lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)n1cnc2c(N3CCNCC3)nccc21
InChIKey: MMZBVOVVPMVDQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Neutral antagonist activity at 5HT6R (unknown origin) expressed in 1321N1 cells co-expressing CAMYEL assessed as inhibition of WAY181187-induced cAMP accumulation by BRET assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 377.86, ALogP 1.73, HBA 7, HBD 1, PSA 80.12, QED 0.75
Compound (SMILES): O=c1ccc(CN2CCN([C@H]3CC[C@@](O)(c4cccc(C(F)(F)F)c4)CC3)CC2)c[nH]1
InChIKey: HGNRFWCPFKHVCH-AQYVVDRMSA-N
Target: Transient receptor potential cation channel subfamily V member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQA5
Assay: Inhibition of human TRPV5 expressed in HEK293 cells assessed as reduction in Cd2+ influx by calcium-5 fluorescence dye-based FLIPR assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.49, ALogP 3.34, HBA 4, HBD 2, PSA 59.57, QED 0.77
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(OCC4CC4)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F
InChIKey: LGZXSNHHPHHMRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 651.1, ALogP 6.22, HBA 10, HBD 2, PSA 140.98, QED 0.1
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)cc1
InChIKey: XGJMAGUPJCMKQV-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90-beta (unknown origin) expressed in Escherichia coli BL21 by SPR assay
Measurement: Kd = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 321.42, ALogP 4.3, HBA 4, HBD 0, PSA 39.94, QED 0.72
Compound (SMILES): COc1cc(N2CCN(C(=O)CCCc3cccc4ncccc34)CC2)ccn1
InChIKey: BVLMFBXHZIMJQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.49, ALogP 3.31, HBA 5, HBD 0, PSA 58.56, QED 0.65
Compound (SMILES): Cc1c(/N=C/c2cn(C(=O)c3ccccc3)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIKey: XURGLESUGRETAB-OGLMXYFKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 434.5, ALogP 4.88, HBA 6, HBD 0, PSA 61.29, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(C(N)=O)cc4n3)C2)cc1
InChIKey: OBHIERMOPIJJOL-LJQANCHMSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 444.5, ALogP 2.57, HBA 6, HBD 3, PSA 130.31, QED 0.5
Compound (SMILES): O=C(Nc1noc2ccccc12)N1C[C@H]2CN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C[C@H]2C1
InChIKey: UBWIBAPMMSCILA-BGYRXZFFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH1 incubated for 60 mins
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 488.98, ALogP 5.87, HBA 5, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(Cl)cc2)[C@@H](C)C1
InChIKey: ZAVSMABHFLBCSH-WMLDXEAASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN(CCN(C)C)S(C)(=O)=O)c(C=O)nc32)ncc1C#N
InChIKey: ITNZAPINLBLEPR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as reduction in cell viability incubated for 2 days by cell proliferation assay
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 559.65, ALogP 1.49, HBA 10, HBD 1, PSA 158.06, QED 0.3
Compound (SMILES): NC(=O)c1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: OODAUUFBIANTSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.9, ALogP 3.19, HBA 4, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): Br.N=C(N)SCc1ccc(CN2C(=O)C(=O)c3cc(Cl)cc(Cl)c32)cc1
InChIKey: SMIDTBQDRSQNBM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P05091
Assay: Inhibition of ALDH2 (unknown origin) assessed as NADH formation using acetaldehyde as substrate
Measurement: IC50 = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 394.28, ALogP 3.85, HBA 4, HBD 2, PSA 87.25, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(C(=O)N4CCOCC4)cc3)CC2)cc1
InChIKey: NALIOKLWLFSTCV-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 520.67, ALogP 3.07, HBA 6, HBD 3, PSA 94.14, QED 0.33
Compound (SMILES): C[C@@H]1CCNC[C@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: YGVSSBPHNLLAHU-BDJLRTHQSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 375.4, ALogP 4.05, HBA 4, HBD 3, PSA 65.63, QED 0.65
