lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)CCCc1ccccc1)C(=O)N1CCC[C@H]1c1ncc[nH]1
InChIKey: ZUMRDUIEPXGSQY-RDJZCZTQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 354.45, ALogP 2.6, HBA 3, HBD 2, PSA 78.09, QED 0.8
Compound (SMILES): C#CCN(CC#C)c1ccc2c(C)cc(=O)oc2c1
InChIKey: MTQOMLUWOIURKW-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived full length fluorescein-labeled IGLV6-57 expressed in Escherichia coli BL21 (DE3) measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.28, ALogP 2.17, HBA 3, HBD 0, PSA 33.45, QED 0.62
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccccc2Cl)CC1
InChIKey: SSYYHFMSWWIADT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 439.91, ALogP 5.41, HBA 3, HBD 1, PSA 45.23, QED 0.68
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F
InChIKey: ATCXERIXZNOCPX-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 461.42, ALogP 4.79, HBA 4, HBD 1, PSA 75.43, QED 0.54
Compound (SMILES): CC(C)(O)c1cccc(-n2cc(F)c3cnc(Nc4ccc(N5CCNC6(CC6)C5)cc4)nc32)n1
InChIKey: IHUGVYIBZUCCAS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 incubated for 40 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 473.56, ALogP 3.87, HBA 8, HBD 3, PSA 91.13, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MXJPOFBPCRQRTD-IRTLDGDBSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1693.99
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: YTPUBRQZAIZAFZ-AZBDZEDCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 470.57, ALogP 4.59, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)C(c2ccc(Cl)cc2)C1=O
InChIKey: QYQJYIXAKHPKTG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 expressed in Escherichia coli using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 351.83, ALogP 3.52, HBA 4, HBD 1, PSA 74.68, QED 0.35
Compound (SMILES): COc1ncc(C2=CCOCC2)cc1S(=O)(=O)Nc1cncc(C#CCN2C[C@@H](C)O[C@@H](C)C2)c1
InChIKey: BHKDTJDECRFNNM-KDURUIRLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His6-tagged full length P110delta/full length untagged human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 498.61, ALogP 2.55, HBA 8, HBD 1, PSA 102.88, QED 0.61
Compound (SMILES): CC(C)(C)Oc1ncncc1CNc1cc(N[C@H]2CC[C@@H](O)CC2)c(C#N)cn1
InChIKey: YTCNCUIPQVXVOR-CALCHBBNSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.5, ALogP 3.25, HBA 8, HBD 3, PSA 115.98, QED 0.68
Compound (SMILES): N#Cc1ccc2ncnc(NCCc3ccc4cc(C(=O)N5CCOCC5)ccc4c3)c2c1
InChIKey: YYKNXRLEIIIMFO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 437.5, ALogP 3.78, HBA 6, HBD 1, PSA 91.14, QED 0.51
Compound (SMILES): O=C(NCc1ncc(F)cc1F)c1cnc(N2CCC(N3CCCC(COC4CCC4)C3)CC2)s1
InChIKey: KMNWWCLNNWZFIT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of human alpha 2C adrenergic receptor expressed in CHO-K1 cells coexpressing Gaq and aequorin assessed as suppression of noradrenaline-induced intracellular calcium release by bioluminescence assay
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 505.64, ALogP 4, HBA 7, HBD 1, PSA 70.59, QED 0.59
Compound (SMILES): Cl.Nc1c2c(nc3ccc(Br)cc13)CCCC2
InChIKey: MDJWPTPEQNDAHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 277.17, ALogP 3.46, HBA 2, HBD 1, PSA 38.91, QED 0.8
Compound (SMILES): Oc1ccc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cc1
InChIKey: GVQSROMOXGBVJP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 287.32, ALogP 4, HBA 3, HBD 2, PSA 61.8, QED 0.59
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C)n1
InChIKey: VGPGNWPIKCWAKB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 449.44, ALogP 3.63, HBA 7, HBD 2, PSA 106.85, QED 0.6
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCC(=O)COc3cccc2c3)cc1OC
InChIKey: CQYMGEZWICPCQG-TWBLSBBDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 743.89, ALogP 7.41, HBA 10, HBD 0, PSA 119.06, QED 0.22
