lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1c(F)cccc1C(F)(F)F)NS(=O)(=O)/C=C/c1nccs1
InChIKey: DZUNDNOCQSYKFR-QPJJXVBHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.36, ALogP 3.42, HBA 5, HBD 2, PSA 88.16, QED 0.78
Compound (SMILES): O=S(=O)(/C=C/c1cccc(Cl)n1)c1ccccc1F
InChIKey: ZBSMJCKGRLXTGY-CMDGGOBGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.82
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(CO)cc2Cl)cc1C(C)C
InChIKey: YJBUGSRJCVSLKC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 341.23, ALogP 5.41, HBA 3, HBD 1, PSA 38.69, QED 0.79
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCc3ccccc3F)n2)C1
InChIKey: VJJKKWFDIOXZRD-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 469.56, ALogP 4.55, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1ccco1
InChIKey: GHCXNMKZVYMBND-GSDHBNRESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 = 13950 nM (pChEMBL 4.860000133514404)
Descriptors: MW 533.63, ALogP 3.17, HBA 6, HBD 4, PSA 137.74, QED 0.25
Compound (SMILES): CNS(=O)(=O)c1ccc(C)c(NC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.O=C(O)C(F)(F)F
InChIKey: CPXOGPUNKWTLHO-GNAFDRTKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 649.66, ALogP 5.1, HBA 5, HBD 5, PSA 140.25, QED 0.15
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1ncc(F)cc1-n1cccn1
InChIKey: WXDXVGKXTLKUNF-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 392.39, ALogP 2.78, HBA 7, HBD 2, PSA 121.94, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCC(F)(F)C2)nc1)c1n[nH]cc1C#Cc1cccnc1
InChIKey: PORXEPVUXLGPLM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.39, ALogP 2.7, HBA 5, HBD 2, PSA 86.8, QED 0.67
Compound (SMILES): CC(C)(O)c1coc(S(=O)(=O)[N-]C(=O)Nc2ccccc2)c1.[K+]
InChIKey: IRQLBSUUNBFZQT-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 324.36, ALogP 2.02, HBA 5, HBD 3, PSA 108.64, QED 0.8
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)COCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: NTLREMVPQSYZOY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 1052.54
Compound (SMILES): Cc1cc(Nc2cc(N3CCC(N)CC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HZVIUNVVQJWYNZ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 423.52, ALogP 1.98, HBA 8, HBD 3, PSA 118.17, QED 0.69
Compound (SMILES): COc1ccc(-[n+]2ccc3cccc(OC)c3c2)cc1.[Br-]
InChIKey: RLNCOEXWGNQPIF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 266.32, ALogP 3.13, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)cc2)c1
InChIKey: JFJSPEOBXIGOPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L 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 = 7004 nM (pChEMBL 5.159999847412109)
Descriptors: MW 394.41, ALogP 4.12, HBA 6, HBD 4, PSA 100.2, QED 0.53
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3nc4c(-c5ccsc5)nccc4[nH]3)c2c1
InChIKey: REBPTRGIAWUBRY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 408.49, ALogP 5.6, HBA 5, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): CC1=C(C(=O)OCC(C)C)C(c2ccoc2)NC(=O)N1
InChIKey: SLQVOQGYVOBZIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 3088 nM (pChEMBL 5.510000228881836)
Descriptors: MW 278.31, ALogP 2.11, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CCn1cc(C(CC)(CC)c2ccc(OCC(C)O)c(C)c2)cc1C(=O)NCCN1CCN(C)CC1
InChIKey: HZYDVLDDSHKQFS-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 57.19 nM (pChEMBL 7.239999771118164)
Descriptors: MW 498.71, ALogP 3.66, HBA 6, HBD 2, PSA 69.97, QED 0.47
Compound (SMILES): CCCCC[N+]1(C)CCN(c2ccc(/C=C3\Cc4cc(OC)c(OC)cc4C3=O)cc2)CC1.[Br-]
InChIKey: CDLRKDRMXACFHS-YFZNFVDXSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 449.62, ALogP 4.98, HBA 4, HBD 0, PSA 38.77, QED 0.32
Compound (SMILES): Cc1cc2cnn(-c3cnn(C45CC(C4)C5)c3)c2cc1N1CCN([C@@H]2COC[C@@H]2O)CC1
InChIKey: FWNRNKYEHVWGDL-FOEWLNRSSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 259.2 nM (pChEMBL 6.590000152587891)
Descriptors: MW 434.54, ALogP 1.92, HBA 8, HBD 1, PSA 71.58, QED 0.68
Compound (SMILES): CC1CCN(CCCCCOc2ccc3oc4ccccc4c(=O)c3c2)CC1
InChIKey: HZLFIOGMLMGNKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from recombinant human histamine H3 receptor expressed in CHO-K1 cells by microbeta scintillation analysis
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.5, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: ITNKBNSWICSPJS-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant human N-terminal GST-tagged MNK2 (1 to 465 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.48, ALogP 1.89, HBA 8, HBD 2, PSA 101.38, QED 0.8
Compound (SMILES): CC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(C(=O)Cn2ccnc2C(C)(C)C)c1
InChIKey: RPFFZVRMGMREEU-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I]Sar-Ile-angiotensin 2 from human AT2 receptor expressed in HEK293 cells incubated for 240 mins by radiometric scintillation analysis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.67, ALogP 4.82, HBA 7, HBD 1, PSA 98.13, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C2(C#N)CCOCC2)cc1
InChIKey: LZQZKSBCXYVGMD-JGCGQSQUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 645.76, ALogP 4.44, HBA 8, HBD 3, PSA 146.95, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4c3OCCN4)c(O)c2)no1
InChIKey: YFLLZEXKZYGUGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L 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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 425.45, ALogP 3.66, HBA 9, HBD 5, PSA 146.46, QED 0.4
Compound (SMILES): CCc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(CC)c1O
InChIKey: NSDZEAOZOUNQSK-ATVHPVEESA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.39, ALogP 3.7, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): COc1cccc2cc[n+](-c3cc(Cl)cc(Cl)c3)cc12.[Br-]
InChIKey: PKIMKUQSSLKEKX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) preincubated for 30 mins followed by substrate addition acetylthiocholineiodide measured after 40 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.18, ALogP 4.43, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): O=C(NCCc1cc2c(-c3cnn4ncccc34)ccnc2[nH]1)[C@H]1CCCN1C(=O)CO
InChIKey: BCDWZDLKBNFZAG-LJQANCHMSA-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 433.47, ALogP 0.91, HBA 7, HBD 3, PSA 128.51, QED 0.41
Compound (SMILES): CCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: JCRIPENJFRIZAL-LTRQNCEHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor stably expressed in CHO cell membranes in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 2166.62
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ncc[nH]3)ccc12
InChIKey: GFAVATVFODYKCL-ZDUSSCGKSA-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 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 427.43, ALogP 4.2, HBA 5, HBD 4, PSA 94.31, QED 0.39
Compound (SMILES): Cc1cc(=O)oc2cc(OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc12
InChIKey: QSIYJFPEJMTCCY-WUFINQPMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 623.68, ALogP 4.42, HBA 9, HBD 2, PSA 169.29, QED 0.13
Compound (SMILES): CCOc1ncc(-c2ccc3ncc(Cl)c(N[C@H](C)c4ccccc4F)c3c2)cn1
InChIKey: ZEIYVSAQBQHHFU-CQSZACIVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.89, ALogP 6.06, HBA 5, HBD 1, PSA 59.93, QED 0.41
Compound (SMILES): CN1C(=O)C2(C(C#N)=C(N)Nc3n[nH]cc32)c2ccccc21
InChIKey: VWKSBJCDAPPMPR-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 292.3, ALogP 0.79, HBA 5, HBD 3, PSA 110.83, QED 0.66
Compound (SMILES): CC1(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CCCNC1
InChIKey: KNTCWOFMNVTZBS-UHFFFAOYSA-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 341.85, ALogP 3.83, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): Cn1c(C(N)=O)cc2c1-c1ccncc1OC2(C)C
InChIKey: ZPUYWMRULPSNOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 87.4 nM (pChEMBL 7.059999942779541)
Descriptors: MW 257.29, ALogP 1.81, HBA 4, HBD 1, PSA 70.14, QED 0.85
Compound (SMILES): CCONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12
