lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCC(CO)CC1c1ccccc1
InChIKey: GPVRSVAIVVQZMJ-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.49, ALogP 4.73, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): CC(=O)NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O
InChIKey: PXOLEMOCHXOJJG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human HeLa cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 1.55, HBA 4, HBD 2, PSA 91.92, QED 0.9
Compound (SMILES): CCNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)ncc1Cc1cc(OC)cc(OC)c1
InChIKey: MHHSLKCQZMRDAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of N-terminal GST-tagged human VEGFR2 cytoplasmic domain (790-1356 end amino acid residue) expressed in baculovirus expression system preincubated for 30 to 120 mins followed by incubation with substrate and ATP for 30 mins by off-chip mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 730.94, ALogP 5.09, HBA 12, HBD 3, PSA 133.42, QED 0.16
Compound (SMILES): COC(=O)CCc1cc2c3c(ccc(NS(=O)(=O)c4ccccc4OC)c3c1)N(C)C2=O
InChIKey: NKMWIHGBJHIWLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human N-terminal His-tagged BRD4 BD2 (349 to 460 residues) expressed in Escherichia coli measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 454.5, ALogP 3.34, HBA 6, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): CC[C@@H](C)[C@@H](NC1CCCCC1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: HUOMJWOJQZRJRS-SSFMOWBYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 495.67, ALogP 3.12, HBA 6, HBD 4, PSA 120.58, QED 0.45
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccc(C#N)c1
InChIKey: GBHPKFAYOYEVCP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 366.33, ALogP 2.58, HBA 7, HBD 2, PSA 140.06, QED 0.49
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccccc1Cl)OCC1CCNCC1
InChIKey: SWCMGAVLLBRPAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M2 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.83, ALogP 4.69, HBA 3, HBD 2, PSA 50.36, QED 0.83
Compound (SMILES): Cn1cc(-c2ccc3nc(N4CCN(C5CCC5)CC4)ncc3c2)ccc1=O
InChIKey: LUZAYGLVUKAUQF-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at TLR4 in human PBMC assessed as inhibition of LPS-induced TNFalpha production preincubated for 30 mins followed by LPS addition and measured after 20 hrs by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.48, ALogP 2.67, HBA 6, HBD 0, PSA 54.26, QED 0.7
Compound (SMILES): Cc1c(NCc2ccccc2N2CCNCC2)cnn(C)c1=O
InChIKey: NXPFNIFAOKSSHP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (1) (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.41, ALogP 1.11, HBA 6, HBD 2, PSA 62.19, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(-c2ccc(C(=O)Nc3ccccc3)s2)cc1
InChIKey: FFWIFCJWJAJINN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using 3-o-methylfluorescein phosphate as substrate by fluorescence assay
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 398.49, ALogP 5.92, HBA 3, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1cc2ncc3c(c2cc1OCC(=O)O)n([C@H](C)c1ccccn1)c(=O)n3C
InChIKey: WONGTYALYZMAGG-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled I-BET762 from N-terminal His6-tagged human BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant expressed in Escherichia coli after 1 hr by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 473.49, ALogP 3.63, HBA 9, HBD 1, PSA 125.27, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: DSABUOKTPFOKMP-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ measured after 90 mins by scintillation counting analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 951.15, ALogP -2.57, HBA 11, HBD 17, PSA 423.62, QED 0.02
Compound (SMILES): COc1ccc(-c2c(C)nc3c(NCCNC(C)=O)cc(C)nn23)cc1OC
InChIKey: ZYZKGZFKVOJKSO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 383.45, ALogP 2.58, HBA 7, HBD 2, PSA 89.78, QED 0.61
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCCNC(C)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: GIDICTQVYWEXLA-AUXUOOQGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Wistar rat mu opioid receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 685.78, ALogP 1.75, HBA 8, HBD 8, PSA 234.67, QED 0.06
