lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1coc2ccc(Oc3ccncc3C(=O)N3CCN(C4CC4)c4ccccc43)cc12
InChIKey: QPFPWOWOCNYRAG-UHFFFAOYSA-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 CRE-driven luciferase reporter gene activity incubated for 5.5 hrs and measured by Steady Glow reagent based luminescence assay
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 483.52, ALogP 5.43, HBA 7, HBD 0, PSA 85.11, QED 0.34
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3CC(C)C)c[nH]c12
InChIKey: ARJLWPHVYAWCJY-KRWDZBQOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 363.51, ALogP 4.3, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): CC(=O)c1cccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1
InChIKey: ZMUFASQLKKQIJQ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 281.27, ALogP 3.34, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): Cc1c([C@H](C)Nc2nc(N)nc(N)c2C#N)c(-c2ccccc2)c(=O)n2cc(F)ccc12
InChIKey: QUHNSCKGYHQCHA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human MDA-MB-453 cells assessed as reduction in phosphorylation of AKT at 473 measured after 1 hr by alpha screen assay
Measurement: IC50 = 8297 nM (pChEMBL 5.079999923706055)
Descriptors: MW 429.46, ALogP 3.41, HBA 8, HBD 3, PSA 135.12, QED 0.45
Compound (SMILES): O=C1c2ccc(F)cc2C(=O)C1(O)O
InChIKey: FGEXOKDSGCWVPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 196.13, ALogP -0.11, HBA 4, HBD 2, PSA 74.6, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2cc(-c3[nH]c(-c4ccccc4)nc3-c3cccc(OC)c3)ccn2)cc1
InChIKey: BDUQXDRVLISPJC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 569.69, ALogP 5.6, HBA 7, HBD 3, PSA 118.23, QED 0.17
Compound (SMILES): COC(=O)N(C[C@@H]1CCCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIKey: ULAANWZTQNGIRR-LBPRGKRZSA-N
Target: Intermediate conductance calcium-activated potassium channel protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15554
Assay: Inhibition of Kca3.1 in human erythrocytes
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 376.35, ALogP 3.53, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): Clc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: YAMIRMVSSOIZND-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 273.68, ALogP 2.92, HBA 6, HBD 1, PSA 76.73, QED 0.79
Compound (SMILES): CC1=C(C(=O)OCC2CC2)C(c2cccs2)NC(=O)N1
InChIKey: GIXCLZPETHJPHE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 1572 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.36, ALogP 2.33, HBA 4, HBD 2, PSA 67.43, QED 0.84
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(Cl)c(F)c1
InChIKey: LPOPYRZSOJCJLS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 327.7, ALogP 2.84, HBA 5, HBD 0, PSA 64.85, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2cccc(-n3cc(-c4cncn4C)nn3)c2)c1
InChIKey: WKNPTAWZVLVWET-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 374.4, ALogP 2.93, HBA 7, HBD 1, PSA 86.86, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)CSc3nc(-c4ccc(OC)c(OC)c4)c(C#N)c(=O)[nH]3)s2)cc1
InChIKey: KZQXVJIAETXXPM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 17110 nM (pChEMBL 4.769999980926514)
Descriptors: MW 534.62, ALogP 4.74, HBA 10, HBD 1, PSA 127.19, QED 0.18
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cc[nH]n4)cn4nccc34)cn2)C[C@@H](C#N)C1
InChIKey: CCSVAVWZJWQMCI-XVDXERDNSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): N#Cc1cnc(Nc2cc(NCC3CCNCC3)c(-c3ccccc3)cn2)cn1
InChIKey: AVSYVWBDQYOGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 385.48, ALogP 3.57, HBA 7, HBD 3, PSA 98.55, QED 0.6
Compound (SMILES): O=C(O)CNc1nc(N2CCNCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: DBCPHWDQPPSWQP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 46890 nM (pChEMBL 4.329999923706055)
Descriptors: MW 411.49, ALogP 2.45, HBA 7, HBD 4, PSA 106.59, QED 0.49
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(F)c32)cc1
InChIKey: BSVAZFSKDVNHEI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 1054 nM (pChEMBL 5.980000019073486)
Descriptors: MW 390.28
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: VTNHKTAMCRXMDJ-ZKKPMHHGSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1249.5
