lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(OC1=CS(=O)(=O)Nc2ccc(Oc3cccc(Br)c3)cc21)c1cccc([N+](=O)[O-])c1
InChIKey: DNSGNHYNKCXVQJ-UHFFFAOYSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV3 NS5 RdRp using ss-RNA PolyC as template and GTP as substrate assessed as decrease in dsRNA levels after 1 hr by PicoGreen-based fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 517.31, ALogP 5.06, HBA 7, HBD 1, PSA 124.84, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1ccc(NC(=O)CCCCCCC(=O)NO)cc1
InChIKey: CBEQLIANJWSQSL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 545.69, ALogP 4.73, HBA 8, HBD 4, PSA 122.72, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NCCNC(=O)CCCCCNC(=O)COc4ccc(/C=C/C5=[N+]6C(=Cc7ccc(-c8cccs8)n7[B-]6(F)F)C=C5)cc4)cc23)cc1
InChIKey: ULIUIUFIJJKPPE-SFQUDFHCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1196.2
Compound (SMILES): c1cc2c(cc1-c1cn3c(n1)CCC3)OCO2
InChIKey: DVDJUGXQHFTHNO-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 228.25, ALogP 2.23, HBA 4, HBD 0, PSA 36.28, QED 0.75
Compound (SMILES): CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12
InChIKey: RYYNGWLOYLRZLK-RBUKOAKNSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.49, ALogP 4.06, HBA 6, HBD 3, PSA 99.25, QED 0.58
Compound (SMILES): CN(C)c1ccc(C2CC(c3cc4ccccc4o3)=NN2C(=O)Nc2ccc(Cl)cc2)c2ccccc12
InChIKey: SIQTZSSZFTYKGY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase pre-incubated for 30 mins before L-DOPA substrate addition and measured after 1 min by spectrophotometric assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 509.01, ALogP 7.69, HBA 4, HBD 1, PSA 61.08, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: RURUHDYEMBKXIP-DVIQCWQXSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 4036.49
Compound (SMILES): Oc1ccc(-c2cc(-c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)[se]2)cc1
InChIKey: WNRBMAJMWVNBLB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1831 nM (pChEMBL 5.739999771118164)
Descriptors: MW 518.52
Compound (SMILES): COc1ccc(-c2nc(C)ccc2OCc2ncccc2C)cc1
InChIKey: VVJNFXDZYPVECV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.35, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): O=C(O)C1CCCN(C/C=C/C(c2ccc3c(c2)OCO3)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)C1
InChIKey: WEIMTPANZVJKSW-WTDSWWLTSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 543.57, ALogP 4.56, HBA 8, HBD 1, PSA 95.92, QED 0.34
Compound (SMILES): COc1cc(C)c(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: MWRKTLNQFYRZJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculovirus expression system using STK3 peptide substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.5, ALogP 2.89, HBA 8, HBD 1, PSA 116.07, QED 0.64
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCC3CCCCC3)cn2)c1
InChIKey: JJIYEQBZHWJIEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 299.37, ALogP 3.61, HBA 4, HBD 1, PSA 68.01, QED 0.92
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: QECPBPPZLDUGHT-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.37, ALogP 4.76, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): O=C(O)c1ccc(N(Cc2cnc3ccccc3c2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: ACMFQXYLQRDOAB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 494.57, ALogP 6, HBA 4, HBD 1, PSA 87.57, QED 0.3
Compound (SMILES): CCCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1cc(C(C)(C)C)ccc1O
InChIKey: PAOJOHTYHBWEAR-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of recombinant human PDE7A using cAMP as substrate after 10 mins by PDE-Glo Phosphodiesterase Assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 485.59, ALogP 3.03, HBA 9, HBD 2, PSA 120.38, QED 0.36
Compound (SMILES): CCCC[C@@H](Sc1nc2ccccc2c(=O)n1-c1cccc(C)c1)C(=O)N1CCC[C@]2(CCCNC2)C1
InChIKey: LTQOLVIIXJOLMA-VIZCGCQYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 518.73, ALogP 5.34, HBA 6, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): Cc1nc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)c[nH]1
InChIKey: LRORKNAAPJYJSX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 371.34, ALogP 2.99, HBA 6, HBD 3, PSA 91.41, QED 0.7
Compound (SMILES): CCOC(=O)Nc1oc2cnccc2c1N(C(=O)OCC)c1ccc(F)c(Cl)c1
InChIKey: NDVFMFCPXUMVGD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.81, ALogP 5.48, HBA 6, HBD 1, PSA 93.9, QED 0.59
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: OSZALSHPRPKVHY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 311.3, ALogP 3.36, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2CC(=O)N(c2cccc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