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccccc5S(C)(=O)=O)c4n3)cc2)CC1
InChIKey: HAECDISWOBBHQP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 493.66, ALogP 4.65, HBA 8, HBD 1, PSA 78.43, QED 0.42
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIKey: RDIXAZIBXPHGNJ-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 351.43, ALogP 3.7, HBA 2, HBD 3, PSA 56.92, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccn2c(NC34CC5CC(CC(C5)C3)C4)c(CCc3ccccc3)nc2c1
InChIKey: VKLALWPAQHCINZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of His-tagged CBP (unknown origin) using biotinylated-H3K56ac peptide as substrate incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 466.63, ALogP 6.77, HBA 5, HBD 1, PSA 55.36, QED 0.34
Compound (SMILES): OB1OC(c2cccs2)c2ccccc21
InChIKey: GCXLARMWTQLWFL-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial Beta-lactamase TEM-1 (24 - 286) (unknown origin) expressed in Escherichia coli Transetta (DE3)
Measurement: IC50 = 6970 nM (pChEMBL 5.159999847412109)
Descriptors: MW 216.07
Compound (SMILES): C[C@](O)(CNc1nc[nH]n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LVETWOCHLUUZNS-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Inhibition of [3H] MIB binding to rat prostate androgen receptor LBD by competitive binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.29, ALogP 1.5, HBA 6, HBD 4, PSA 126.72, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc4ccccc4s3)CC2)cc1
InChIKey: ARJDDVIWZWJQDI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34.8 nM (pChEMBL 7.460000038146973)
Descriptors: MW 429.52, ALogP 2.15, HBA 5, HBD 1, PSA 100.78, QED 0.69
Compound (SMILES): O=C(Nc1nc2ccc(-c3cccnc3)cc2s1)[C@@H]1C[C@@H]1F
InChIKey: KMJNDHMLCCSUIL-NEPJUHHUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.36, ALogP 3.65, HBA 4, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): COc1ccc(C)c2c1CC1(C(=O)N(C)C(=O)N1C)C1=C2C(=O)c2[nH]cc(CCNCc3ccccc3C)c2C1=O
InChIKey: ADNXWKRLCNNMEC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 242.1 nM (pChEMBL 6.619999885559082)
Descriptors: MW 552.63, ALogP 3.62, HBA 6, HBD 2, PSA 111.81, QED 0.36
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(C(N)=O)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H]2C[C@@H](C(F)(F)F)CN2C(=O)[C@H](CCCCN)NC1=O
InChIKey: BEALCFXPAFWOAM-NZGSBNGHSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 22 to 24 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 1160.33
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)C1COc2ccccc2C1
InChIKey: SGUFDWCVFBWDSB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI-TN- 5B1-4 insect cells using kynuramine as substrate preincubated for 10 mins in presence of substrate followed by enzyme addition and measured every minute for 30 mins by spectrophotometry analysis
Measurement: IC50 = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.19, ALogP 4.18, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(Cl)c3)cncc2-c2nc3cc(F)ccc3[nH]2)CC1
InChIKey: NSIHZAYEDUOSFO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SSTR2 expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by GloSensor cAMP Assay
Measurement: EC50 = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 439.9, ALogP 5.15, HBA 4, HBD 2, PSA 70.83, QED 0.46
Compound (SMILES): O=C(N[C@@H](CCCCN[C@@H]1C[C@H]1c1ccccc1)C(=O)NCc1cccc(C(F)(F)F)c1)c1ccc(-c2ccccc2)cc1
InChIKey: SVRXJVGEJNTFDZ-XFCANUNOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal hexahistidine-tagged human LSD1 (1 to 852 amino acids) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate preincubated for 5 mins followed by substrate addition and measured for 30 mins by peroxidase-coupled method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 599.7, ALogP 7.1, HBA 3, HBD 3, PSA 70.23, QED 0.14
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](Cc1ccccc1)N1C[C@@H](C(C)C)N(CC23CC4CC(CC(C4)C2)C3)C1=N