Compound (SMILES): O=C(CCCCCCCCCc1ccccc1)O[C@H](CBr)COP(=O)(O)O
InChIKey: IHTMTVSBHMPLJC-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to LPA1 receptor (unknown origin) by cell-based backscattering interferometry
Measurement: Kd = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.32, ALogP 4.77, HBA 4, HBD 2, PSA 93.06, QED 0.17
Compound (SMILES): Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3nccs3)ccc21
InChIKey: MIIOBHGQUATGFU-QGZVFWFLSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 812 nM (pChEMBL 6.090000152587891)
Descriptors: MW 520.56, ALogP 5.28, HBA 7, HBD 1, PSA 86.11, QED 0.39
Compound (SMILES): Cn1c(=O)c(C(=O)/C=C/c2nc3cc(F)ccc3[nH]2)c(-c2ccccc2)c2cc(Cl)ccc21
InChIKey: DQGPVLGXKRWKSL-VAWYXSNFSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 457.89, ALogP 5.77, HBA 4, HBD 1, PSA 67.75, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CMACQEDRXGKRBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 240.22, ALogP 2.53, HBA 4, HBD 1, PSA 84.71, QED 0.55
Compound (SMILES): N#CC1=C(N)Oc2cc(O)ccc2C1c1ccc(OCCN2CCOCC2)cc1
InChIKey: CKBYHRUUVKOLSB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescent estrogen ligand from recombinant human full length untagged ERbeta expressed in baculovirus infected insect cells incubated in dark for 2 hrs by Beacon single-tube fluorescent polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.44, ALogP 2.32, HBA 7, HBD 2, PSA 100.97, QED 0.8
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XFWIODPEFJOXRN-CCUPELQVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 480.47, ALogP 2.97, HBA 9, HBD 0, PSA 109.6, QED 0.28
Compound (SMILES): O=c1sn(C2CCCC2)c(=O)n1C1CCCCC1
InChIKey: QMBPPCUPQFQLEH-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.38, ALogP 2.69, HBA 5, HBD 0, PSA 44, QED 0.83
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3F)CC2)c(=O)c2ccccc12
InChIKey: RCZAZRZHCQYMAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.56, ALogP 1.93, HBA 8, HBD 1, PSA 96.77, QED 0.45
Compound (SMILES): COc1nc2ccccc2cc1-c1cnc([C@@H](N)CCCCCC(=O)c2ncc(CO)o2)[nH]1
InChIKey: BMEYTXZHJHHKPN-SFHVURJKSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 449.51, ALogP 3.95, HBA 8, HBD 3, PSA 140.15, QED 0.23
Compound (SMILES): N#Cc1ccccc1Nc1nc2ccc(-c3ccc(C(=O)NCc4ccccc4)cc3)cn2n1
InChIKey: BDWHDYCIHXZNJP-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 444.5, ALogP 4.94, HBA 6, HBD 2, PSA 95.11, QED 0.39
Compound (SMILES): O=S(=O)(NC1CC1)c1ccc(-c2ccsc2)c(Nc2nc3cc(F)ccc3[nH]2)c1
InChIKey: DSIOFZXWEBFZJR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.51, ALogP 4.61, HBA 5, HBD 3, PSA 86.88, QED 0.42
Compound (SMILES): CC(C)=CCCC1=CC[C@@H](C(=O)N(C)O)[C@H](c2ccccc2)C1
InChIKey: AJZSQFNARNIXQQ-MOPGFXCFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.44, ALogP 4.7, HBA 2, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3ccc([C@@H](CC(=O)O)C4CC4)cc3)nc2OCCC(F)(F)F)c1
InChIKey: SBMJHYCVGXVXJA-NRFANRHFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells incubated for 1 hrs by calcium flux assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 534.51, ALogP 6.17, HBA 6, HBD 1, PSA 90.77, QED 0.28
Compound (SMILES): Cc1cc(-c2ccc3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)nn3c2)cc(C)c1O
InChIKey: SBPRNAZJEHULEN-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.51, ALogP 3.93, HBA 7, HBD 2, PSA 91.99, QED 0.5
Compound (SMILES): C#CCNS(=O)(=O)CCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: NECFDNDZCZSPAB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.27, ALogP 1.18, HBA 8, HBD 4, PSA 141.74, QED 0.15
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(-c2ccc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIKey: PWOGXMATVVKZOA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged TCPTP (unknown origin) using pNPP as substrate measured for 3 mins by colorimetric assay
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.47, ALogP 6.2, HBA 3, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): C/C(=C\c1ccccc1)[C@@H]1C[C@H]1N[C@H]1CC[C@H](NCCO)CC1
InChIKey: RATYCEWVKCGROT-QJFVFMSBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 314.47, ALogP 2.96, HBA 3, HBD 3, PSA 44.29, QED 0.72
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ccccc3OCC)CC2)c(=O)c2ccccc12