InChIKey: KOEWESSTRFOKSN-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 418.44, ALogP 5.84, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): O=CN(O)C(CO)Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: FSEKYPIGHZAOHR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 435.48, ALogP 0.87, HBA 8, HBD 2, PSA 103.95, QED 0.25
Compound (SMILES): Clc1ccccc1C1Nc2ccc3ccccc3c2C2C=CCC21
InChIKey: NUTFFTIAYAJRGC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of fluormone-AL green from GST-tagged androgen receptor LBD (unknown origin) measured after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.85, ALogP 6.32, HBA 1, HBD 1, PSA 12.03, QED 0.51
Compound (SMILES): CS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(N)=O)cc4)cc23)c1F
InChIKey: TUYRTMQWHBKTQJ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.45, ALogP 2.6, HBA 6, HBD 3, PSA 147.9, QED 0.37
Compound (SMILES): CNC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: UODNLJWDEILUIA-LBPRGKRZSA-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 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 418.42, ALogP 3.17, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: DYAWJTGMKQBLIW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.51, ALogP 3.5, HBA 6, HBD 3, PSA 102.75, QED 0.41
Compound (SMILES): Cc1cnc2nn(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)c(=O)n2c1
InChIKey: AMPBYIJSPFLJNZ-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CCCn1c(=O)c2cccc(Cl)c2n2c(=S)[nH]nc12
InChIKey: PTFZQKOKWSGNMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 294.77, ALogP 2.77, HBA 5, HBD 1, PSA 55.09, QED 0.74
Compound (SMILES): CC1(C)Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F
InChIKey: NNKIFQRRDDJHKS-DEOSSOPVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: ERalpha Binding Assay: The assay principle is that ER alpha-LBD (GST) is added to a fluorescent ligand to form a receptor/fluorophore complex. A terbium-labelled anti-GST antibody (Product code PV3551) is used to indirectly label the receptor by binding to its GST tag, and competitive binding is detected by a test compound's ability to displace the fluorescent ligand, resulting in a loss of TR-FRET signal between the Tb-anti-GST antibody and the tracer. The assay was performed as follows with all reagent additions carried out using the Beckman Coulter BioRAPTR FRD microfluidic workstation:1. Acoustic dispense 120 nL of the test compound into a black low volume 384 well assay plates.2. Prepare 1×ER alpha-LBD/Tb-antiGST Ab in ES2 screening buffer and incubate for 15 minutes.3. Dispense 6 μL of the 1×AR-LBD/Tb-anti-GST Ab reagent into each well of the assay plate followed by 6 μL of Fluorophore reagent into each well of the assay plate4. Cover the assay plate to protect the reagents from light and evaporation, and incubate at room temperature for 4 hours.5. Excite at 337 nm and measure the fluorescent emission signal of each well at 490 nm and 520 nm using the BMG PheraSTAR.Compounds were dosed directly from a compound source microplate containing serially diluted compound (4 wells containing 10 mM, 0.1 mM, 1 mM and 10 nM final compound respectively) to an assay microplate using the Labcyte Echo 550. The Echo 550 is a liquid handler that uses acoustic technology to perform direct microplate-to-microplate transfers of DMSO compound solutions and the system can be programmed to transfer multiple small nL volumes of compound from the different source plate wells to give the desired serial dilution of compound in the assay which is then back-filled to normalise the DMSO concentration across the dilution range.In total 120 nL of compound plus DMSO were added to each well and compounds were tested in a 12-point concentration response format over a final compound concentration range of 10, 2.917, 1.042, 0.2083, 0.1, 0.0292, 0.0104, 0.002083, 0.001, 0.0002917, 0.0001042, and 0.00001 μM respectively. TR-FRET dose response data obtained with each compound was exported into a suitable software package (such as Origin or Genedata) to perform curve fitting analysis. Competitive ER alpha binding was expressed as an IC50 value.
