lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2cccc(OC(F)(F)F)c2)CC1
InChIKey: OZJYXLGSSHFMNP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 9326 nM (pChEMBL 5.03000020980835)
Descriptors: MW 391.39, ALogP 4.07, HBA 4, HBD 1, PSA 50.26, QED 0.73
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nn2)CC1
InChIKey: KRQUXKAEWMBCJV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 1671.1 nM (pChEMBL 5.78000020980835)
Descriptors: MW 506.61, ALogP 4.94, HBA 8, HBD 1, PSA 75, QED 0.38
Compound (SMILES): O=S(=O)(Oc1ccccc1)C1CC2OC1C(c1ccc(/C=C/c3ccccc3)cc1)=C2c1ccc(O)cc1
InChIKey: VAXQVIZAUTUSJT-VAWYXSNFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 167.48 nM (pChEMBL 6.78000020980835)
Descriptors: MW 522.62, ALogP 6.42, HBA 5, HBD 1, PSA 72.83, QED 0.22
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4CN(c5ccc(Cl)cc5)C[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIKey: DBVFSHBFXJDAAN-QFZGVMIISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Induction of nuclear translocation of human recombinant ProLabel-tagged glucocorticoid receptor expressed in CHO-K1 cells after 3 hrs by luminescence method
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 532.03, ALogP 4.25, HBA 5, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(=O)O)ccc1N1CCCC1
InChIKey: RGGNOUISHNFNHZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 6.08, HBA 4, HBD 2, PSA 87.07, QED 0.43
Compound (SMILES): C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1
InChIKey: ZZRSMBNBPDQDKI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 6958 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.47, ALogP 4.43, HBA 4, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1
InChIKey: WRONAJQPZWDYAR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.48, ALogP 2.01, HBA 8, HBD 2, PSA 114.43, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCc2ccccc21
InChIKey: ARUHNGYBTHMQAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 422.29, ALogP 4.08, HBA 6, HBD 2, PSA 89.85, QED 0.51
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3cccc(F)c3)[C@@H]1CC2
InChIKey: ZZNMULOFGCUNEW-VFJHMURJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 77400 nM (pChEMBL 4.110000133514404)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5(CN6CC(F)(F)C6)COC5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: MXADERYFGPHZFP-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 900.43, ALogP 6.92, HBA 10, HBD 2, PSA 128.36, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NQWWXDNNFGCNQQ-PUBCBCPYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1534.81
Compound (SMILES): C=C1CCCN(S(C)(=O)=O)c2cc3oc(-c4ccc(F)cc4)c(C(=O)NC)c3cc21
InChIKey: QXWHEAJZJNMBAH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.49, ALogP 4.17, HBA 4, HBD 1, PSA 79.62, QED 0.68
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1CC1CCCCC1)C(C)C
InChIKey: FNDMXKNPADTRQS-ABMZEFHLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 886.2, ALogP 4.99, HBA 9, HBD 5, PSA 200.86, QED 0.13
Compound (SMILES): O=C([C@@H]1CSCN1Cc1cc(C2CC2)ccc1Cl)N1CCN(C2CC2)c2ccccc21
InChIKey: CGWKETQXTZJHHX-DEOSSOPVSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 454.04, ALogP 5.11, HBA 4, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1OCc1oc(-c2cccc(OC)c2)nc1C
InChIKey: WCDXOQLDSYHFNS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at CMV-fused VDR (unknown origin) expressed in HEK293T cells assessed as reduction in 24-hydroxylase promoter mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 353.37, ALogP 4.02, HBA 6, HBD 0, PSA 70.79, QED 0.62
Compound (SMILES): CN1CCN(c2ccc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccc(F)c3)nc2)CC1
InChIKey: DUDGJCLIJOMHFB-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 503.59, ALogP 2.55, HBA 10, HBD 1, PSA 87.47, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(SNC3CC(C)CCC3C(C)C)nnc2-c2ccc(C)cc2)cc1
InChIKey: XMAGIMLIRKXFHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP,55-940 from recombinant human CB2 receptor expressed in HEK293 EBNA cell membranes after 90 mins by microbeta scintillation counting method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 445.68, ALogP 7.48, HBA 4, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2cccc(F)c2)c(-c2ccccc2)c1Br
InChIKey: DTSACWGHSIJGNU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 548.33, ALogP 6.31, HBA 4, HBD 1, PSA 56.15, QED 0.28
Compound (SMILES): COC(=O)N1CCCOc2cc3cc(ccc3cc2OC)[C@]2(OC)C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)C[C@H]3C3CC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OCC1