InChIKey: NOPJRBAXASYGPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.62, ALogP 2.19, HBA 9, HBD 1, PSA 106, QED 0.38
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CC(F)(F)C[C@@H]2C)c(C(F)F)c1F)C(F)(F)F
InChIKey: HAOLRCRJYFNPLW-QWRGUYRKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 666.61, ALogP 4.49, HBA 7, HBD 3, PSA 128.7, QED 0.34
Compound (SMILES): CC1(C)CCCC2=C1C[C@H](C(=O)O)[C@@H](c1ccccc1)C2
InChIKey: DGZJSAYDKDDZNL-CVEARBPZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)/Bid interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 284.4, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: JNRNVNFKOMYBOD-GXUZKUJRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 613.72, ALogP 5.94, HBA 5, HBD 5, PSA 138.56, QED 0.08
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCCC2CCCNC2)cn(Cc2ccccc2)c1=O.Cl
InChIKey: PHRZXCDKCLTXMM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.52, ALogP 1.77, HBA 5, HBD 3, PSA 92.23, QED 0.58
Compound (SMILES): CCCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: WBSXMILZDBUIJQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.33
Compound (SMILES): COc1cccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)c1
InChIKey: YGCFJWJCTHLYIF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.92, ALogP 4.73, HBA 5, HBD 0, PSA 42.66, QED 0.62
Compound (SMILES): COc1ccc(C2CC(=O)Oc3c2ccc(O)c3O)cc1
InChIKey: BKFBPPFARHLQJX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.5
Compound (SMILES): c1ccc(CCNC2CCc3ccsc3CC2)cc1
InChIKey: YWEODNXITARGIQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 271.43, ALogP 3.83, HBA 2, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(N(C)C)ccc1CC3N(C)CC2
InChIKey: BSFCQYXCEBCJRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 378.52, ALogP 4.3, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1
InChIKey: CKXYWSOZFJIUNP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin) assessed as dissociation constant measured for 60 to 300 sec by SPR analysis
Measurement: Kd = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 302.34, ALogP 3.24, HBA 6, HBD 1, PSA 68, QED 0.63
Compound (SMILES): CCCCCc1cccc(OCCCCCCCCCCC(=O)NC2CC2)c1
InChIKey: ZWANZUMSTXYAJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant CB2 receptor expressed in HEK cell membrane
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 387.61, ALogP 6.59, HBA 2, HBD 1, PSA 38.33, QED 0.31
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: JIKHUPCDDIJQPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.65, ALogP 5.43, HBA 6, HBD 0, PSA 56.75, QED 0.24
Compound (SMILES): CC[C@H]1c2cc3nc(N4CC[C@H](N)C4)c(C)c(n3n2)N(C)CCCCOc2ccc(C)cc2C(=O)N1C
InChIKey: ZKMGZYSIOPAPQS-REWPJTCUSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Human respiratory syncytial virus Fusion protein D486N mutant expressed in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by XTT assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 505.67, ALogP 3.72, HBA 8, HBD 1, PSA 92.23, QED 0.57
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CC2CCN(C[C@@H]3CS[C@]4(CCCc5ccccc54)S3)CC2)cc1
InChIKey: HSEMCHHGBXBSPS-ZHEQYFEDSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 409.66, ALogP 5.98, HBA 3, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): N#CN1CC(OCc2ccc(Oc3ccccc3)cc2)C1
InChIKey: UIQURDYCWQTRBK-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition Assay: In order to have an assay method more conducive to high-throughput screening than those published for measuring the NAE hydrolyzing activity of NAAA, we developed the fluorogenic PEA analog N-(4-methyl coumarin)palmitamide (PAMCA), which is hydrolyzed to fluorescent 7-amino-4-methyl coumarin (AMC) and palmitic acid. For three point concentration inhibition assays with hNAAA the following procedure is used. Purified activated NAAA (final concentration of 0.25 μg/mL) is incubated in assay buffer (100 mM citrate-phosphate buffer, pH 4.5, 3 mM DTT, 0.1% Triton X-100, 0.05% BSA, and 150 mM NaCl) made up to a total volume of 180 μL, followed by addition of the compound dissolved in 10 μL DMSO (along with DMSO neat for the control sample) with the final concentrations for each compound of 100, 10, and 1 μM, in triplicate on a 96 well plate. These samples are allowed to incubate for 15 min at room temperature and then 10 μL of a PAMCA stock solution in DMSO (final PAMCA concentration [5 μM]) was added. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes, with fluorescence readings taken every 10 minutes at a wavelength of 460 nm (using an excitation wavelength of 360 nm) on a Synergy HT Plate Reader using Gen5 software from Bio-Tek. The enzyme activity is calculated by converting the relative fluorescence units to AMC formed, using a standard curve of AMC. For compounds that inhibit hNAAA in range IC50 <1 μM full inhibition curves using eight different concentrations of inhibitor (8 point assay) are generated. The assay procedure used is the same as the three point assay. For ostensibly covalent compounds (as observed by a significant decrease in the slope of a plot of fluorescence vs. time in three point screen) samples are allowed to incubate for 2 hours at 37° C., instead of 15 minutes, before addition of 10 μL of a PAMCA stock solution in DMSO for a final PAMCA concentration of 5 μM. After 5 minutes of agitation on a shaking plate, the reaction is allowed to proceed at 37° C. for 120 minutes Inhibition constants are calculated using pro Fit software (Quantum Soft, Uetikon am See, Switzerland) and a Levenberg-Marquardt algorithm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 280.33, ALogP 3.16, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): CC(C)(CCc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc2c1OCC(=O)N2.Cl
InChIKey: QIGFOCWFSISOEJ-FERBBOLQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 386.45, ALogP 2.46, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C
InChIKey: ZQUIUVSYHRHZHW-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 catalytic domain (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate measured after 1 hr by Alexa fluor-647 ADP tracer-based ADAPTA assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 529.65, ALogP 4.19, HBA 8, HBD 2, PSA 102.93, QED 0.49
Compound (SMILES): O=C(CCc1ccc(OCc2ccccc2)cc1)NCC1CCCN(CCc2ccccc2)C1
InChIKey: QTNCGBMYLOEFRB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human full length C-terminal His6-tagged LTA4H expressed in Escherichia coli BL21 DE3 cells assessed as reduction in amino-4-methylcoumarin formation using L-arginine-7-amino-4-methylcoumarin as substrate incubated for 30 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 456.63, ALogP 5.27, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): COc1ccc(OCC2c3cccn3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: MSEYNGCVBYZQIF-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 396.87, ALogP 4.43, HBA 4, HBD 0, PSA 43.7, QED 0.64
Compound (SMILES): COC(=O)C1=Cc2ccc3ccccc3c2OC(=O)C1
InChIKey: QPLCNZUOKUIDDB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 6 hrs by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 268.27, ALogP 2.71, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): CC[C@@H](C)[C@@H](NS(=O)(=O)Cc1ccc(Cl)cc1)C(=O)N1C[C@@](C)(O)C[C@H]1C(=O)NCc1ccc2c(N)nccc2c1
InChIKey: UCIVAANSXWYOFX-WMHYTQGESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a (unknown origin)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 602.16, ALogP 2.97, HBA 7, HBD 4, PSA 154.72, QED 0.28
Compound (SMILES): O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(C(O)(CO)CCl)sc34)c2O1)N1CCNCC1
InChIKey: QPYNPPDGRISUAE-FKSKYRLFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin) by biochemical assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 508.43, ALogP 2.77, HBA 7, HBD 3, PSA 94.92, QED 0.46
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1
InChIKey: VSJXEJIQQOXXRQ-RSXGOPAZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 532.69, ALogP 5.72, HBA 7, HBD 1, PSA 97.56, QED 0.3
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(COc2ccc(CC(=O)O)cc2)cc1
InChIKey: PASAUBNAPDAGLV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 457.53, ALogP 6.25, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc([N+](=O)[O-])ccc1CC3N(C)CC2
InChIKey: JXBAEBMIKAIUEB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to human D1 receptor
Measurement: Ki = 726 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.38, ALogP 3.36, HBA 5, HBD 0, PSA 64.84, QED 0.63