InChIKey: ISWKZLNQHKLCND-DWACAAAGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.01, ALogP 5.32, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): Cc1cc(Nc2nc(C(C)C)nc3ccccc23)n[nH]1
InChIKey: XKXBEQSWBVNSHO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 267.34, ALogP 3.53, HBA 4, HBD 2, PSA 66.49, QED 0.76
Compound (SMILES): N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](NCC(N)=O)[C@@H](C3)C2
InChIKey: TYDLWCXBRWODHT-IBUWWUCLSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 529.57, ALogP 3.54, HBA 8, HBD 4, PSA 137.98, QED 0.37
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2Cl)nc(=O)c2cccnc21
InChIKey: DNSATZBYASWHCE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 306.15, ALogP 3.3, HBA 4, HBD 0, PSA 47.78, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CC(=O)O)cc2)c2ccccc12
InChIKey: RCBZBBKHDMZLJB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 371.41, ALogP 3.28, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): CC(=O)N(CC1CCCCC1)CC1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ZOZGUPWLIHMKRE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 411.42, ALogP 5.63, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1
InChIKey: RNHDGJROFDMRJA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.41, ALogP 3.37, HBA 6, HBD 1, PSA 85.17, QED 0.6
Compound (SMILES): COC(=O)c1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: MTJLKSCTJBVREN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 411.82, ALogP 5.4, HBA 6, HBD 2, PSA 90.38, QED 0.44
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(OC)nc3ccccc23)CC1
InChIKey: DSSRJGMCAVJWOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from 5-HT4R in Dunkin-Hartley guinea pig straitum nuclear membranes after 2 hrs by filter binding method
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 356.47, ALogP 3.91, HBA 5, HBD 0, PSA 51.66, QED 0.7
Compound (SMILES): CCOC(=O)Nc1oc2c(-c3ccccc3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: PRWMNQIHPLDTAJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.85, ALogP 6.6, HBA 5, HBD 2, PSA 76.39, QED 0.38
Compound (SMILES): N#Cc1cccc(Nc2c(N)oc3cnccc23)c1F
InChIKey: AAAVBQJEGAGMOW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.25, ALogP 3.16, HBA 5, HBD 2, PSA 87.87, QED 0.74
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)n(/N=C3\C(=O)Nc4ccc(S(=O)(=O)N5CCOCC5)cc43)c(=O)c2C#N)cc1
InChIKey: KHYZKBJXOMWJCB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human HepG2 cells
Measurement: IC50 = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 559.56, ALogP 1.07, HBA 11, HBD 2, PSA 192.9, QED 0.46
Compound (SMILES): O=C(COc1ccc(I)cc1)NCCCN1CCCCC1
InChIKey: DOMQEJAUBXIDNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 402.28, ALogP 2.66, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)C/C(=C\C(=O)O)C(=O)[C@](C)(C(=O)N6CCOCC6)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: SFGRCCTUTFJYDS-GTBCMZOASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 593.81, ALogP 5.87, HBA 5, HBD 1, PSA 100.98, QED 0.32
Compound (SMILES): Nc1oc2c(-c3ccnc(C(=O)Nc4ccccc4)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: FGTAAUJCJVZXFZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 473.9, ALogP 6.26, HBA 6, HBD 3, PSA 106.07, QED 0.28
Compound (SMILES): COc1ccccc1NC(=O)C1CCCCC1(C)C(=O)O
InChIKey: KHNYQPQINITBQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 61250 nM (pChEMBL 4.210000038146973)
Descriptors: MW 291.35, ALogP 2.91, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1n[nH]c(=O)c2ccccc12
InChIKey: DNVWXOSNUSRHNY-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of full-length FXR (unknown origin) expressed in HEK293 cells after 18 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 376.46, ALogP 3.19, HBA 4, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): Cc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1
InChIKey: KMKZRFJJTSKQSJ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 381.46, ALogP 3.94, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): CN(C)CCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1
InChIKey: DKAZPBKVFIJMAG-GHRIWEEISA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.42, ALogP 3.68, HBA 4, HBD 0, PSA 38.77, QED 0.6
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3cnc(-c4ccccc4C#N)cn23)CC1
InChIKey: QDCXPHAPNQUAFJ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.96, ALogP 4.25, HBA 6, HBD 0, PSA 77.53, QED 0.45