InChIKey: GOWPHUBXGVKBFH-VJWLJVAUSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 841.98, ALogP 3.18, HBA 12, HBD 3, PSA 208.21, QED 0.35
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccc(Cl)s3)cc21
InChIKey: QRWURIWWBKIGEH-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-1-(azetidin-1-yl)-2-(6-(4-fluoro-3-methylphenyl)-1H-pyrrolo[3,2-b]pyridin-1-yl)ethanone from rat adult cortex GluN2B receptor measured after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 319.82, ALogP 3.51, HBA 4, HBD 0, PSA 38.13, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CC(=O)NC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)NCC(N)=O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC1=O
InChIKey: POLJNYIJVUVTCT-NPTFYBNASA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Binding affinity to IDE E111Q mutant (unknown origin) using N-terminal FITC-labeled compound after 2 hrs in absence of light at 298 K by fluorescence polarization assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1890.16
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(c4ccc(F)cc4)C3)c(N)c2c1C
InChIKey: BALHCUKTUUNTSK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 356.43, ALogP 3.27, HBA 5, HBD 1, PSA 72.11, QED 0.76
Compound (SMILES): O=C1Nc2ccccc2C12CCN(CCN1CCN(c3cccc(Cl)c3)CC1)C2
InChIKey: FOUPEVPTFDMMLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting analysis
Measurement: Ki = 2687 nM (pChEMBL 5.570000171661377)
Descriptors: MW 410.95, ALogP 3.06, HBA 4, HBD 1, PSA 38.82, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@H](Cc5ccccc5)C(=O)Nc5cccc(OC)c5)c(C(C)C)cc4CC[C@@H]23)c1
InChIKey: YMQILEPZVWXOOS-FPXNKKITSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 885.14, ALogP 8.73, HBA 7, HBD 4, PSA 151.93, QED 0.08
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)CC2)CC1
InChIKey: QYPYPGAQNSLSMG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 445.52, ALogP 1.83, HBA 6, HBD 0, PSA 97.61, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cccc(Cl)c2)CC1
InChIKey: JJMCGARPVHHMKL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using FS3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 466.86, ALogP 4.01, HBA 4, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): COc1cc(Nc2nccc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)n2)cc(OC)c1OC
InChIKey: CEKJVVSYRQPBIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using FITC-labeled Blk/Lyntide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.64, ALogP 6.77, HBA 7, HBD 2, PSA 94.6, QED 0.26
Compound (SMILES): Cc1nc(C)c(COc2ccc(/C=C/C(=O)NCCCNc3c4c(nc5ccccc35)CCCC4)cc2)nc1C
InChIKey: IHRNMPJNIJVEKQ-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 205.1 nM (pChEMBL 6.690000057220459)
Descriptors: MW 535.69, ALogP 6.04, HBA 6, HBD 2, PSA 89.03, QED 0.19
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RQCWCCUAQKMWGM-GJOOVXBSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cc2cccc(OC)c2o1
InChIKey: FLCRNHXYWYBSPE-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.4, ALogP 1.51, HBA 6, HBD 3, PSA 121.11, QED 0.25
Compound (SMILES): CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C(=O)NNC(=O)c3ccccc3Br)ccc21
InChIKey: KDZRPPOZLQJESQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BCHE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 540.43, ALogP 4.78, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(NC2CN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UYGZJDPPAORFHR-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 967 nM (pChEMBL 6.010000228881836)
Descriptors: MW 510.53, ALogP 1.05, HBA 11, HBD 1, PSA 127.6, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CO
InChIKey: TWWACKYYMCKTMP-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 481.47, ALogP 4.9, HBA 5, HBD 2, PSA 76.38, QED 0.38
Compound (SMILES): Cc1cn(CN2CCN(CCc3ccccc3)CC2)c2ccccc12
InChIKey: AEYSRYMQRKDECJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 180 mins by scintillation counting method
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.48, ALogP 3.77, HBA 3, HBD 0, PSA 11.41, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1
InChIKey: JSFGGWBJZGWYEV-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(O[C@@H](C)C(F)(F)F)c(C(=O)N2Cc3cn(-c4ccccc4)nc3C2)c1
InChIKey: YDEWBMPAQSXMRD-INIZCTEOSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1c expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 507.53, ALogP 4.54, HBA 6, HBD 0, PSA 81.5, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]5CCCN5C1=O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N4)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: HWCVTYJVEWESOJ-XREWKEJESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 2892.33