Compound (SMILES): CCCCc1nc2c(N)nc3cc(O)ccc3c2n1CC(C)C
InChIKey: PYPCPBDCDWVNSI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue cells assessed as induction of NFkappaB activation by measuring increase in SEAP level by SEAP reporter gene-based UV-vis absorbance method
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 312.42, ALogP 3.87, HBA 5, HBD 2, PSA 76.96, QED 0.75
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1cccc(CO[N+](=O)[O-])c1
InChIKey: XVRGEHOVTVRRBR-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor (unknown origin) incubated for 1 hr in presence of (+)SKF10047 by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 369.42, ALogP 2.79, HBA 5, HBD 1, PSA 84.71, QED 0.6
Compound (SMILES): COc1cc2sc(NC(=O)c3ccc(C(=O)c4ccccc4)cc3)nc2cc1Br
InChIKey: DWXRGOPEKBFEDL-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human H2009 cells non-expressing CYP4F11 assessed as reduction in cell viability incubated for 96 hrs by cell titer Glo reagent based assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 467.34, ALogP 5.55, HBA 5, HBD 1, PSA 68.29, QED 0.39
Compound (SMILES): CC(=O)N1N=C(c2cc(O)c(O)c([N+](=O)[O-])c2)CC1c1cccc(O)c1
InChIKey: KWAMWBIPMUQFIZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 85200 nM (pChEMBL 4.070000171661377)
Descriptors: MW 357.32, ALogP 2.41, HBA 7, HBD 3, PSA 136.5, QED 0.44
Compound (SMILES): CC1(C)OCC(CN2CCC(Cc3ccccc3)CC2)O1.O=C(O)C(=O)O
InChIKey: AWWPJKNPGMHHQF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-ditolylguanidine from human Sigma 2 receptor by radioligand displacement assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 289.42, ALogP 3.09, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN(CC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: GICLORHBFNVJKE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.58, ALogP 2.64, HBA 4, HBD 1, PSA 83.71, QED 0.61
Compound (SMILES): Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21
InChIKey: QNMCBWIGCQHDEC-SPRQWYLLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I84V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing protease cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.259 nM (pChEMBL 9.59000015258789)
Descriptors: MW 602.73, ALogP 4.26, HBA 7, HBD 3, PSA 115.35, QED 0.27
Compound (SMILES): O=C(CCc1ccc(Cl)cc1)C(=O)N1CCCCC1
InChIKey: TYSBFQIHZJKMFT-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.77, ALogP 2.85, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cn1nc(-c2ccnc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(NC(=O)[C@@H]2C[C@@H]2F)c1=O
InChIKey: ZGZHIZGGBVRDRN-AEFFLSMTSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood assessed as reduction in anti-IgM-stimulated CD69 expression preincubated for 1 hr followed by goat F(ab')2 anti-human IgM stimulation and measured after 18 hrs by FACS analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 536.54, ALogP 2.77, HBA 9, HBD 2, PSA 132, QED 0.4
Compound (SMILES): O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey: JMHGWNZBVSPKBH-CCEZHUSRSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin)
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.43, ALogP 4.97, HBA 3, HBD 2, PSA 78.61, QED 0.34
Compound (SMILES): C[C@@H]1CN(c2cc(=O)n(C)c3ccc(C#N)nc23)[C@@H](C)CN1Cc1ccc2c(c1)OC(F)(F)O2
InChIKey: ITSXSYKMRJAHCY-CABCVRRESA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of full length C-terminal His6tagged TVMV-His-pFBgate fused human DGK-zeta expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 467.48, ALogP 3.23, HBA 8, HBD 0, PSA 83.62, QED 0.58
Compound (SMILES): NS(=O)(=O)NNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: BYFORFAOTUSAIT-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 24 hrs by UV-spectrophotometry
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 410.19, ALogP 0.34, HBA 8, HBD 5, PSA 167.76, QED 0.2
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@]3(C)C(=O)N[C@H]3CCCNC3)cc2c1
InChIKey: LWUTYHKMOXUYAP-PPNCUWOSSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 523.66, ALogP 2.15, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2cccc(Oc3ccccc3)c2)N1
InChIKey: JYTPFHGJJBTIJW-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 282.34, ALogP 2.76, HBA 3, HBD 2, PSA 64.35, QED 0.91