InChIKey: KFKTTWFWSXHPDS-WGFPFELBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 601.93, ALogP 6.07, HBA 3, HBD 3, PSA 72.69, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1c[n+](C)ccc1n2CCC(=O)N1c2ccccc2Sc2ccccc21.[I-]
InChIKey: KVNGRUIHOVASGF-UHFFFAOYSA-M
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1-1a/NR2A receptor expressed in transgenic mouse fibroblast cells assessed as inhibition of L-glutamate-induced excitotoxicity by measuring LDH activity by cell based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 466.59, ALogP 5.85, HBA 4, HBD 0, PSA 38.35, QED 0.31
Compound (SMILES): Cn1nc(C(=O)Nc2ccccc2Cl)cc1C(=O)O
InChIKey: TWVGGGWFDGMLEB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.68, ALogP 2.02, HBA 4, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: KGLAXECQSDAPBR-HEUXDZRISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1772.1
Compound (SMILES): O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1C1CC(F)(F)C1)C23
InChIKey: IBCGCBLFZUYFEO-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of biotinylated H3K27Me3 peptide (19 to 33 residues) binding to His-tagged EED (1 to 441 residues) (unknown origin) preincubated for 15 mins followed by H3K27Me3 addition and measured after 30 mins by alphascreen competition binding assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 576.5, ALogP 3.9, HBA 7, HBD 1, PSA 82.42, QED 0.56
Compound (SMILES): COc1nc(C2=NOCC(c3ccc(F)c(Cl)c3)N2)ccc1-n1cnc(C)c1
InChIKey: CVLLIWGXQNSEIU-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.83, ALogP 3.4, HBA 7, HBD 1, PSA 73.56, QED 0.72
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)N1CC(F)(F)C1
InChIKey: GPQNWPWHLVOFIB-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH expressed in Escherichia coli BL21-DE3 using L-dihydroorotate as substrate by steady-state DCIP method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.29, ALogP 3.56, HBA 2, HBD 1, PSA 48.99, QED 0.66
Compound (SMILES): Cn1nc2cc(-c3ccc(-c4cnc(N5CCN[C@@H](C6CC6)C5)nn4)c(O)c3)cnc2n1
InChIKey: XPFXECYOGIGZKR-LJQANCHMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 429.49, ALogP 1.78, HBA 10, HBD 2, PSA 117.77, QED 0.5
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(CCc3cccc(F)c3)nc21
InChIKey: AOUSHKXYCFIKLF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.38, ALogP 3.04, HBA 5, HBD 0, PSA 52.71, QED 0.57
Compound (SMILES): NC[C@H](NC(=O)C(=O)NCc1ccc(Cl)c(F)c1)c1ncc(CO)s1
InChIKey: QVKPOBNDMAVCHS-LBPRGKRZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 subtype B #11578 harboring pseudotyped Env pWEAUd15.410.5017 infected in human TZM-bl cells assessed as reduction in viral infection pretreated for 30 mins before viral infection and measured after 3 days by luciferase based single cycle infection assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 386.84, ALogP 0.86, HBA 6, HBD 4, PSA 117.34, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccncc1-c1ccc2cc[nH]c2c1)N1CCOCC1
InChIKey: DLQKPCPZDVPGAD-ONEGZZNKSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 333.39, ALogP 3.1, HBA 3, HBD 1, PSA 58.22, QED 0.75
Compound (SMILES): FC(F)(F)Oc1cccc(-c2ccc3ncc4nnc(C5CCOCC5)n4c3c2)c1
InChIKey: LVDVUOBGQYBTCL-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK (unknown origin) using biotin-PEG2-TWSLPLSQDSASE-amide as substrate incubated for 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 414.39, ALogP 4.74, HBA 6, HBD 0, PSA 61.54, QED 0.48
Compound (SMILES): COc1ccc(CC(=O)NCCc2c[nH]c3c2C(=O)C2=C(C3=O)c3c(C)ccc(OC)c3CC23C(=O)N(C)C(=O)N3C)cc1
InChIKey: JGEPVTBMRIREBP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human N-terminal His-tagged IDO1 expressed in Escherichia coli assessed as formation of N'-formyl-kynurenine using D-tryptophan as a substrate by methylene blue based assay
Measurement: IC50 = 330.3 nM (pChEMBL 6.480000019073486)