Compound (SMILES): C=CC(=O)N1CCO[C@H](C(=O)NCCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: JWFHLKYEXFYAEN-FQEVSTJZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 445.48, ALogP 1.34, HBA 7, HBD 2, PSA 117.51, QED 0.43
Compound (SMILES): Cc1nn(-c2ccnc3[nH]c(-c4cccc5c4ccn5C)nc23)cc1CN1CC[C@@H](O)C1
InChIKey: HTWNDSJWDMDEHE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.51, ALogP 3.18, HBA 7, HBD 2, PSA 87.79, QED 0.46
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccc(Br)cc3)cccc2o1)C(=O)N[C@H](C(=O)OC)C(C)C
InChIKey: OAOUZQJEJIJXQQ-PLZPTFKGSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 601.49, ALogP 4.59, HBA 7, HBD 2, PSA 123.94, QED 0.31
Compound (SMILES): COCCOc1cc(NC(=O)N2CCCc3cc(CN4C(=O)CN(C)CC4(C)C)c(C=O)nc32)ncc1C#N
InChIKey: CTLARXIVBWEUOC-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 535.61, ALogP 2.22, HBA 9, HBD 1, PSA 140.99, QED 0.4
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(Cl)c2)[C@@H](C)C1
InChIKey: GHTIJRCKDVYVEF-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 = 28.5 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.94, ALogP 4.04, HBA 4, HBD 3, PSA 73.05, QED 0.59
Compound (SMILES): O=c1ccoc2ccc(OCCN3CCCCC3)cc12
InChIKey: QHEJWPZQXKOWJH-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of (+)-[3H]DTG from sigma 2 receptor in SPRD rat liver membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 273.33, ALogP 2.66, HBA 4, HBD 0, PSA 42.68, QED 0.86
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1F
InChIKey: FALPBHNCTNGUFH-MTCRFPMVSA-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 462.53, ALogP 3.15, HBA 6, HBD 2, PSA 90.46, QED 0.52
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: SWWMWESALNZXAY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 98.32 nM (pChEMBL 7.010000228881836)
Descriptors: MW 536.63, ALogP 0.1, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIKey: KSDLUQFJGQMOIX-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 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3c2)c1
InChIKey: DKSOXYPMAAISQF-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 505.56, ALogP 6.35, HBA 5, HBD 3, PSA 112.24, QED 0.24
Compound (SMILES): C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
InChIKey: IYENMUFKHZZNRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR T790M/L858R mutant expressed in baculovirus insect cell expression system in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 524, ALogP 5.02, HBA 7, HBD 3, PSA 102.49, QED 0.37
Compound (SMILES): COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)SCCC3)cc1F
InChIKey: QDZKLMUDTMBEOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 preincubated for 10 mins followed by cAMP addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 425.49, ALogP 4.7, HBA 6, HBD 2, PSA 84.34, QED 0.59
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1C(C)(C)C
InChIKey: UFLJXMTXUWHXQF-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 295.43, ALogP 2.48, HBA 4, HBD 2, PSA 67.15, QED 0.85
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)cc(F)c1OC
InChIKey: AMLGBGSXVKQKOZ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by kinase assay
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 499.61, ALogP 3.71, HBA 7, HBD 3, PSA 109.58, QED 0.43
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2cccc(Cl)c2)n1
InChIKey: NCWBCPZAWSHVQY-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 62500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 332.77, ALogP 3.02, HBA 6, HBD 0, PSA 82.49, QED 0.79
Compound (SMILES): N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1
InChIKey: UOFQGOWSZWZKPR-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) expressed in in human U2OS cells assessed as reduction in monomethylated p53 levels incubated for 24 hrs by immunofluorescence assay
Measurement: EC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 590.6, ALogP 6.11, HBA 5, HBD 1, PSA 62.61, QED 0.29
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: UCZZPKDXRPXEAF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 8.45 nM (pChEMBL 8.069999694824219)
Descriptors: MW 534.64, ALogP -0.33, HBA 12, HBD 2, PSA 136.49, QED 0.46
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VYFLBBXRHBEKOZ-GFVABUGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1365.61