Compound (SMILES): COc1ccc(Nc2cc(-c3ccco3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: HSRZYXKJFZIDIO-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 382.42, ALogP 5.69, HBA 4, HBD 2, PSA 67.26, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc([C@H]3C[C@@H]3NCC3CCN(CCCc4ccc(C(=O)NO)cc4)CC3)cc2)cn1
InChIKey: RHYDLZPXYPVUIP-IZLXSDGUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 (unknown origin) using RHKKAc as substrate by fluorescence method
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 487.65, ALogP 4, HBA 6, HBD 3, PSA 82.42, QED 0.3
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccncc3)ccn2)ccn1
InChIKey: KHEIUPOYODWFKT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 428.5, ALogP 4.83, HBA 8, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN=C2
InChIKey: TVABXPHWPOLVTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 486, ALogP 4.78, HBA 8, HBD 2, PSA 105.57, QED 0.5
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)CNC1=O
InChIKey: ZQDOELMUWDIGTJ-FBWMHHRESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 8452 nM (pChEMBL 5.070000171661377)
Descriptors: MW 528.7, ALogP 0.92, HBA 8, HBD 4, PSA 142.7, QED 0.24
Compound (SMILES): Cc1cc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)ccc1CC(=O)O
InChIKey: VDGDKXGGTMPHEL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat assessed as inhibition of N-terminal biotinylated co-activator SRC1 recruitment measured after 60 mins by FRET assay
Measurement: IC50 = 995.5 nM (pChEMBL 6)
Descriptors: MW 527.33, ALogP 6.82, HBA 3, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): N#Cc1ccc(NC2=NC(=O)C(c3ccccc3)N2)c(O)c1
InChIKey: ULOZITGKQPTPQD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25024
Assay: Antagonist activity in CXCR1 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.3, ALogP 1.9, HBA 5, HBD 3, PSA 97.51, QED 0.73
Compound (SMILES): COc1ccc2cc(C(=O)NCCc3cc[n+](Cc4ccccc4Cl)cc3)ccc2c1.[Cl-]
InChIKey: JXOWVLWEBWUEGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 431.94, ALogP 4.81, HBA 2, HBD 1, PSA 42.21, QED 0.43
Compound (SMILES): COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1
InChIKey: QIRBYYSKWYYQEJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 120 mins by RapidFire LC-MS analysis
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 520.68, ALogP 5.78, HBA 9, HBD 1, PSA 94.52, QED 0.28
Compound (SMILES): O=S(=O)(C(F)F)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: RSGKCQRAGDMSDT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 489.6 nM (pChEMBL 6.309999942779541)
Descriptors: MW 527.32, ALogP 2.9, HBA 8, HBD 3, PSA 132.95, QED 0.22
Compound (SMILES): COc1ccc2cc(C(=O)Nc3cc[n+](Cc4ccccc4C)cc3)ccc2c1.[Br-]
InChIKey: CETFFQOSAZVLDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured every minute for 10 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 383.47, ALogP 4.74, HBA 2, HBD 1, PSA 42.21, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(CC(=O)NC)c3)ncn2)c1
InChIKey: HEWMSBRCTLVBIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 377.41, ALogP 1.95, HBA 7, HBD 3, PSA 113.83, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2)c1=O
InChIKey: AWSYHXQOARJYBV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha in human PBMC assessed as increase in LPS-induced ATF2 phosphorylation stimulated with LPS for 35 mins followed by compound treatment measured after 1 hr in presence of ATP by Western blot analysis
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 402.5, ALogP 3.78, HBA 5, HBD 2, PSA 76.02, QED 0.66
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccncn2)c1OC
InChIKey: FFLGDUUTRSHVAM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in IFN-alpha stimulated human Kit225 T cells by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): Cl.NCCCNC(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1