Descriptors: MW 596.64, ALogP 2.89, HBA 7, HBD 2, PSA 138.11, QED 0.4
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1ccc(F)c(c1)C(=O)NCc1ccc(s1)-c1ncnc3c(C)c-2sc13
InChIKey: WHJIHZSXTQRCNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 567.65, ALogP 4.98, HBA 9, HBD 2, PSA 123.17, QED 0.29
Compound (SMILES): COc1ccc(OC)c(-c2ncc(S(=O)(=O)c3ccc(C(C)(C)C)cc3)n2C)c1
InChIKey: YMBFKDRMKPVFMS-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.53, ALogP 4.23, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: VNIRWICCNVEOGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): Nc1ccccc1Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: WKPBYMCNAUHTCJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 370.46, ALogP 4.47, HBA 3, HBD 4, PSA 82.94, QED 0.38
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NCC[C@@H]2CNCCO2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: WIXUVHPFMARONI-FUHWJXTLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.52, ALogP 2.13, HBA 8, HBD 2, PSA 103.19, QED 0.56
Compound (SMILES): COc1ccc(Nc2nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc3ccsc23)cc1
InChIKey: SEVCWPSGDGBBNK-BJMVGYQFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of LPS induced NO-dependent iNOS activity in mouse RAW 264.7 cells preincubated for 1 hrs followed by LPS stimulation and measured after 24 hrs by Griess reagent based assay
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 449.53, ALogP 5.64, HBA 8, HBD 1, PSA 74.73, QED 0.37
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2ncc(Cl)c(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: GTMQIKCQGDSJKP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 448.75, ALogP 6.53, HBA 5, HBD 2, PSA 59.07, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc2cc(C(=O)O)c(=O)oc2c2cc(C(=O)O)c(=O)oc12
InChIKey: CMQPAVILLUFNAX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 408.32, ALogP 2.97, HBA 7, HBD 2, PSA 144.25, QED 0.38
Compound (SMILES): CC(C)(C)C(=O)CNc1cccc(S(N)(=O)=O)c1
InChIKey: PHDGOHCUXHUAGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 343.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.35, ALogP 1.36, HBA 4, HBD 2, PSA 89.26, QED 0.86
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1C(F)(F)F
InChIKey: VOXAOWRBMMYUGR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 496.44, ALogP 5.64, HBA 5, HBD 2, PSA 97.75, QED 0.34
Compound (SMILES): NCCCC1(C(=O)O)CCCCP1(=O)O.O=C(O)C(F)(F)F
InChIKey: FFWSKXWONZITCN-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of recombinant human activated TAFI incubated for 45 mins using hippuryl-arginine as substrate by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 235.22, ALogP 1, HBA 3, HBD 3, PSA 100.62, QED 0.63
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cnccc43)C[C@@H]21
InChIKey: XPWLJXVUAOISOS-WZAZPGKFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using tryptophan as substrate incubated for 24 hrs by RFMS assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 394.91, ALogP 4.49, HBA 4, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(=O)N(C)CC)cc(CCCCC)cc1OC(=O)N(C)CC
InChIKey: PQWMLYNOSZRGOH-BJKOFHAPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.68, ALogP 7.34, HBA 4, HBD 0, PSA 59.08, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C
InChIKey: TWICEDCIGPDBRX-FSGKJDCBSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: Binding affinity to human IL-17A assessed as dissociation constant in PBS-T measured after 60 mins by Biolayer interferometry
Measurement: Kd = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1534.87
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CCC4)C3)ncnc21
InChIKey: JLHUINFRYGKMQX-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.49, ALogP 2.42, HBA 8, HBD 1, PSA 101.72, QED 0.69