Compound (SMILES): COc1cc(/C=C/C(=O)c2sc(-c3ccccc3)nc2C)cc(OC)c1OC
InChIKey: LBYQXORIPKEJMJ-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of Ovine COX-2 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 395.48, ALogP 5.04, HBA 6, HBD 0, PSA 57.65, QED 0.41
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(Cl)cc2)n1
InChIKey: ZETKDIGBGDRCMD-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.86, ALogP 2.88, HBA 5, HBD 1, PSA 86.09, QED 0.8
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc([C@H](C)CC(=O)O)cc1NCNc1nc(C(F)(F)F)ns1
InChIKey: XBWKGLPRWBFNKX-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human 6His/FLAG-tagged/Avi/TEV-fused IDO1 expressed in Escherichia coli by absorbance method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 487.59, ALogP 5.74, HBA 7, HBD 3, PSA 90.38, QED 0.33
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)NC1(C#N)CC1
InChIKey: OWKWYVVPOVTWLO-OCCSQVGLSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.37, ALogP 2, HBA 3, HBD 2, PSA 81.99, QED 0.84
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(OCC#CC#CCOc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C
InChIKey: PSMAEGAXHVXJJR-GTAQQLQFSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1047.23
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2ccc3ncccc3c2)ccc1O
InChIKey: FDCRLLFTRZKKFG-WEVVVXLNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine serum BuChE using butyryl thiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 14320 nM (pChEMBL 4.840000152587891)
Descriptors: MW 377.4, ALogP 2.72, HBA 5, HBD 3, PSA 100.55, QED 0.57
Compound (SMILES): CCCCOC(=O)CC1c2c(OC)ccc(OC)c2S(=O)(=O)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIKey: ARPKUBPVDVPNDD-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 in HEK-Blue hNOD2 cells assessed as secreted alkaline phosphatase reporter activity preincubated for 3 hrs followed by stimulated with MDP for 20 hrs by Spectrophotometer method
Measurement: IC50 = 7034 nM (pChEMBL 5.150000095367432)
Descriptors: MW 515.51, ALogP 4.34, HBA 7, HBD 0, PSA 99.21, QED 0.38
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: UVZAZJXQOGNVTD-UHFFFAOYSA-N
Target: Sentrin-specific protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC62
Assay: Inhibition of recombinant human SNEP2 (365 to 589 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 537.6, ALogP 6.57, HBA 6, HBD 2, PSA 110.57, QED 0.16
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCCC(NS(C)(=O)=O)C3)cc2)nc2ccsc12
InChIKey: FHBQDHLSBCARJY-GQCTYLIASA-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 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 461 nM (pChEMBL 6.340000152587891)
Descriptors: MW 574.73, ALogP 5.9, HBA 9, HBD 2, PSA 120.24, QED 0.25
Compound (SMILES): N#C[C@@]1(Cc2ccc(O)cc2)CCc2cc(O)ccc21
InChIKey: PHJKFZHPVVVLIY-KRWDZBQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.31, ALogP 3.05, HBA 3, HBD 2, PSA 64.25, QED 0.88
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C=C/C(=O)N4CCN(C)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PSNIWFGSRBDMFK-XBXARRHUSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end amino acids) using ULight-4E-BP1 as substrate incubated for 1 hr by LANCE Ultra assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 579.63, ALogP 4.17, HBA 7, HBD 1, PSA 104.73, QED 0.33
Compound (SMILES): Nc1nc(N2CCC3(CC2)Cc2ccccc2[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: OSKLARGYVMOWIX-GOSISDBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 454, ALogP 3.68, HBA 8, HBD 3, PSA 119.97, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NC[C@@H]2CNCCO2)cn1
InChIKey: HGYKCQUYMKJVQI-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.44, ALogP 1.29, HBA 10, HBD 3, PSA 125.6, QED 0.57
Compound (SMILES): CCCCCn1nc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1C(C)(C)C
InChIKey: BPPWXNZELNDCBF-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 = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 371.57, ALogP 5.07, HBA 3, HBD 1, PSA 46.92, QED 0.71
Compound (SMILES): CCn1cc2c(F)c(-c3ccc(C(/C=C4\OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)ccc2n1