Compound (SMILES): C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1
InChIKey: DACJEJDIMJTGSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 361.44, ALogP 4.09, HBA 4, HBD 0, PSA 42.68, QED 0.33
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5ccccc5s4)nc(N4CCOCC4)nc32)c1
InChIKey: HQGZDKFZXRWVSI-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 461.53, ALogP 4.01, HBA 9, HBD 1, PSA 80.99, QED 0.42
Compound (SMILES): Fc1cccc(-c2noc3c2CCNCC3)c1
InChIKey: ZTTZUFKHTFZPNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 232.26, ALogP 2.17, HBA 3, HBD 1, PSA 38.06, QED 0.82
Compound (SMILES): CNc1ncc2c(-c3ccc(N4CCNCC4)cc3)nn(Cc3cn(Cc4ccccc4)nn3)c2n1
InChIKey: UYWDDAKIGJTMMG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of wild-type human partial length RET (E713 to D1014 residues) expressed in bacterial expression system using poly [Glu, Try] 4:1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.58, ALogP 2.63, HBA 10, HBD 2, PSA 101.61, QED 0.37
Compound (SMILES): CC[C@](C)(NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@](C)(CC)NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: RYNMKLXXCXVVSR-JCIVFVLUSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1833.18
Compound (SMILES): Oc1ccccc1C1=N[C@@H]2CCC[C@@H]2S1
InChIKey: NPXMBXRWSICWRV-KOLCDFICSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from human 5-HT1B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 2.81, HBA 3, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): COc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: POJLMBBTCFAYLE-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 285.35, ALogP 1.9, HBA 5, HBD 0, PSA 39.52, QED 0.8
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4ccc(C)cc4)ccc3o2)cc1OC
InChIKey: CEJJHALSAPDYER-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in Prostaglandin production by enzyme immunoassay
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.42, ALogP 5.07, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)CCc4ccccc4)cc3)ccc2n1
InChIKey: NTPMHEPJBYJWRX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 185.4 nM (pChEMBL 6.730000019073486)
Descriptors: MW 440.55, ALogP 3.7, HBA 6, HBD 4, PSA 118.95, QED 0.32
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2[N+](=O)[O-])n1
InChIKey: NVGNQWINCGJSAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 470.92, ALogP 4.33, HBA 9, HBD 1, PSA 105.89, QED 0.4
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3c(c2)c(-c2ccccc2C)c[s+]3[O-])cc1
InChIKey: GRLHIHJTSFGYPR-DAJKIOHCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 480.59, ALogP 5.98, HBA 5, HBD 1, PSA 86.75, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc(CNc2ccnc3oc4ccc([N+](=O)[O-])cc4c23)c1
InChIKey: YOLJVFDRUKWAAL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of recombinant human GST-tagged IGF1R expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate after 60 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: Ki = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.32, ALogP 4.41, HBA 7, HBD 1, PSA 124.34, QED 0.41
Compound (SMILES): CCc1nn2c(C)cc(C)nc2c1Cc1ccc(CCCC2(O)CCN(C(C)C)CC2)cc1
InChIKey: LTOUJPZHCMXJQW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from recombinant human ERG expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 448.66, ALogP 5.06, HBA 5, HBD 1, PSA 53.66, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: FDOGELGBCYXXNJ-ZVOIZXPYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at GFP10/beta-arrestin1-Rluc2 fused human NTS1 expressed in CHO-K1 cell membranes assessed as beta-arrestin1 recruitment after 20 mins by BRET assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 785, ALogP 0.59, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(OC(F)(F)F)cc3)cc2[nH]1)C(C)C
InChIKey: CSEJJKLTDIYEFX-CTSHUCBISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.276 nM (pChEMBL 9.5600004196167)
Descriptors: MW 916.02, ALogP 8.51, HBA 10, HBD 4, PSA 187.11, QED 0.09
Compound (SMILES): COc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: FUZTXRGOTFTDEX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86VZ5
Assay: Inhibition of human SMS1 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 347.37, ALogP 4.55, HBA 6, HBD 1, PSA 69.41, QED 0.55
Compound (SMILES): O=C(c1cnc2c(F)cc(F)cc2c1N1CCC2(CC1)OCCO2)N1CCN(C(=O)C2CC2)CC1