Compound (SMILES): Cc1ccc(-n2cc(C(=O)Nc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIKey: RZCGAQJBVPAAHR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42 ) (unknown origin) self aggregation measured after 24 hrs by thioflavin-T fluorescence method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 458.36, ALogP 4.45, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): NCCNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIKey: IZTPYWCVQLUFKA-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of human CLK2 incubated for 2 hrs
Measurement: IC50 = 19.64 nM (pChEMBL 7.710000038146973)
Descriptors: MW 391.86, ALogP 3.87, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CCc1nc2c(C)cc(-c3ccc(CN4CCN(CCO)CC4)cc3)cn2c1NC(=O)NCc1ccc(OC)c(Cl)c1
InChIKey: QMXYBFGUVQTRCZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 591.16, ALogP 4.97, HBA 7, HBD 3, PSA 94.37, QED 0.24
Compound (SMILES): N#Cc1ccc(Nc2ncnc3ccc(-c4ccc(C(=O)N5CCNCC5)cc4)nc23)cc1
InChIKey: STQNTZGKYOJTGA-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of MKN1 (unknown origin) in presence of ATP by HTRF assay
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 435.49, ALogP 3.35, HBA 7, HBD 2, PSA 106.83, QED 0.51
Compound (SMILES): Cc1c(-c2ccc3c(c2)OCCO3)cccc1C(F)(F)Oc1cc(OCc2ccnc(C#N)c2)c(CN2CCCC[C@H]2C(=O)N[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl
InChIKey: MKGPPPNTNCSALX-BDBOVMRISA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 28.83 nM (pChEMBL 7.539999961853027)
Descriptors: MW 837.27, ALogP 4.33, HBA 13, HBD 5, PSA 196.09, QED 0.14
Compound (SMILES): CCc1cccc(CC)c1-n1c(C=C(C)C)c(C(=O)N2CCNC(C(=O)O)C2)cc(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIKey: BKMWGHILZLPBQX-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 5 mins by diaphorase/resazurin-coupled system
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.2, ALogP 6.33, HBA 7, HBD 2, PSA 104.53, QED 0.24
Compound (SMILES): Cc1cc2nc(C(F)(F)F)c(-c3cnn(CC(F)(F)C(F)(F)F)c3)c(=O)n2cc1Cl
InChIKey: CZIUPLPUVPKKLP-UHFFFAOYSA-N
Target: Acyl-CoA (8-3)-desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O60427
Assay: Inhibition of Delta-5-desaturase (unknown origin) expressed in HEK2936E cell membrane incubated for 1 hr by DGLA-CoA and Arachidonyl-CoA mass spectrometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 460.71, ALogP 4.74, HBA 5, HBD 0, PSA 52.19, QED 0.53
Compound (SMILES): O=C(O)c1cc2c(ccc3cc(C(=O)O)c(=O)oc32)oc1=O
InChIKey: PLCUPSAHNNURAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 302.19, ALogP 1.3, HBA 6, HBD 2, PSA 135.02, QED 0.53
Compound (SMILES): CCCCCCCS(=O)(=O)N[C@H](C(=O)NCc1ccc(C(N)=O)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: NDRLUSLSYOPAQK-NDEPHWFRSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 551.71, ALogP 4.61, HBA 5, HBD 3, PSA 127.59, QED 0.22
Compound (SMILES): CCOC(=O)c1cc(C)c(C(=O)OCCCCCCCCCCCCCC[n+]2ccc(/C=C/c3cc4c5c(c3O)CCCN5CCC4)cc2)c(O)c1.[Br-]
InChIKey: XOKVAPHVUGJHHA-UHFFFAOYSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol as substrate preincubated for 2 mins followed by substrate addition by UV-Vis spectrophotometry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 711.96, ALogP 9.28, HBA 7, HBD 2, PSA 100.18, QED 0.07
Compound (SMILES): CNc1nc(C)c(-c2nc(Nc3cccc(N4CCNCC4)c3)ncc2C)s1
InChIKey: GZDFPDSMIHMTRU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.54, ALogP 3.41, HBA 8, HBD 3, PSA 78, QED 0.61
Compound (SMILES): Nc1nc(Cl)c2nc(O)n(Cc3ccc(Cl)c(Cl)c3)c2n1
InChIKey: OWOKTERNACGBKN-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of PU-H71-FITC3 binding to recombinant full length TRAP1 (unknown origin) incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 76.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.59, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5ccc6ccccc6c5)c4n3)cc2)CC1