InChIKey: IORMJYMLFFLDAA-WQRHYEAKSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 expressed in CHO cells assessed as suppression of sulprostone-induced inhibition of forskolin induced cAMP production measured after 30 mins by HTR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 438.46, ALogP 3.76, HBA 6, HBD 2, PSA 106.08, QED 0.57
Compound (SMILES): N#CC1(Cc2ccc(O)c(F)c2)CCc2cc(O)ccc21
InChIKey: LXXPLELBTPYADS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.3, ALogP 3.19, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cnn(C)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: CPSOVVXKKKGDGZ-GVNKFJBHSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 491.04, ALogP 4.79, HBA 6, HBD 1, PSA 65.76, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3nc(NCCN4CCOCC4)nc(N4CCOCC4)n3)CC2)c1
InChIKey: GJJYDZBWLBPIPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) measured after 45 mins by LANCE Ultra assay
Measurement: IC50 = 76.81 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.64, ALogP -0.13, HBA 13, HBD 1, PSA 159.4, QED 0.32
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: BBSDBCCFBLCBIV-ITGUQSILSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of CHK2 (unknown origin) using Biotin-KKKVSRSGLYRSPSMPENLNRPR peptide as substrate incubated for 30 mins in presence of ATP by dissociation-enhanced lanthanide fluorescent immunoassay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.42, ALogP 1.97, HBA 9, HBD 3, PSA 124.85, QED 0.67
Compound (SMILES): Cc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3Cl)c[nH]c12
InChIKey: CEBRSPUCLVLGST-LBPRGKRZSA-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 341.85, ALogP 3.75, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): O=C(NCc1ccc(C(F)C(=O)O)cc1)Nc1cc(Cl)c(-c2ccccc2OC(F)(F)F)c(Cl)c1
InChIKey: VBFFRUPHUCBCTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.29, ALogP 6.98, HBA 3, HBD 3, PSA 87.66, QED 0.29
Compound (SMILES): COc1ccc(-c2ccccc2C2CCN(C[C@@H](O)COc3cnccn3)CC2)cc1
InChIKey: PWHNJQBOEGRUHX-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells assessed as inhibitory constant incubated for 60 mins by radioligand binding assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 419.53, ALogP 3.77, HBA 6, HBD 1, PSA 67.71, QED 0.6
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2c(F)cc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2OC)[nH]1
InChIKey: RUAMBLROXOJUCR-VPUSJEBWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 700.78, ALogP 7.1, HBA 7, HBD 3, PSA 129.31, QED 0.11
Compound (SMILES): O=C(N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(=O)NC1(c2ccccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: DOLXGWIZOQOXAE-UPVQGACJSA-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 -40 mV holding potential by Q-patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.62, ALogP 4.57, HBA 6, HBD 2, PSA 100.36, QED 0.45
Compound (SMILES): Cc1ccc(Nc2nc(/C=C/c3ccccc3)nc3ccccc23)cc1
InChIKey: OKHWBLRPRFHOCI-DTQAZKPQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 337.43, ALogP 5.85, HBA 3, HBD 1, PSA 37.81, QED 0.51
Compound (SMILES): CN1CCCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: OPDWXCIBYSABOS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: 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). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 441.54, ALogP 3.42, HBA 7, HBD 1, PSA 79.18, QED 0.52
Compound (SMILES): O=c1cc(CO)oc(C(Nc2ccccc2)c2ccc(F)cc2)c1O
InChIKey: PGOJJJRTJNEXDS-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of FITC-labeled palmitate tracer binding to N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells preincubated for 10 mins followed by FITC-labeled palmitate tracer addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.34, ALogP 3.18, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4ccccn4)s3)C2)cc1
InChIKey: NBRFXZJIFIXQNC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 479.63, ALogP 4.67, HBA 7, HBD 2, PSA 87.22, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: HUJUUZWPWFHSFM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 cytoplasmic domain (809 to 1153+9 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 = 2237 nM (pChEMBL 5.650000095367432)
Descriptors: MW 320.36, ALogP 2.75, HBA 6, HBD 2, PSA 84.73, QED 0.71
Compound (SMILES): CN1CCN(CCNC(=O)c2cccc(-c3ccc(F)c(C(=O)Nc4c[nH]nc4C(=O)Nc4ccc(F)cc4)c3F)c2)CC1