Compound (SMILES): Nc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1
InChIKey: KWKHZFAYBPSEGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: Inhibition of PKD2 (unknown origin)
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): Cc1ccc(-c2ncnc(N[C@H]3CC[C@H](CN)CC3)c2O)cc1
InChIKey: VHCSLMOVMOSQMX-CTYIDZIISA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of activated factor X (unknown origin) using CH3O-CO-D-CHG-Gly-Arg-pNA-AcOH as substrate by fluorescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 3.09, HBA 5, HBD 3, PSA 84.06, QED 0.81
Compound (SMILES): O=c1sn(-c2cccc3ccccc23)c(=O)n1Cc1ccc(Cl)c(Cl)c1
InChIKey: NNPNVIGKWJGYOB-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 403.29, ALogP 4.57, HBA 5, HBD 0, PSA 44, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C1CCCN(O)C1=O
InChIKey: TVFIFFUSHZDTKT-UHFFFAOYSA-N
Target: Alpha-enolase (SINGLE PROTEIN), Homo sapiens
UniProt: P06733
Assay: Inhibition of ENO1 in wild-type human LN319 cells incubated for 5 days by crystal violet staining based spectrophotometry
Measurement: IC50 = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 423.4, ALogP 2.69, HBA 9, HBD 1, PSA 128.67, QED 0.28
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4sccc34)CC2)nc2ccc(F)cn12
InChIKey: LRAPRUKUYXVHBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5HT1A receptor (unknown origin) by calcium-dye based FLIPR assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 425.53, ALogP 3.45, HBA 7, HBD 0, PSA 45.78, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(=O)n(C)c2C)cc2cn(-c3cccnc3)nc12
InChIKey: UWPVFJXXWKDQLT-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC assessed as inhibition of DOTAP-ssRNA40 induced TNFalpha production preincubated for 30 mins followed by ssRNA40 addition measured after 20 hrs by HTRF assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 330.39, ALogP 3.4, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(Cc1ccc(OC)cc1)CC2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: TWKRUPMODSFFPO-VTIYRKAUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 637.83, ALogP 7.03, HBA 7, HBD 2, PSA 109.44, QED 0.13
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-c3cn(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: XVTKTTHBRPTSIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin)
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 509.49, ALogP 4.4, HBA 6, HBD 3, PSA 123.13, QED 0.3
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCCN2c3ccccc3CCc3ccc(Cl)cc32)cc1)NO
InChIKey: GCEWHJRVRJHDKE-OVCLIPMQSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues) expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorimetry analysis
Measurement: IC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 512.03, ALogP 4.46, HBA 5, HBD 3, PSA 98.74, QED 0.18
Compound (SMILES): CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(CNC2)C1
InChIKey: RIXOHZNIAOVPOH-OCRUZJPSSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant N-terminal His-tagged LSD1 (unknown origin) expressed in Escherichia coli expression system using ART-K(Me1)-QTARKSTGGKAPRKQLAGGK(Biotin) as substrate incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 282.43, ALogP 3.21, HBA 2, HBD 2, PSA 24.06, QED 0.87
Compound (SMILES): COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O
InChIKey: LDGAJCNFKHLQPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 339.3, ALogP 1.6, HBA 5, HBD 3, PSA 112.93, QED 0.44
Compound (SMILES): NC(=O)c1cc(Br)cc2[nH]c(-c3ccncc3)nc12
InChIKey: MFMOSBDEOQIGBY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Displacement of tracer from PKN2 (unknown origin) by TR-FRET assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.15, ALogP 2.49, HBA 3, HBD 2, PSA 84.66, QED 0.76
Compound (SMILES): COCCOc1nc(N)c2nc(O)n(Cc3ccc(C(=O)NC4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc3)c2n1
InChIKey: QKAXNCJSCUTXKM-YMOCPUBESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Agonist activity at TLR7 in mouse BMDC cells assessed as immunostimulatory activity by measuring increase in IL6 secretion incubated for 18 hrs by ELISA
Measurement: EC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 520.5, ALogP -2.28, HBA 14, HBD 7, PSA 227.56, QED 0.15