InChIKey: MECCZDJAXPDMTC-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 465.63, ALogP 6.4, HBA 6, HBD 1, PSA 44.29, QED 0.33
Compound (SMILES): C=CCc1c(-c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)oc(=O)c2ccccc12
InChIKey: PRBUNROIHJUCTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B (unknown origin) using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 431.51, ALogP 5.3, HBA 4, HBD 1, PSA 76.38, QED 0.42
Compound (SMILES): NCCCCc1cn(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)c(-c4ccccc4)s3)c(OCCN3CCNC3=O)c2)nn1.O=C(O)C(F)(F)F
InChIKey: ZFGUUNXZCRFJPM-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His-tagged Leishmania infantum TryR oxidoreductase activity expressed in Escherichia coli BL2(DE3) using TS2 as substrate by spectrophotometric assay
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 655.83, ALogP 7.08, HBA 8, HBD 2, PSA 111.19, QED 0.13
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNCCC(N)=O)n2)cn1
InChIKey: QFKKOFUPKNKJBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 107.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 408.39, ALogP 1.77, HBA 8, HBD 4, PSA 141.64, QED 0.44
Compound (SMILES): COc1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIKey: YRCFENOUYKXRHH-HWWDLCQESA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells using PAMCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 50 mins by fluorescence assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.49, ALogP 2.8, HBA 5, HBD 1, PSA 84.52, QED 0.85
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2cc3ccccc3c3ccccc23)c1
InChIKey: HYDISGZXIDDXOR-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 5.63, HBA 5, HBD 0, PSA 57.01, QED 0.29
Compound (SMILES): CCOc1ccc(CNCCOc2cccc3c2ccn3S(=O)(=O)c2ccccc2)cc1
InChIKey: LBOPVBNPFMAZKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in CHO-K1 membrane incubated for 60 mins by solid scintillation counting analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.56, ALogP 4.45, HBA 6, HBD 1, PSA 69.56, QED 0.36
Compound (SMILES): Cn1cc2c(-c3cc(F)c(CN4Cc5nc[nH]c5C4=O)c(F)c3)cccc2n1
InChIKey: MTURDRWABRJXPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine M1 receptor expressed in CHO cells in presence of acetylcholine at EC20 concentration by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.37, ALogP 3.4, HBA 4, HBD 1, PSA 66.81, QED 0.59
Compound (SMILES): O=C(O)c1cc(COc2ccc(C(F)(F)F)cc2Cl)ccc1Cl
InChIKey: KKYCJQVUSKNTPT-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.13, ALogP 5.29, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): Cc1ccc(C2=C(C#N)C(=O)NC(C)(c3ccc(C)cc3)C2)cc1
InChIKey: LOOLUTAGRGNFEY-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 316.4, ALogP 4.02, HBA 2, HBD 1, PSA 52.89, QED 0.91
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C(C)(C)C)cc1
InChIKey: ICJLVEDZUWXKMG-JLFJFYKSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 673.92, ALogP 3.8, HBA 8, HBD 7, PSA 182.88, QED 0.12
Compound (SMILES): NS(=O)(=O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: PKPLGKVAJMCSQQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 291.31, ALogP 2.02, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1
InChIKey: CSFFZKHZGKXOLD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant USP7 catalytic domain (unknown origin) using UbA10 as substrate incubated with substrate for 75 mins followed by compound addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 479.89, ALogP 3.66, HBA 5, HBD 1, PSA 75.43, QED 0.62
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1cnn(C(F)F)c1)CC2
InChIKey: STEMYWNWXSDYTI-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.81, ALogP 3.1, HBA 5, HBD 1, PSA 63.05, QED 0.89
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCC5)cc4Cl)CC3)noc2c1
InChIKey: HBSZYLFXYCHZJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 472, ALogP 5.86, HBA 5, HBD 0, PSA 41.74, QED 0.38