InChIKey: OSFZNJFOHBZGNK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 605.62, ALogP 3.98, HBA 6, HBD 4, PSA 122.46, QED 0.23
Compound (SMILES): CC(C)[C@H]1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-SUMWQHHRSA-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 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)c2[nH]c(C)c(Cl)c2Cl)c(OC2CCNCC2)c1.Cl
InChIKey: YZIZQFVUDPCPHQ-YDALLXLXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 497.38, ALogP 3.3, HBA 6, HBD 4, PSA 121.55, QED 0.44
Compound (SMILES): C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)N1CCCCC1
InChIKey: VHTHAULOEMCOFP-XCJUXNEMSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human PMNL cells assessed as reduction in LTB4, 5-H(P)ETE, 12-HETE and 15-HETE products formation using arachidonic acid as substrate preincubated for 10 mins followed by addition of substrate and measured after 10 mins by RP-HPLC method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 493.73, ALogP 7.98, HBA 3, HBD 1, PSA 49.77, QED 0.27
Compound (SMILES): Cc1cc(-c2ccc3nc(NC(=O)N4CCC[C@H]4C(N)=O)cn3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: JMKMHSNRONFZMG-YWZLYKJASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant N-terminal His-tagged full-length human PI3K p120gamma expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 487.56, ALogP 2.94, HBA 6, HBD 2, PSA 125.93, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(-c4ccc(Cl)cc4)cc3)CC2)cc1
InChIKey: IZRBKNQECMLOJZ-IHLOFXLRSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 518.1, ALogP 5.92, HBA 4, HBD 3, PSA 64.6, QED 0.23
Compound (SMILES): Cn1cc(-c2cc3c(Nc4ccc(CC(=O)Nc5cc(C(C)(C)C)nn5C)cc4)ncnc3[nH]2)cn1
InChIKey: JYNPEWRXWQEJMQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human N-terminal GST-HIS6 fused RET V804M mutant (658 to 1114 residues) expressed in Sf9 insect cells using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 72.79 nM (pChEMBL 7.139999866485596)
Descriptors: MW 483.58, ALogP 4.31, HBA 8, HBD 3, PSA 118.34, QED 0.33
Compound (SMILES): O=C(NCCc1c[nH]c2ccc(O)cc12)c1ccccc1Nc1ccccc1
InChIKey: CFRFWENQINXUII-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.44, ALogP 4.59, HBA 3, HBD 4, PSA 77.15, QED 0.4
Compound (SMILES): Cc1nc(Nc2ncnc3c2OCCN3)ccc1NC(=O)Nc1cc(C(C)(C)C)on1
InChIKey: ONWBZZJHDZFKJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804M mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.47, ALogP 3.66, HBA 9, HBD 4, PSA 139.12, QED 0.49
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCCC(Nc3ncc(SCc4cnc(C(F)(F)F)nc4)s3)C2)cc1
InChIKey: QNQVGWPXBWZBQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 548.62, ALogP 5.09, HBA 8, HBD 2, PSA 100.11, QED 0.3
Compound (SMILES): CNC(=O)COCC(=O)NCCCCNC(=O)COCC(=O)NC[C@H]1CC[C@H](/N=C(\NC2CCCCC2)SCC2=CSC3=NC(C)(C)CN23)CC1
InChIKey: CFYAXNRXEOCJSZ-DUYHBEBVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 (unknown origin) expressed in CHO cells assessed as reduction in SDF1-induced intracellular calcium mobilization incubated for 15 mins followed by SDF1 addition by Fluo-AM dye based fluorescence assay
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 751.03, ALogP 2.5, HBA 11, HBD 5, PSA 174.85, QED 0.08
Compound (SMILES): Cn1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: JPRFEVKWGIBMIH-HNNXBMFYSA-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 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5cn[nH]c5)c4)c3n2)cn1
InChIKey: NVTNPVQFMSQPJQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human recombinant CLK2 using YRRAAVPPSPSLSR substrate by radiometric scintillation assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 341.37, ALogP 4.29, HBA 5, HBD 1, PSA 72.53, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Cc2nc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)cs2)cc1
InChIKey: AOCOAPQOYKJKHO-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 76790 nM (pChEMBL 4.119999885559082)
Descriptors: MW 479.49, ALogP 1.48, HBA 8, HBD 1, PSA 144.02, QED 0.66
Compound (SMILES): Cc1c(-c2ccccc2)cc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F
InChIKey: UVPGOJGEXXHNML-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 478.32, ALogP 6.67, HBA 2, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): Cn1c(COc2ccccc2)nc2ccc(Oc3ccc(O)c(C(C)(C)C)c3)cc21