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 472.56, ALogP 4.4, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): O=C(CCC(=O)OCCCCCCSc1ccc([N+](=O)[O-])c2nonc12)Nc1ccccc1
InChIKey: IHFOFIOEVFIDQG-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of GSTP1-1 (unknown origin) using reduced GSH and CDNB as substrate incubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 472.52, ALogP 4.75, HBA 9, HBD 1, PSA 137.46, QED 0.12
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3nc(OC4CCCC4)ncc3C2)c(O)cc1O
InChIKey: AWRSGJLDCZNVTH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 397.48, ALogP 3.53, HBA 6, HBD 2, PSA 95.78, QED 0.82
Compound (SMILES): CN(C)CCCN1CCc2c(sc3ncnc(Nc4ccc(N(C)C)c(NC(=O)c5ccco5)c4)c23)C1
InChIKey: RBAUOYBHKSQNCH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 519.68, ALogP 4.66, HBA 9, HBD 2, PSA 89.77, QED 0.33
Compound (SMILES): O=C(Nc1c[nH]nc1-c1nc(-c2ccc(CN3CCCCC3)cc2)c[nH]1)c1ccc(Cl)cc1
InChIKey: DTQKCFFDAKMEEO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 2055 nM (pChEMBL 5.690000057220459)
Descriptors: MW 460.97, ALogP 5.36, HBA 4, HBD 3, PSA 89.7, QED 0.36
Compound (SMILES): COc1ccc(Oc2ccc(N3CC(=O)N([C@@H](CC4CCN(C(=O)C(C)C)CC4)c4nc5ccc(F)cc5n4C)C3=O)cc2)cc1
InChIKey: RMWCWELPQYBEFV-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at recombinant GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced Fluorecein-SRC2-2 coactivator peptide recruitment by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 627.72, ALogP 6.31, HBA 7, HBD 0, PSA 97.21, QED 0.2
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1nnco1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: ZHXZSDGYVIVAHX-JTSKRJEESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 405.5, ALogP 4.45, HBA 5, HBD 1, PSA 77.25, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: FLVWSVURRUSBJJ-HQFMLFMQSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 1023.21
Compound (SMILES): N#Cc1cc2c(Oc3ccc(OS(=O)(=O)F)cc3OCCn3ccc(=O)[nH]c3=O)cc(F)cn2c1
InChIKey: WWXGXNNKRYFSKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.43, ALogP 2.26, HBA 10, HBD 1, PSA 144.89, QED 0.36
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccc(Cl)cc2)CC1
InChIKey: HDFGGNSQPFXQRL-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 stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 443.32, ALogP 4.75, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H]1CCC(=O)NCCCC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)O
InChIKey: UBAYRRVPSUCTAN-YSXUEWBJSA-N
Target: Splicing factor 45 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96I25
Assay: Binding affinity to His-Z-tagged SPF45 (unknown origin) UHM domain expressed in Escherichia coli BL21 (DE3) cells by ITC analysis
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 958.05, ALogP -4.9, HBA 13, HBD 18, PSA 464.14, QED 0.04
Compound (SMILES): NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: WNJSILFLYVIFJS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to alpha2bbeta3 isolated from human HEL cells incubated for 1 hr by scintillation-proximity assay based competitive solid-phase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 348.36, ALogP 0.26, HBA 5, HBD 4, PSA 141.83, QED 0.52
Compound (SMILES): COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C
InChIKey: YPOCBBYIZPWBPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at Gal4-fused RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 417.29, ALogP 5.68, HBA 4, HBD 1, PSA 60.45, QED 0.56
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)cc1F
InChIKey: AAFUEASGZGBJEK-JYRVWZFOSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 314.27, ALogP 2.71, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): CC(=O)c1c(N2CCOCC2)c2ccc(Nc3nccc(-c4c(F)cccc4F)n3)cc2oc1=O
InChIKey: GUNJVVRBBQEUJG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) preincubated for 20 mins followed by ATP addition and measured after 120 mins in presence of [33P-gamma] ATP by hotspot kinase assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 478.46, ALogP 4.31, HBA 8, HBD 1, PSA 97.56, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: PUPUVPPZPABPSG-NSHDSACASA-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 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 418.42, ALogP 3.17, HBA 5, HBD 4, PSA 94.73, QED 0.52