Compound (SMILES): O=C(O)C1Sc2[nH]c(=O)sc2C2c3ccccc3OC(=O)C12
InChIKey: OKWDWXQSIUNHER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.36, ALogP 1.66, HBA 6, HBD 2, PSA 96.46, QED 0.61
Compound (SMILES): Cc1ncc(Cc2csc(CCOC(=O)c3c[nH]c4ccccc34)c2C)c(N)n1
InChIKey: OWHFMVMFTFWQTM-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 incubated for 10 secs measured over 15 secs by fluorescence spectrophotometric method
Measurement: Kd = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.51, ALogP 4.21, HBA 6, HBD 2, PSA 93.89, QED 0.47
Compound (SMILES): O=C(c1ccccc1Cl)c1scnc1-c1cc(Br)cc(C(F)(F)F)c1
InChIKey: YCNNTLXYIAKFTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 446.68, ALogP 6.48, HBA 3, HBD 0, PSA 29.96, QED 0.43
Compound (SMILES): COc1ccc2ccc3c(c2c1)C(CNC(N)=S)CC3
InChIKey: HWMXBPNNULQCOI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 286.4, ALogP 2.71, HBA 2, HBD 2, PSA 47.28, QED 0.85
Compound (SMILES): CCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: HDVFVFWGTRXVSQ-ZZEHVWSGSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.36, ALogP -2.14, HBA 7, HBD 6, PSA 165.42, QED 0.29
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1
InChIKey: RIAAGYPMCVIWMN-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 413.5, ALogP 2.28, HBA 7, HBD 1, PSA 101.07, QED 0.7
Compound (SMILES): Nc1cc(C(F)(F)F)c(-c2nc(N3C4CCC3COC4)cc(N3C4CCC3COC4)n2)cn1
InChIKey: HYTUTRSAZQVNSU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.48, ALogP 2.87, HBA 8, HBD 1, PSA 89.63, QED 0.75
Compound (SMILES): COc1ccc(CNc2nc(N3CCN(C(=O)OC(C)(C)C)CC3)c3cc(OC)c(OCc4ccccc4)cc3n2)cc1
InChIKey: HHXFBEWCYVZKIE-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 585.71, ALogP 5.9, HBA 9, HBD 1, PSA 98.28, QED 0.26
Compound (SMILES): CC(C)N1CCN(C2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: JVADGHYZFRBZTA-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 420.58, ALogP 4.97, HBA 3, HBD 1, PSA 25.51, QED 0.65
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCc3ccccc3Cl)cn2)c1
InChIKey: HXFAEJNSXYWOET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 356.81, ALogP 3.09, HBA 5, HBD 2, PSA 80.04, QED 0.64
Compound (SMILES): Fc1c(Cn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cccc1OC(F)(F)F
InChIKey: NZTCCZUHIHSENS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.33, ALogP 3.82, HBA 6, HBD 1, PSA 81.51, QED 0.51
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3c(-c4ccc(Cl)cc4)nc4ccc(-c5ccccc5)cn34)CC2)cc1
InChIKey: KJAYIIDDERYGBC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 537.06, ALogP 6.29, HBA 5, HBD 0, PSA 50.08, QED 0.26
Compound (SMILES): O=S1(=O)N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCCN1C1CCCC1
InChIKey: WETKCOPUMMOILY-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 1663 nM (pChEMBL 5.78000020980835)
Descriptors: MW 463.55, ALogP 3.63, HBA 4, HBD 1, PSA 65.78, QED 0.63
Compound (SMILES): O=S1(=O)c2ccccc2CN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: SJBUXTRTPSOWNK-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.48, ALogP 3.36, HBA 4, HBD 1, PSA 62.54, QED 0.58
Compound (SMILES): N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCN(C(=O)c4cccc(F)c4)CC3)n2c1
InChIKey: RUUPYAJGKUONHI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GluT1 in human A549 cells cultured in presence of 17 mM glucose assessed as inhibition of lactate secretion incubated for 4 hrs
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 550.04, ALogP 6.29, HBA 5, HBD 0, PSA 64.64, QED 0.26
Compound (SMILES): Cc1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)c[nH]1
InChIKey: OMGWTZOTCFNMGJ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 427.45, ALogP 4.55, HBA 6, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): O=c1cc(Sc2ccc(Cl)cc2)[nH]c(=O)n1O
InChIKey: KQVCAKJYDIYLPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.7, ALogP 1.58, HBA 5, HBD 2, PSA 75.09, QED 0.64
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2ccccc2Cl)n1)C1CC1
InChIKey: BFRTUOCWCLMKIN-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 357.89, ALogP 4.61, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): N#Cc1cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)cc(C(F)(F)F)c1
InChIKey: LZDFDVIPCRRLMW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 401.35, ALogP 3.04, HBA 7, HBD 3, PSA 121.13, QED 0.6
Compound (SMILES): CC(=O)OC[C@]1(C)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@](C)(CO)C=C3CC[C@H]12
InChIKey: GUWZMNOGGCIUGV-NENAYYCWSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 1067 nM (pChEMBL 5.96999979019165)