InChIKey: HAUIQQVRNSGIBT-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Agonist activity at recombinant full-length human ERRalpha expressed in MG63 cells assessed as transcriptional activation incubated for 18 hrs by dual-Glo luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 5.95, HBA 5, HBD 1, PSA 56.51, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(N)=O)C1=O
InChIKey: OZAQKXLVJIVSDP-GVRKOWRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOP (unknown origin) expressed in SH-SY5Y cell membranes co-expressing beta-arrestin2-RGFP protein assessed as induction of beta-arrestin2 activation incubated for 15 mins by BRET assay
Measurement: EC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1298.62
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CCS(C)(=O)=O)c2)n1
InChIKey: YOSZIAPYUKGCMJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His-tagged human CDK2/cyclin E1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 402.45, ALogP 3.02, HBA 7, HBD 1, PSA 94.07, QED 0.65
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)n1
InChIKey: HCNHRRIKFKAMQX-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.35, ALogP 4.43, HBA 5, HBD 1, PSA 75.55, QED 0.68
Compound (SMILES): CCN(CC)C(=O)/C=C/c1ccc(OC(=O)N(C)C)c(OC)c1
InChIKey: HSCGFHIZLBSWKK-PKNBQFBNSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 320.39, ALogP 2.64, HBA 4, HBD 0, PSA 59.08, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C)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: HTTJWDFVHKLONF-LJDFNAPDSA-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 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1055.21
Compound (SMILES): Cn1cc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
InChIKey: JPEDGYGPKQOCLA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.31, ALogP 2.43, HBA 5, HBD 2, PSA 94.03, QED 0.77
Compound (SMILES): COc1cc2ncnc(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCCC1
InChIKey: FDHGNGABRSFZEF-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 = 145.4 nM (pChEMBL 6.840000152587891)
Descriptors: MW 650.69, ALogP 7.22, HBA 9, HBD 2, PSA 114.49, QED 0.14
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)/C=C/c3ccc(F)c(F)c3)ccc12
InChIKey: XPDMGBZIZUTHFQ-XVNBXDOJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.31, ALogP 4.03, HBA 3, HBD 1, PSA 59.31, QED 0.58
Compound (SMILES): CCCN(CCCCc1cn(CCOCCOCCOCCn2cc(CCCCN(CCC)C3Cc4ccccc4C3)nn2)nn1)C1Cc2ccccc2C1
InChIKey: ZCUTVNPWXWDEPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R isoform 2 stably expressed in HEK293 cells assessed as inhibition of forskolin-induced increase of cAMP accumulation preincubated for 10 mins followed by forskolin addition by Glosensor cAMP reagent based luminescence assay
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 755.06, ALogP 6.02, HBA 11, HBD 0, PSA 95.59, QED 0.06
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2CCN(CCCc3noc4ccccc34)C2)sc2ccc(Cl)cc12
InChIKey: WVWFPNBJDFSYGW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 490.05, ALogP 4.99, HBA 6, HBD 1, PSA 75.44, QED 0.4
Compound (SMILES): CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2)c2c(N)ncnc21
InChIKey: KVAUYQFSODRWMC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human TrkB expressed in human U2OS cells pre-incubated 30 mins before neurotrophin addition and measured after 2 hrs by luminescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 448.91, ALogP 4.06, HBA 7, HBD 2, PSA 115.79, QED 0.43
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2c(cccc2[N+](=O)[O-])O1
InChIKey: MZUABEOVXQCBDD-CABZTGNLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 264.28, ALogP 1.83, HBA 5, HBD 0, PSA 64.84, QED 0.6
Compound (SMILES): c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: YJVHRHNVCYWWCM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 261.28, ALogP 3.88, HBA 3, HBD 1, PSA 54.71, QED 0.6
Compound (SMILES): CCOC(=O)[C@@H](Cc1cnccn1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: JALGAMNPHRBOTO-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human whole blood assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 394.48, ALogP 2.75, HBA 5, HBD 2, PSA 93.21, QED 0.74