Compound (SMILES): O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)C(c1ccccc1)S(=O)(=O)O
InChIKey: LAZXZTGNHQOZMH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 399.35, ALogP 3.15, HBA 4, HBD 3, PSA 112.15, QED 0.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: BKBCMJYQMWAFCX-KWIWMOKLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1020.25
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)cc1
InChIKey: GVOYREAYRKCTIT-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 474.54, ALogP 4.5, HBA 5, HBD 3, PSA 135.94, QED 0.38
Compound (SMILES): COc1ccc(-n2c(=S)sc3c(Cl)nc(C)nc32)c(OC)c1
InChIKey: NNKYAHQQRCIKAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclinB (unknown origin)
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 353.86, ALogP 4.19, HBA 7, HBD 0, PSA 49.17, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c12
InChIKey: IIPGUOQKZWUTQB-LBPRGKRZSA-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 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 453.49, ALogP 3.6, HBA 6, HBD 3, PSA 99.77, QED 0.55
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(CCCNC(=N)N)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FGTXJLSBIKUVQB-NETOACFBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R by alphascreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 949.13, ALogP -1.19, HBA 10, HBD 9, PSA 294.35, QED 0.06
Compound (SMILES): Cc1ccc(-c2c(-c3ccc(C#N)cc3F)nc(N3CCC(N)CC3)c(=O)n2C)cc1
InChIKey: IERXAPYUZDHLIF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.49, ALogP 3.36, HBA 6, HBD 1, PSA 87.94, QED 0.71
Compound (SMILES): N#Cc1ccc2[nH]cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c2c1
InChIKey: NRIQXUKIFJKSBE-LBPRGKRZSA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.38, ALogP 3.68, HBA 5, HBD 3, PSA 89.42, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ITRFJCKWAOZMLB-PUFVLVKLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3492.85
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc(C#N)ccc2OC)[nH]1
InChIKey: FISVQQMGJRQPQB-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 519.69, ALogP 5.17, HBA 6, HBD 2, PSA 111.11, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)COC(=O)C(C)(C)CCCOc1cc(C)ccc1C)C(=O)O)C(C)=O
InChIKey: ZAPOINGNGFZGRQ-FCRZPDTESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 3918.33
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccccc1
InChIKey: MGVDDEZGYMHBRC-DOFZRALJSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of recombinant mouse sEH expressed in baculovirus expression system using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.62, ALogP 7.45, HBA 1, HBD 1, PSA 29.1, QED 0.23
Compound (SMILES): Cc1ccc(F)cc1Oc1nc(NC(=O)C(=O)O)c(C(=O)Nc2ccc3ccccc3c2)s1
InChIKey: OVHJGEMPYUHBIB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human N-terminal His-tagged Pin1 expressed in Escherichia coli BL21 using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate incubated for 10 mins followed by substrate addition and measured for 90 sec by spectrophotometry
Measurement: IC50 = 23400 nM (pChEMBL 4.630000114440918)
Descriptors: MW 465.46, ALogP 4.81, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1coc(-c2ccc(Cl)cc2)n1
InChIKey: NSGVYMSFTNIZMA-LBPRGKRZSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 394.77, ALogP 2.48, HBA 5, HBD 1, PSA 99.23, QED 0.86
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc(OC)c4)cc23)c1F
InChIKey: JARRSIKESKBYQW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 486.5, ALogP 4.29, HBA 6, HBD 2, PSA 114.04, QED 0.36
Compound (SMILES): CS(=O)(=O)c1ccc(/C=N/NC(=O)N2CCc3ncnc(Nc4cccc(Br)c4)c3C2)cc1
InChIKey: KSYQQFFHWCTGQV-RPPGKUMJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins under shaking condition followed by substrate addition and measured after 45 mins by fluorescence assay
Measurement: IC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.42, ALogP 3.49, HBA 7, HBD 2, PSA 116.65, QED 0.39
Compound (SMILES): Cc1[nH]c2cc(F)c(N3CCN(CCN(C)C)CC3)cc2c1/C(=N/Nc1nc(-c2ccc(F)cc2)c(C#N)s1)C(F)(F)F