InChIKey: XKYCTSHCXRBBDN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 363.4, ALogP 3, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Nc1cc(N2C(=O)c3cccnc3Oc3cc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: VQVRSCPORIUCDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 540.89, ALogP 6.46, HBA 6, HBD 3, PSA 122.47, QED 0.27
Compound (SMILES): CC(C)[C@H]1NC(=O)C[C@H]2/C=C/CCSSC[C@@H](NC1=O)C(=O)N[C@@H](C)C(=O)NCC(=O)O2
InChIKey: KBZNWUYWTVLQMZ-KCYGMNOSSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in 293T cells using Ac-KGLGK(Ac)-MCA as substrate incubated for 30 mins in presence of 0.1 mM DTT by fluorescence plate reader assay
Measurement: IC50 = 1022 nM (pChEMBL 5.989999771118164)
Descriptors: MW 486.62, ALogP -0.11, HBA 8, HBD 4, PSA 142.7, QED 0.23
Compound (SMILES): CN1CCc2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccc2C1
InChIKey: LZKASKVJGDNERL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 398.47, ALogP 3.27, HBA 6, HBD 1, PSA 75.94, QED 0.57
Compound (SMILES): Cc1ncc(NC(=O)c2n[nH]c3ccc(-c4cnn(C5CCN(C)CC5)c4)cc23)s1
InChIKey: BZLRPYNIXCSEQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and used to prepare compound source plates. Serial dilution (1:3, 11-point dose-response curves from 10 M to 0.0003 M) and compound transfer was performed using the ECHO 550 (Labcyte, Sunnyvale, Calif.) into 1536-well black-walled round bottom plates (Corning).The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte assay kit according to manufacturer's instructions (Life Technologiesa Division of Thermo-Fisher). This is a non-radioactive assay using fluorescence resonance energy transfer (FRET) between coumarin and fluorescein to detect kinase activity which is represented as ratio of coumarin emission/fluorescein emission.Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions.After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 421.53, ALogP 3.71, HBA 7, HBD 2, PSA 91.73, QED 0.52
Compound (SMILES): CC(NC(=O)Cn1nc2ccccn2c1=O)c1ccc(OC(F)F)cc1
InChIKey: XTBGWWQTPDUIBH-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 362.34, ALogP 1.97, HBA 6, HBD 1, PSA 77.63, QED 0.73
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(F)c4[nH]c(C(=O)O)cc34)ccc(F)c2[nH]1
InChIKey: MTIAPCLICCACEO-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 371.3, ALogP 4.07, HBA 3, HBD 5, PSA 118.21, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1
InChIKey: MXCWYLRFOQOZOR-PZGSVQSZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: In Vitro Assay: Tango CXCR7-bla U2OS cells are detached from culture dishes with 0.05% trypsin-EDTA and collected in growing medium (McCoy's 5A 90% (v/v), dialyzed FCS 10% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), 1 mM sodium pyruvate, P/S 1% (v/v) 50 μg/ml Hygromycin, 100 μg/ml Geneticin, 200 μg/ml Zeocin), spinned down and resuspended in assay medium (McCoy's 5A 90% (v/v), dialyzed FCS 1% (v/v), 0.1 mM NEAA, 25 mM HEPES (pH7.3), P/S 1% (v/v)). 10′000 cells per well (in 30 μl) are seeded in a 384 well plate (black-walled, clear bottom). The plate is incubated at 37° C./5% CO2 for 24 hours. Test compounds are dissolved to 10 mM in DMSO and serially diluted in DMSO to 500× of the final concentration for dose response curves. Compounds are then diluted 1:100 in assay medium to 5× of the final concentration. 10 μl/well of diluted compounds are added to the assay plate and incubated for 15 minutes at 37° C. Thereafter CXCL12/SDF1-α is diluted in assay medium to 5× of the final concentration (its EC80 value for receptor activation) and 10 μl/well are added to the assay plate. The agonist leads to activation of the receptor and therefore to b-arrestin recruitment. Compounds acting as antagonists reduce this activation. The plate is incubated for 22 hrs at 37° C. 10 μl/well of detection reagent (LiveBLAzer-FRET BIG (CCF4-AM) substrate) is transferred to the assay plate and the plate is incubated for 2 hours at room temperature protected from light. Fluorescent counts are determined (Scan1: Ex 409/20 nm, Em 460/30 nm, Scan 2: Ex 409/20 nm, Em 530/30 nm).