Compound (SMILES): Cc1c(NC(=O)c2cccnc2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: WLFXHPGDCRVXQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 533.59, ALogP 4.8, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCN)NC(=O)[C@@H]1CNC(=O)c2cc3cc(c2)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc4ccccc4c2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCNC3=O)C(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(N)=O
InChIKey: TUVGTYYRIZRACC-BKQSFJETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His6-tagged KRas G12V mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells assessed as reduction in Ras/GST-fused Raf RBD interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 2226.93
Compound (SMILES): Cc1ccnc(C(C)C)c1-n1c(=O)nc(N2CCN(C(=O)[C@@H]3O[C@H]3CN3CCCCC3)C[C@@H]2C)c2cc(Cl)c(-c3ccccc3F)nc21
InChIKey: OJAFWZHRWAPFKD-WMVJKMFWSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP-bound KRAS G12C mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS-mediated nucleotide exchange pretreated with KRAS for 5 mins followed by incubation with SOS (564 to 1049 residues) and GTP for 30 mins and later incubated with GST-tagged cRAF (1 to 149 residues) for 10 mins by AlphaLISA assay
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 674.22, ALogP 5.36, HBA 9, HBD 0, PSA 99.99, QED 0.24
Compound (SMILES): Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(O)cc3)(C(F)(F)F)C2)cc1
InChIKey: YRRCXVKRBPKGJX-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 > 2050 nM (pChEMBL 5.688000202178955)
Descriptors: MW 372.35, ALogP 3.96, HBA 3, HBD 2, PSA 73.12, QED 0.84
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(-c2ccccc2)c1)C(=O)O
InChIKey: QGVNUYNSVZPTSH-LGAPAYSVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1591.89
Compound (SMILES): O=C(O)CCNC(=S)NCCCNc1nc(NCc2ccccc2)ncc1[N+](=O)[O-]
InChIKey: GYRMINWVBRMFEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 433.49, ALogP 1.74, HBA 8, HBD 5, PSA 154.34, QED 0.14
Compound (SMILES): O=C(O)CCc1nc(-c2ccc(Cl)cc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: FVWUMHZBINFJDG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human RXRalpha transfected in human HEK293T cells co-expressing pFR/pRL-Luc incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.66, ALogP 5.99, HBA 3, HBD 1, PSA 63.33, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N/N=C(/CS(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
InChIKey: JUGGQEDMUHVUJO-GFMRDNFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 428.9, ALogP 4.33, HBA 5, HBD 2, PSA 95.83, QED 0.43
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCOc3cccc2c3)cc1OC
InChIKey: GWXXZRRJFTVQCB-LSFNHRITSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP51 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 715.88, ALogP 7.84, HBA 9, HBD 0, PSA 101.99, QED 0.22
Compound (SMILES): Cn1cc(-c2ccc(-c3cnc4ccc(-c5ccc(S(C)(=O)=O)cc5)cn34)s2)cn1
InChIKey: VZBFKQDEKONIOW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5' FAM-EPLYWSFPA peptide as a substrate in the presence of ATP incubated for 60 mins by microfluidics assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 434.55, ALogP 4.53, HBA 7, HBD 0, PSA 69.26, QED 0.42
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4cc(F)c(Cl)c(F)c4)CC3)c2n1
InChIKey: GFQDXSUJWFUHQT-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 446.93, ALogP 4.37, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): FC(F)(F)Oc1ccc(Nc2nc(Cl)nc(Sc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: AVKQDZZGNXTGNU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as increase in Ach-induced current at -90 mV membrane potential by two electrode voltage-clamp assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.79, ALogP 6.34, HBA 6, HBD 1, PSA 59.93, QED 0.44