Descriptors: MW 392.54, ALogP 4.03, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)NC(C)(C)C)Cc2ccc(C(=O)NO)cc2)cc1C
InChIKey: YSKBXECDMKZLHT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 411.5, ALogP 2.98, HBA 4, HBD 3, PSA 98.74, QED 0.5
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnc(N3CCOCC3)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: YEVHDHRIVIVFKY-CYBMUJFWSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 449.31, ALogP 4.96, HBA 6, HBD 0, PSA 60.37, QED 0.51
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCCC1)NC1CCCC1
InChIKey: GUMBCVCIBFFMBH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 371.49, ALogP 2.77, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCc4ccccc43)cn2)c1
InChIKey: XSSUXYYELFOOBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 348.41, ALogP 3.1, HBA 5, HBD 1, PSA 71.25, QED 0.77
Compound (SMILES): N#Cc1cc(F)cc(C(=O)N2CCN([C@@H](C(=O)NCC(F)(F)C3CC3)c3ccccc3)CC2)c1
InChIKey: FTWNOJFZUPAFDT-JOCHJYFZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 470.5, ALogP 3.36, HBA 4, HBD 1, PSA 76.44, QED 0.67
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C)cc1C#N
InChIKey: OMZHRCPRWLIZMD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Assay of Co-Activator Recruitment by TR-FRET: Specifically, in one embodiment the aforementioned assay was performed as outlined below. The assay was carried out in black polystyrene, 384-well plates in a total assay volume of 50.5 μL. The assay buffer contained 50 mM TRIS¿HCL pH 7.5, 1 mM NaCl, 2 mM MgCl2, 0.5 mg/mL bovine serum albumin, and 5 mM dithiothreitol. The final concentration of reagents was 6.3 nM RORC2 LBD, 200 nM SRC1-2, 50 nM streptavidin APC, 1 nM Europium-labeled anti-His antibody, and varying concentrations of compounds such that final concentration of DMSO is 1% (v/v). The assay steps were: (1) dispensing 500 μL compound at 100× final concentration in DMSO (test wells) or DMSO only (control wells for no inhibition); and (2) dispensing 50 μL mixture of the other assay components including receptor (test wells) or excluding receptor (control wells for maximal inhibition). Assay mixtures were incubated are room temperature for 3 hr and read in EnVision 2100 Multilabel Reader (PerkinElmer Life Sciences) at Excitation Filter 320, Emission Europium Filter 615, Emission APC Filter 665, Dichroic Mirror D400/D630. TR-FRET signal was determined by calculating the ratio of 665 nm by 615 nm and IC50 values of compounds of the invention (Table 1) were determined by the non-linear regression analysis of dose response curves.
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 473.58, ALogP 4.38, HBA 6, HBD 1, PSA 100.25, QED 0.59
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2ccccc2OC)cc1
InChIKey: DCDUPACFBNBBCR-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 348.42, ALogP 1.58, HBA 4, HBD 2, PSA 84.5, QED 0.8
Compound (SMILES): O=c1[nH]c(Sc2ccc(Br)cc2)c(Br)c(=O)n1O
InChIKey: WKAXGVGMKNUCHR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 394.04, ALogP 2.45, HBA 5, HBD 2, PSA 75.09, QED 0.61
Compound (SMILES): C/C(COc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C)=N/O
InChIKey: JKKUYXFQCBSNJD-PMNVOCJDSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 550.52, ALogP 4.69, HBA 9, HBD 3, PSA 139.44, QED 0.12
Compound (SMILES): CC1(C)CC(Nc2ccc(-c3cc4ccccc4s3)nn2)CC(C)(C)N1
InChIKey: IRERRFYLRIBFMB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 366.53, ALogP 5.08, HBA 5, HBD 2, PSA 49.84, QED 0.68
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CN1CCCCC1)C2
InChIKey: VCLQKOONPZMQKL-JJRVBVJISA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 279.42, ALogP 3.23, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cn2)c2ccc(C#N)cc21
InChIKey: LYUZJXSMSLJYJZ-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 640.72, ALogP 3.57, HBA 11, HBD 0, PSA 138.19, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: UKARRLOFZJBZKF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans serotype D (strain JEC21 /ATCC MYA-565) (Filobasidiella neoformans)
UniProt: Q5KP44
Assay: Inhibition of recombinant Cryptococcus neoformans His-tagged IMPDH expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.45, ALogP 3.57, HBA 7, HBD 1, PSA 102.16, QED 0.72
Compound (SMILES): CC(=O)N1CCCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: HXZHNVDEFQJMLN-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 458.99, ALogP 5.38, HBA 4, HBD 0, PSA 40.85, QED 0.41