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 537.61, ALogP 4.65, HBA 6, HBD 2, PSA 100.36, QED 0.46
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: ILSWQXHGSLGPKO-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293 cells co-expressing Galpha(i1)-RlucII(91) assessed as induction of dissociation of Galpha(i1) from G-beta-gamma subunits incubated for 5 mins by BRET assay
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 1212.46
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)C[C@H]2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: PBDSUCKUKNOMFW-FVGYRXGTSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to alpha5beta1 isolated from human K562 cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 263.25, ALogP 0.16, HBA 4, HBD 3, PSA 112.73, QED 0.53
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccoc1
InChIKey: UNVPHVSVVHLLKD-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by alpha-screen assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 557.66, ALogP 4.01, HBA 11, HBD 2, PSA 126.47, QED 0.33
Compound (SMILES): C[C@H](NCc1ccc(OCCCCN2CCN(c3cccc4c3ccn4Cc3cccc(Cl)c3)CC2)cc1)C(N)=O
InChIKey: FYXSJSKGVQRAKU-VWLOTQADSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorimetric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 574.17, ALogP 5.29, HBA 6, HBD 2, PSA 75.76, QED 0.21
Compound (SMILES): COc1ccc(-c2c(N)nc3ccccn23)cc1
InChIKey: MNCYUOVVWYBEPH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.59, HBA 4, HBD 1, PSA 52.55, QED 0.75
Compound (SMILES): Nc1ncc(-c2ccc(C3(c4nn[nH]n4)CCCC3)cc2)cc1-c1ccc(Cl)cc1
InChIKey: KQBUVBWQFHWPMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 416.92, ALogP 5.02, HBA 5, HBD 2, PSA 93.37, QED 0.49
Compound (SMILES): N#Cc1ccc(Nc2nccc(C(O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIKey: LRGUYOVPBIAHKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 437.89, ALogP 5.37, HBA 6, HBD 2, PSA 105.62, QED 0.43
Compound (SMILES): CCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: DKCFGEFANJOESL-MIRNQTQTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in CHO-K1 cells assessed as inhibition of [3H]-norepinephrine reuptake measured after 45 mins by Microscintillation counting analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 345.27, ALogP 3.19, HBA 3, HBD 2, PSA 50.36, QED 0.86
Compound (SMILES): O=C(NC[C@H](O)C(F)(F)F)[C@@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: DWYVFCXUUIEWOX-IWLVTHKOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: General RORgamma Gal4 Reporter Assay: Inverse agonist activity of potential ligands to RORγ was measured by inhibition of luminescence in a Gal4-luciferase reporter assay in Jurkat cells.Jurkat cells stably over-expressing the RORγ receptor, Jurkat pEx/Gal/hRORγ CLBD/HYG pG5luc/blast, were plated at a concentration of 10,000 cells/well in a 384-well solid white cell culture plate (Perkin Elmer #6007899) in assay buffer RPMI 1640 (Gibco 11875-085 1L) containing 0.1% BSA, 100×HEPES (Gibco 15360-080), 100 mM sodium pyruvate (Gibco 11360-040), 50 mg/mL Hygromycin B (Invitrogen 10687-010) and 10 mg/mL blasticidin (Invitrogen R210-01). 100 nL of test compound in a 3-fold serial dilution, with final concentrations ranging from 40 μM to 0.67 nM, were added to the cells which were then incubated overnight.The following day, cells were lysed with 10 μL of Steady-Glo Luciferase Assay System (Promega Cat. No. EZ550), and analyzed immediately. IC50 values were determined. The IC50 value is defined as the concentration of test compound needed to reduce luciferase activity by 50% and is calculated using the four parameter logistic equation to fit the normalized data.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 653.51, ALogP 5.8, HBA 4, HBD 2, PSA 83.47, QED 0.31
Compound (SMILES): COc1cccc(C(CNC(=O)c2c(C)c(-c3ccccc3)nc3ccc(Br)cc23)CC(=O)O)c1
InChIKey: PRZURRGRIUGCGH-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 533.42, ALogP 5.97, HBA 4, HBD 2, PSA 88.52, QED 0.29
Compound (SMILES): COc1c(-c2ccccc2)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: BFDZRCPILIJRMN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 400.43, ALogP 3.84, HBA 5, HBD 2, PSA 80.56, QED 0.39
