 0, PSA 102.45, QED 0.54
Compound (SMILES): Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1
InChIKey: AGYIAWHWIUZNSD-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 1 hr at 22 degC followed by overnight incubation at 4degC by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.87, ALogP 4.69, HBA 6, HBD 0, PSA 69.63, QED 0.5
Compound (SMILES): Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: QFLGNZXBWIQDLQ-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His/Flag-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.91, ALogP 4.47, HBA 6, HBD 1, PSA 99.3, QED 0.5
Compound (SMILES): COC[C@@H]1C[C@]12N=C(c1ccc(Cl)cc1)c1c(sc(C)c1C)-n1c(C)nnc12
InChIKey: HBGOEDMOBVVGQF-BTYIYWSLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His/Flag-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 20 mins by Alphascreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 412.95, ALogP 4.62, HBA 6, HBD 0, PSA 52.3, QED 0.63
Compound (SMILES): Cc1nnc2ccc3c(cc(-c4cnc[nH]4)n3Cc3cccc(Cl)c3)n12
InChIKey: CAOFFYXVDJRZEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: AlphaScreen Assay: BRD4-BD1 and BRD4-BD2 assays were conducted in white 384-well polystyrene plate in a final volume of 20 μL for BD1 and 40 μL for BD2. Inhibitors were first serially diluted in DMSO and added to the plate wells before the addition of other reaction components. The final concentration of DMSO in the assay was 1.25% (BD1) and 0.83% (BD2). The assays were carried out at room temperature for 75 min. in the assay buffer (50 mM HEPES, pH 7.4, 100 mM NaCl, 0.05% CHAPS, 0.01% BSA), containing 50 nM Biotin-labeled tetra-acetylated histone H4 peptide (H4Ac4), 3.8 nM (BRD4-BD1, BPS Bioscience #31040) or 20 nM (BRD4-BD2, BPS Bioscience #31041). The reaction followed by the addition of 20 μL of assay buffer supplemented with Streptavidin donor beads (PerkinElmer 6760002) and GSH Acceptor beads (PerkinElmer-AL109C) at 4 μg/mL under reduced light. After plate sealing, the plate was incubated in the dark at room temperature for 75 min. before reading on a PHERAstar FS plate reader (BMG Labtech).
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 362.82, ALogP 4.08, HBA 5, HBD 1, PSA 63.8, QED 0.53
Compound (SMILES): Cc1nnc2c(NC(C)C)nc(-c3nc4cnc(N5CCOC[C@@H]5C)cc4n3C(C)CC3CC3)cn12
InChIKey: CFGOTAZMBODAOY-DJNXLDHESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His-tagged BRD4 bromodomain1 (42 to 168 residues) (unknown origin) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.63, ALogP 4.25, HBA 10, HBD 1, PSA 98.29, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(C(F)(F)c3ccccn3)n(CC3CCOCC3)c12
InChIKey: QBPJXDRDBAXSND-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from his-tagged BRD4 bromodomain1 (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 519.55, ALogP 5.83, HBA 8, HBD 0, PSA 88.09, QED 0.28
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]/c(=N\C#N)n([C@H](C)c3ccccn3)c12
InChIKey: PJSVTZAEFUMJQI-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from human his-tagged BRD4 bromodomain1 europium chelate preincubated for 15 mins followed by addition of BD1-ligand/Allophycocyanin acceptor measured after 1 hr by TR-FRET assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 439.48, ALogP 4.18, HBA 8, HBD 1, PSA 117.91, QED 0.42