InChIKey: WAVFWLVVUQDRJS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.52, ALogP 2.55, HBA 6, HBD 0, PSA 75.21, QED 0.66
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3ccccc31)C2
InChIKey: FINZRTUQZUBKBD-ODAJSGAPSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 473.56, ALogP 4.74, HBA 7, HBD 1, PSA 93.26, QED 0.42
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1OCc1nc(C)c(C)nc1C
InChIKey: CDHYKNOGLCUYMN-CCEZHUSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 581.72, ALogP 5.67, HBA 8, HBD 2, PSA 107.49, QED 0.17
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
InChIKey: DTTJKLNXNZAVSM-RNHBAAACSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 412.52, ALogP 2.91, HBA 7, HBD 2, PSA 107.85, QED 0.68
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(OC)CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCCCCCCCc1cc3cc2ccc3cc1OC)C(=O)NS(=O)(=O)C1CC1
InChIKey: PBPWQAQNGLEABM-ZRNVCZGZSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1a H77 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 766.96, ALogP 4.61, HBA 9, HBD 3, PSA 169.44, QED 0.33
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: HQNKORJDDYUHBN-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.14, ALogP 5.13, HBA 5, HBD 3, PSA 90.9, QED 0.32
Compound (SMILES): CN(C)c1ccc(CC(=O)Nc2ccn(Cc3ccc(F)c(F)c3)n2)cn1
InChIKey: PNAQMBCCITXUCG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.39, ALogP 2.85, HBA 5, HBD 1, PSA 63.05, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(NC3CCCCC3)nc2N(C)C1=O
InChIKey: FCMKRDBRBZALAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: Inhibition of GCK (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 538.57, ALogP 6.38, HBA 5, HBD 2, PSA 90.46, QED 0.39
Compound (SMILES): CC(C)N1CCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: ZJMBNXJFFNAENX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 387.43, ALogP 3.58, HBA 3, HBD 1, PSA 48.71, QED 0.73
Compound (SMILES): CCOc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
InChIKey: AKTTZWGLDIDSGC-KRWDZBQOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as decrease in histone H3 citrulination incubated for 3 hrs in presence of ionomycin/CaCl2 by SDS-PAGE analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 480.54, ALogP 3, HBA 6, HBD 4, PSA 121.13, QED 0.2
Compound (SMILES): COc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: KBLOYTAOLCDZTH-CZIWCDLHSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.42, ALogP 5.11, HBA 4, HBD 2, PSA 68.82, QED 0.68
Compound (SMILES): CC1(C#N)CCN(c2c(C(=O)N3CCC(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1
InChIKey: NBVMDUQUKXRIBS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 458.56, ALogP 3.15, HBA 6, HBD 0, PSA 94.37, QED 0.7
Compound (SMILES): CC(c1ccc(Br)cc1F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LYQFYKNKUAECRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 418.31, ALogP 4.63, HBA 3, HBD 1, PSA 41.03, QED 0.67
Compound (SMILES): COc1cc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3CCC(C)C)cc(OC)c1
InChIKey: OCPYGBRBLVZLJX-QAQDUYKDSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human N-terminal GST-His6 tagged PDGFRalpha (Q551 to L1089 residues) expressed in Sf9 insect cells using poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 453.59, ALogP 4.32, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: SVGGKNVMJZDGAS-JOCHJYFZSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 518, ALogP 4.65, HBA 6, HBD 2, PSA 104.29, QED 0.39
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cnc(N)nc2)c(N2CCCCCC2)nc1N
InChIKey: SRTYWTZNPXFRQK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 370.42, ALogP 0.1, HBA 9, HBD 5, PSA 185.81, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2Cc3cn(-c4ccccc4F)nc3C2)c1
InChIKey: QTCZENNLHAHFPC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 455.51, ALogP 3.36, HBA 6, HBD 0, PSA 81.5, QED 0.57
Compound (SMILES): O=C(CCCCCc1ccc(O)cc1)N1CCOC1=O
InChIKey: DHWUVTVUAVGPBO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 277.32, ALogP 2.47, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1ccccc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: UKLTZJOSILQMMD-LLJONPSNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1912.32
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: PDIAXGFHNNJICX-DCBOVOJGSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human neuropeptide Y2 receptor expressed in CHO cell membranes incubated for 60 mins by TopCount based method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1751.12