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6cccs6)nccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: PYTFXBCBOPJOIW-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 478.54, ALogP 5.04, HBA 7, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): CCCCCn1nc(C(=O)NCc2ccc(Cl)cc2)cc1C(C)(C)C
InChIKey: PQSWTIPUHFHWKA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.92, ALogP 4.95, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CN(Cc1c(-c2cc(F)cc(F)c2)cnc2ncn(-c3cccc(O)c3)c(=O)c12)C[C@@H]1CCCN1
InChIKey: SIRAZJNLGWZIIK-IBGZPJMESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.52, ALogP 3.62, HBA 7, HBD 2, PSA 83.28, QED 0.44
Compound (SMILES): N#CC1(NC(=O)[C@H](CS(=O)(=O)N2CCN(c3ccccn3)CC2)NC(=O)Cc2cccs2)CC1
InChIKey: OGPQNXBUXVLCOW-SFHVURJKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.62, ALogP 0.49, HBA 8, HBD 2, PSA 135.5, QED 0.51
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(Br)cccc12
InChIKey: RVWHBLSSCKUHRD-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 440.27, ALogP 4.57, HBA 4, HBD 3, PSA 65.63, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCOCC3)s2)c1
InChIKey: VYQFYUJCEGRLIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.42, ALogP 2.36, HBA 6, HBD 2, PSA 83.56, QED 0.8
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(C)=O)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: OMTIDGMIDKHWTJ-UIVGRZTISA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.56, ALogP 4.25, HBA 7, HBD 1, PSA 94.8, QED 0.35
Compound (SMILES): CC(C)Nc1nccc(-c2c(C3CC3)nn3ccccc23)n1
InChIKey: XPSBHTFYQLTERF-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of recombinant human N-terminal GST-tagged PDE10A1 (2 to 789 residues) expressed in baculovirus infected Sf9 cells using cAMP as substrate incubated for 60 mins by luminescence method
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 293.37, ALogP 3.49, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): O=C(CN1CCN(C(=O)c2ccccc2Br)CC1)N1CCN(CCCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: IBVLNQQMODXRCR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]paroxetine from human SERT expressed in human HEK293 cells incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 570.51, ALogP 3.6, HBA 4, HBD 1, PSA 62.89, QED 0.47
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)/C(=C3\Nc4ccccc4\C3=N/O)c3cc(Cl)ccc32)cc1
InChIKey: CBBHPGFCZCWFBW-DYGSTNMMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.88, ALogP 4.02, HBA 6, HBD 4, PSA 114.26, QED 0.2
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1
InChIKey: QIHYGBILEZJTOJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.41, ALogP 4.02, HBA 6, HBD 2, PSA 108.92, QED 0.47
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)CNCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c2)nc1OCC1CC1
InChIKey: WFLNSPBNQAGFFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 620.18, ALogP 5.07, HBA 9, HBD 4, PSA 130.16, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1
InChIKey: FGNNWPMPZZXGBE-WQMHXSCVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 679.78, ALogP 5.43, HBA 8, HBD 4, PSA 157.95, QED 0.09
Compound (SMILES): O=c1cc(OCCCCCn2cc(COn3nnc4ccccc43)nn2)c2ccccc2o1
InChIKey: ZWONZBLCRNGXQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 446.47, ALogP 3.01, HBA 10, HBD 0, PSA 110.09, QED 0.24
Compound (SMILES): Nc1nc(-c2ccc(NCC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: BTVYPZGQTDTPGE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-NECA from human A2A receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.56, ALogP 2.07, HBA 10, HBD 3, PSA 167.47, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JHLDGEVEPFCIIL-GSOVCQGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1115.33
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCNC(=O)CCC(=O)N2CCN([C@H]3CC[C@@H](Nc4ncnn5ccc(C(C)C)c45)CC3)CC2)C(C)(C)C)cc1
InChIKey: PDSUGWAIWCZKFS-SRCMZFQMSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human full-length His-tagged IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate measured after 240 mins by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 982.31, ALogP 5.81, HBA 13, HBD 5, PSA 206.5, QED 0.07