InChIKey: VKKORIAROAMRBW-SPKJYZRXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 616.66, ALogP 5.81, HBA 8, HBD 2, PSA 86.58, QED 0.15
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CC(=O)NCCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UBUVCITWHPAWGO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 608.22, ALogP 7.91, HBA 6, HBD 3, PSA 92.71, QED 0.16
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(C(=O)C(F)(F)F)cn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N
InChIKey: QKVTVPBQFHJNPR-ZWKOTPCHSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 514.51, ALogP 3.48, HBA 10, HBD 3, PSA 124.91, QED 0.33
Compound (SMILES): CCCN(C)Cn1nc2n(C)c(=O)c3ccccc3n2c1=S
InChIKey: ARVXSSVHBIIKPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 317.42, ALogP 2.02, HBA 7, HBD 0, PSA 47.47, QED 0.69
Compound (SMILES): Cc1occc(=O)c1OCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIKey: HSGKISBVMQGSQN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 346.36, ALogP 1.81, HBA 5, HBD 0, PSA 62.99, QED 0.84
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1ncc2c(-c3cc(OC)cc(OC)c3)n[nH]c2n1
InChIKey: HHQZPBLOWHSYQJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human FGFR4 using poly (Glu, Tyr)4:1 as substrate incubated for 20 mins followed by [33P]-ATP addition and measured after 120 mins by radiometric hotspot assay
Measurement: IC50 = 987 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.44, ALogP 3.91, HBA 7, HBD 3, PSA 114.05, QED 0.39
Compound (SMILES): O=c1c2cc(F)ccc2n2cnnc2n1CCc1ccccc1
InChIKey: PSUTUXIHUNZQGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 308.32, ALogP 2.43, HBA 5, HBD 0, PSA 52.19, QED 0.58
Compound (SMILES): CCOC(=O)c1cccc(-c2ccc(O)cc2)c1
InChIKey: KANJMAYCVZVTER-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 242.27, ALogP 3.24, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2cn(-c3ccc(C)cc3)nc2-c2ccccc2)cc1
InChIKey: UNUDYAOUCQXNAY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5B expressed in Sf9 insect cells using biotin-H3K4me as substrate by ALPHA
Measurement: IC50 = 323.4 nM (pChEMBL 6.489999771118164)
Descriptors: MW 367.45, ALogP 5.41, HBA 3, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: GFUUJGFYXCWGAI-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 98.8 nM (pChEMBL 7)
Descriptors: MW 978.5, ALogP 6.75, HBA 11, HBD 4, PSA 216.34, QED 0.05
Compound (SMILES): N#Cc1cccc(NC(=O)COc2ccc(C(=O)c3cc(Cl)ccc3Br)cc2)c1
InChIKey: BSFVNWKPHXPOQY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG stably expressed in HEK293 cell membranes assessed as unlabelled dofetilide IC50 at 1 uM measured after 60 mins by microbeta liquid scintillation counting method (Rvb = 9.1 to 11.7 nM)
Measurement: IC50 = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.72, ALogP 5.22, HBA 4, HBD 1, PSA 79.19, QED 0.5
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(C(O)c2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: VWWAEAIWTGBBHA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 476.43, ALogP 3.13, HBA 6, HBD 3, PSA 98.58, QED 0.47
Compound (SMILES): NC(=O)c1ccc(C(Nc2ccccc2)c2oc(CO)cc(=O)c2O)cc1
InChIKey: WBOBJGJFMMOVGY-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Inhibition of CPM 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 CPM addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.37, ALogP 2.14, HBA 6, HBD 4, PSA 125.79, QED 0.53
Compound (SMILES): CNC(=O)c1cc(-n2ccc3cc(NC(=O)Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)ccc32)ccn1
InChIKey: WLUGPPFXRHPACW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4 (unknown origin) in presence of [gamma33]-ATP by liquid scintillation counting analysis
Measurement: IC50 = 95.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.57, ALogP 4.8, HBA 6, HBD 3, PSA 94.53, QED 0.33
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc2ccccc2c1
InChIKey: ZWXSPSKRYAJYQU-WQRHYEAKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 348.43, ALogP 4.57, HBA 4, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): Cc1cc2onc(C)c2cc1NS(=O)(=O)c1ccccc1Cl
InChIKey: UNWBFMPSEHFUHW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.8, ALogP 3.9, HBA 4, HBD 1, PSA 72.2, QED 0.79