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(C=O)=C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: VXZTXFXSMDRRRU-QROXQBBHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.73, ALogP 7.58, HBA 4, HBD 1, PSA 63.6, QED 0.24
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OCC(CO)N3S(C)(=O)=O
InChIKey: JOVIWIQLADFGSH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 462.5, ALogP 2.82, HBA 6, HBD 2, PSA 109.08, QED 0.62
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1
InChIKey: CEBMEQPREMCWOL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.45, ALogP 3.56, HBA 8, HBD 2, PSA 96.78, QED 0.4
Compound (SMILES): O=C(Oc1ccc2c(c1OC(=O)c1ccccc1)C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: LPSMBZPPQXBDRL-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of HIV1 reverse transcriptase polymerase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 448.43, ALogP 4.9, HBA 6, HBD 0, PSA 86.74, QED 0.29
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-CQSZACIVSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4ccccc4C#N)ccc3o2)cc1
InChIKey: HZAUECBRVKKZSI-HNNXBMFYSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.43, ALogP 4.78, HBA 6, HBD 1, PSA 97.38, QED 0.49
Compound (SMILES): Cn1nc(C(=O)NCc2ccccc2OCC(F)(F)F)c(C(F)F)c1-c1ccccc1
InChIKey: LMXBXUWYKUDWME-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.38, ALogP 4.9, HBA 4, HBD 1, PSA 56.15, QED 0.53
Compound (SMILES): CNC(=O)c1cccc(OCCCCN2CCN(c3ccc4ccsc4c3)CC2)n1
InChIKey: DSQTVJBLTBTKDX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 424.57, ALogP 3.64, HBA 6, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2C)CC1
InChIKey: DHQOXLRGBCLMFX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1914 nM (pChEMBL 5.71999979019165)
Descriptors: MW 532.64, ALogP 5.04, HBA 8, HBD 1, PSA 75, QED 0.37
Compound (SMILES): O=C1OCc2ccc(-c3ccc(O)cc3)c(C(=O)c3ccc(O)cc3)c21
InChIKey: PXBJKBXSEIJNMT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 40930 nM (pChEMBL 4.389999866485596)
Descriptors: MW 346.34, ALogP 3.67, HBA 5, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccccc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: JERMZHAAAFJEKM-JIJYKOJWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 1063.21
Compound (SMILES): C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
InChIKey: WOMKDMUZNBFXKG-OASPWFOLSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15046
Assay: Inhibition of human KRS expressed in Escherichia coli BL21 using tRNA(Lys) as substrate after 1 hr in presence of L-lysine by AMP-GLO assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.33, ALogP 2.53, HBA 5, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCc3sc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3C2)C1
InChIKey: KIJURYLQTWDWNG-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 951.62, ALogP 9.13, HBA 11, HBD 2, PSA 125.12, QED 0.11
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c[nH]c4ccc(F)cc34)c12
InChIKey: NNMBACIOOKWMKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 427.44, ALogP 5.68, HBA 5, HBD 2, PSA 92.62, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2ccnc2)c(Cl)cc1Cl
InChIKey: VMDQSCJPYHQIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 1 (3 to 261 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1268 nM (pChEMBL 5.900000095367432)
Descriptors: MW 334.18, ALogP 1.72, HBA 5, HBD 1, PSA 95.05, QED 0.86
Compound (SMILES): CCOC(=O)COc1ccc(-c2nc3cc(NC(=O)[C@H](C)Oc4cccc(Cl)c4Cl)ccc3o2)cc1
InChIKey: KFLIHMBVUXGPQE-HNNXBMFYSA-N
Target: GMP reductase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2T1
Assay: Inhibition of human GMPR2 using GMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 529.38, ALogP 6.15, HBA 7, HBD 1, PSA 99.89, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@]1(C)CCC/C=C/CCC[C@](C)(NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)COCCOCCOCCN)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: OJDSYNHRLXRHTB-ZFUKXJEBSA-N
Target: cAMP-dependent protein kinase type II-alpha regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P13861
Assay: Binding affinity to recombinant human full length PKA-R2alpha expressed in Escherichia coli BL21 DE3-RIL cells assessed as reduction in interaction with AKAP by fluorescence polarization analysis
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 2040.61
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccc(C)cc2)cc1
InChIKey: ZMLMIYLWIHXHKO-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 463.99, ALogP 5.8, HBA 6, HBD 0, PSA 57.01, QED 0.24