Compound (SMILES): O=c1cc(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)oc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIKey: QDGFZDSHMCVZQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 730.95, ALogP 7.12, HBA 9, HBD 1, PSA 81.86, QED 0.1
Compound (SMILES): CCc1ccccc1NC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12
InChIKey: NLIRQESQQWHUMD-IRXNFWJZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP using pNPP as substrate measured after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.51, ALogP -0.2, HBA 9, HBD 6, PSA 157.94, QED 0.29
Compound (SMILES): c1cnc2[nH]c(-c3n[nH]c4ccc(-c5cncc(CN6CCCCC6)c5)cc34)cc2c1
InChIKey: SNNBNDOFWCOULH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.51, ALogP 5.15, HBA 4, HBD 2, PSA 73.49, QED 0.43
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)c1cc2c(cn1)N(C(=O)c1cccc(Cl)c1)CCC2
InChIKey: JVROLNVHOHZDJN-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 binding to human ERG expressed in HEK293 cells incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.36, ALogP 5.47, HBA 3, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)CC1(NC(=O)C(C2CC2)n2cc(CC3CCCCC3)nn2)CCCCC1)C(N)=O
InChIKey: XVZGZFBJLVCZEO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TCPTP (1 to 317 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 765.98, ALogP 2.95, HBA 10, HBD 5, PSA 219.63, QED 0.16
Compound (SMILES): O[C@@H]1CCNC[C@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FMEOFRARSQOEBI-HUUCEWRRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.82, ALogP 2.41, HBA 5, HBD 4, PSA 85.86, QED 0.59
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1
InChIKey: NMLSMKNXYWXSKI-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 491.68, ALogP 4.02, HBA 8, HBD 1, PSA 91.57, QED 0.44
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1NC(=O)c1ccc(NC(=O)COCC(=O)NCCCCCNC(=O)COc2ccc(-c3cccc(COc4cc5c(c(C)c4C)C(=O)C(C4CCCC4)C5)c3)cc2C(=O)[O-])cc1Cl.[Na+]
InChIKey: DROPZJHGDMUHCL-UHFFFAOYSA-M
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells coexpressing GIRK assessed as thallium influx in presence of EC20 glutamate by CODA-RET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 1107.66
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2ccc(Cl)c(Cl)c2)=N\O)c2nonc12
InChIKey: WCOUINKDHZKJEO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in IFN-gamma-induced human MDA-MB-231 cells assessed as N-formylkynurenine formation using L-tryptophan as substrate pretreated for 4 hrs followed substrate addition measured after 5 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 382.16, ALogP 3.88, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): CC(C)Cc1ccnc2c1CC[C@@H]1CNCCN21
InChIKey: FFLMKLHRNAKIDD-CYBMUJFWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 245.37, ALogP 2, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CCN1CC2(CCN(CCc3ccc(F)cc3F)CC2)O[C@H](C)C1=O
InChIKey: VXCBGIQXMBAMIY-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): O=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1Cc1ccc(F)cc1
InChIKey: DWAZSYSEJWDRPE-UUROJUAVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as IL-17 production by ELISA
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 736.63, ALogP 6.61, HBA 4, HBD 0, PSA 74.76, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: OONOAMLSSZODNO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human A673 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 594.67, ALogP 4.92, HBA 7, HBD 2, PSA 128.17, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)c1c(NC(=S)Nc2ccccc2)sc2c1CCCC2
InChIKey: YORRHQVVRUIWKP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in U2OS cells cotransfected with beta-arrestin/TEV protease fusion protein and beta-lactamase assessed as inhibition of CXCL8-induced beta arrestin2 recruitment preincubated for 30 mins followed by CXCL8 stimulation and measured after 5 hrs by FRET based fluorescence/Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 5.39, HBA 4, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3-c3ccccc3)ccn2)ccn1
InChIKey: QJHVUWWRZDHUHH-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of TGF-beta type 1 receptor in mouse NIH3T3 cells expressing Luc-Smad 2/3 measured after 24 hrs incubation by cell based Bright-Glo Luciferase assay