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cc(F)cc(F)c1F
InChIKey: DUQFPTMZGRHTDW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 590.62, ALogP 5.41, HBA 5, HBD 2, PSA 115.22, QED 0.32
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: YPWOEZQECSJPBJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 453.52, ALogP 1.74, HBA 7, HBD 2, PSA 118.85, QED 0.44
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc2c(c1)OCO2
InChIKey: PMUSNYGCVKYOFQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 284.34, ALogP 3.96, HBA 5, HBD 2, PSA 56.51, QED 0.75
Compound (SMILES): O=C(O)CCCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: MZFWPRGMVCSVPS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.2, ALogP 2.53, HBA 3, HBD 2, PSA 83.47, QED 0.75
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
InChIKey: NKXQHXVIUXDDBD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.55, ALogP 6.68, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): Fc1cccnc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: YMECVQODKXMJDZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.89, ALogP 4.69, HBA 5, HBD 0, PSA 42.66, QED 0.48
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)c1
InChIKey: RNRVTSXHRJZLKK-NTUHNPAUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.49, ALogP 4.63, HBA 6, HBD 1, PSA 83.09, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1
InChIKey: YDGQKJNPSWVLTQ-UUILKARUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.47, ALogP 4.02, HBA 6, HBD 1, PSA 83.09, QED 0.4
Compound (SMILES): CC(=O)CC(=O)CC1(O)C(=O)Nc2ccc(Cl)cc21
InChIKey: JYSHZSKOPPTBOO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 281.69, ALogP 1.42, HBA 4, HBD 2, PSA 83.47, QED 0.82
Compound (SMILES): COC1CN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1
InChIKey: NZVQLLDWUTUBMD-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 410.44, ALogP 2.09, HBA 5, HBD 1, PSA 71.77, QED 0.7
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4Cl)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: JIZZJBIVBIBGKO-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 515.06, ALogP 5.77, HBA 5, HBD 0, PSA 50.08, QED 0.33
Compound (SMILES): C[C@@H](Nc1nc(NC(=O)c2ccccc2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: IQRLKQDCDTZTJN-GFCCVEGCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.42, ALogP 4.42, HBA 6, HBD 2, PSA 92.69, QED 0.6
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1n1nnnc1C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: LVJNFKNXLSZTAB-FQFVHWNASA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human membrane bound C-terminal His4-tagged CYP17A1 delta19H mutant assessed as reduction in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of NADPH-cytochrome p450 reductase by HPLC method
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 405.55, ALogP 3.85, HBA 6, HBD 1, PSA 76.72, QED 0.78
Compound (SMILES): NC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)c(Cl)c2)cc1.[Br-].[Br-]
InChIKey: QCZVDZDCGNPJFY-SEPHDYHBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reversible inhibition of recombinant human recombinant AChE using acetylthiocholine iodide as substrate by Ellman spectrophotometric method
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 332.79, ALogP 1.08, HBA 3, HBD 2, PSA 83.44, QED 0.27
Compound (SMILES): N#Cc1cnc(NCc2ccccc2)nc1NC[C@]12C[C@@H]3C[C@H](C1)[C@@H](N)[C@@H](C3)C2
InChIKey: JVGZJRQELCKQSR-HWHOEXPDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of recombinant full-length human PKCtheta using STK1-biotin as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins in presence of ATP by fluorescence analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.52, ALogP 3.53, HBA 6, HBD 3, PSA 99.65, QED 0.7
Compound (SMILES): CN(CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1)Cc1ccccc1
InChIKey: QVELNLCJWCLPHZ-PTGBLXJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 52260 nM (pChEMBL 4.28000020980835)
Descriptors: MW 413.52, ALogP 5.25, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: GULUZCYKKDJDGN-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 489.57, ALogP 5.23, HBA 7, HBD 1, PSA 69.54, QED 0.54
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)c(F)c2)c1
InChIKey: GMWKOCOYZWNSIJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 331.28, ALogP 2.82, HBA 5, HBD 1, PSA 77.24, QED 0.78
Compound (SMILES): COCC(=O)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ITZUDXLJARKKKK-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 474, ALogP 5.75, HBA 5, HBD 0, PSA 46.84, QED 0.34