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3cccc(C)c3C)CC2)c(=O)c2cc(F)ccc12
InChIKey: AELRJPYEKUZAOQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from 5-HT2C receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 523.61, ALogP 2.54, HBA 8, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@@H]2C[C@H]2CO)cc2c1O[C@H](CF)[C@H]2c1ccccc1
InChIKey: HUPUDWCNXONDFP-PIKADFDJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.43, ALogP 2.02, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): CC(=O)N1CCC(c2nsc(Nc3ncc(Sc4ccccn4)cc3Oc3cccnc3)n2)CC1
InChIKey: RMMLINKWFXVLPJ-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase (unknown origin) in presence of 4% human serum albumin
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 505.63, ALogP 5.14, HBA 10, HBD 1, PSA 106.02, QED 0.37
Compound (SMILES): COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
InChIKey: LQXQJYORBQEGAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of V5 tagged human ASK1 expressed in HEK293T cells assessed as reduction in T848 autophosphorylation incubated for 1 hr by MSD assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 381.44, ALogP 2.79, HBA 8, HBD 1, PSA 99.75, QED 0.68
Compound (SMILES): c1ccc2cc(-c3nnc(N4CCNCC4)cc3-c3ccncc3)ccc2c1
InChIKey: QUHUYHMRDJMTMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of human p38beta
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.46, ALogP 3.77, HBA 5, HBD 1, PSA 53.94, QED 0.6
Compound (SMILES): CCC(=O)Nc1cc(Nc2nccc(-c3cn(CCCO)c4ccc(F)cc34)n2)c(OC)cc1F
InChIKey: QOLPXWZZCOBIHS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by ELISA
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 481.5, ALogP 4.86, HBA 7, HBD 3, PSA 101.3, QED 0.32
Compound (SMILES): Nc1nc(N2CCC(CNC(=O)c3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: APLWPFYUEIDGFU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241383 from human A2AR expressed in CHO cells by competitive binding assay
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 513.61, ALogP 2.22, HBA 10, HBD 3, PSA 170.33, QED 0.35
Compound (SMILES): CN(C)[C@@H]1CCc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIKey: VWXSJQBCFCSEGI-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 5.81, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CCN(C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl)C(C)C
InChIKey: SGHOOODXVAHCRQ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to human RORgamma LBD by thermofluor thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 633.54, ALogP 4.72, HBA 7, HBD 3, PSA 128.7, QED 0.35
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccc(C#N)nc23)CCN1C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: SDZJBPNDMVKIRN-GOSISDBHSA-N
Target: Diacylglycerol kinase zeta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13574
Assay: Inhibition of full length C-terminal His6tagged TVMV-His-pFBgate fused human DGK-zeta expressed in baculovirus infected Sf9 insect cells using liposome as substrate preincubated for 10 mins followed by compound addition and measured after 1 hr in presence of ATP by LIPGLO luminescence based assay
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 543.46, ALogP 5.28, HBA 7, HBD 0, PSA 88.95, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1cnc(N)c(Oc2ccc(C(=O)Nc3cccc(Cl)c3)cc2)n1
InChIKey: RQMVMSIAPOLUTD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase B (unknown origin) incubated for 30 mins by Kinase Glo luminescent assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.87, ALogP 5.03, HBA 7, HBD 2, PSA 116.16, QED 0.45
Compound (SMILES): OC1COCCC1NC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: YTLYRBAXRSFIBF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H](+)-DTG from recombinant sigma 2 receptor (unknown origin) expressed in baculovirus infected Sf9 cell membranes after 1.5 hrs by scintillation counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.37, ALogP 1.81, HBA 5, HBD 2, PSA 57.62, QED 0.88
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1
InChIKey: OUQPEHGBQGSDPM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 475.56, ALogP 4.92, HBA 4, HBD 1, PSA 75.43, QED 0.57