Measurement: IC50 = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.51, ALogP 5.44, HBA 7, HBD 2, PSA 85.09, QED 0.41
Compound (SMILES): O=[N+]([O-])CC(c1ccc(N2CCCC2)cc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: UAMPBBFLQQDCHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production preincubated for 30 mins followed by CP55940 addition and measured after 60 mins by Hit-hunter assay
Measurement: EC50 = 618 nM (pChEMBL 6.210000038146973)
Descriptors: MW 411.51, ALogP 5.84, HBA 3, HBD 1, PSA 62.17, QED 0.32
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCC2CC2)ccc2c1CCO2
InChIKey: AJMUJJINXBRVEL-STEACBGWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 259.35, ALogP 2.47, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5c4c(=O)c(-c4ccc(F)cc4)cn5CC(=O)c4ccccc4)cc3F)c2cc1OC
InChIKey: BKNPJACPMWNJDM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 kinase domain (unknown origin)
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 671.66, ALogP 7.72, HBA 10, HBD 1, PSA 117.46, QED 0.15
Compound (SMILES): Clc1cnc(N[C@H]2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIKey: PMUBYPSZTKVHAW-KRWDZBQOSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incubated for 35 mins
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.86, ALogP 3.78, HBA 4, HBD 2, PSA 56.84, QED 0.75
Compound (SMILES): O=C(/C=C/c1ccc(OCCCCN2CCCCC2)cc1)c1c(O)cc(OCCCCN2CCCCC2)cc1O
InChIKey: XBDYTEFXMPXJIS-DTQAZKPQSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE by Ellman's method
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 550.74, ALogP 6.28, HBA 7, HBD 2, PSA 82.47, QED 0.15
Compound (SMILES): CS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: XCQCRRGZNKPGOU-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.5, ALogP 2.15, HBA 7, HBD 3, PSA 164.97, QED 0.34
Compound (SMILES): CN1CCN(CCOc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC1
InChIKey: ZXPDVXGQVNCQJM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in etoposide-stimulated KAP1 phosphorylation incubated for 1 hr by ICW assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 519.67, ALogP 3.83, HBA 8, HBD 0, PSA 58.39, QED 0.38
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)c(S(=O)(=O)O)c1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NCBMGAJLEFPYNK-DATVRVMLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I-Tyr9]-U-II from human U-IIR expressed in HEK293-A cells incubated for 30 mins by gamma counting based competition radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 978.12, ALogP -1.2, HBA 13, HBD 14, PSA 389.9, QED 0.02
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(C(C)(C)C)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: FOWDUJNRROUCDB-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of HSP90-beta (unknown origin) expressed in Escherichia coli BL21 assessed as reduction in ATPase activity in presence of PEP, NADH and ATP by pyruvate kinase/lactic dehydrogenase based coupled enzyme assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.42, ALogP 4.21, HBA 6, HBD 0, PSA 83.08, QED 0.5
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCOCc1cn(-c2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: NQJDLURKQPSDCR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 1 min followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 624.73, ALogP 4.52, HBA 11, HBD 2, PSA 146.04, QED 0.2
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cccc(-c4ccc(C(=O)O)cc4)c3)CC1)O2
InChIKey: DIYPGBZVFSBDIM-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl coA as substrate incubated for 1 hr by transcreener fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.56, ALogP 4.64, HBA 6, HBD 1, PSA 101.73, QED 0.58
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(NC(=O)c7ccccc7)c6)cc45)cc23)CC1
InChIKey: CYMKTKKILJNYEU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 529.61, ALogP 4.57, HBA 7, HBD 3, PSA 118.72, QED 0.3
Compound (SMILES): NC(=O)C1CCCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)C1
InChIKey: KTKHKHKTWMTSDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by LANCE Ultra assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 612.7, ALogP 2.17, HBA 11, HBD 3, PSA 167.72, QED 0.28