lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [O-][S+](c1ccccc1)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)nn1
InChIKey: SFOMGXMEEFKQRQ-YQMYHTILSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to Galectin-3 (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 533.58, ALogP -3.04, HBA 14, HBD 7, PSA 213.84, QED 0.18
Compound (SMILES): CNc1nc(N/N=C/c2cccc3ccccc23)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: QYLLDAJXAXGQDC-UVHMKAGCSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 using LRRKtide as substrate measured after 1 hrs by caliper mobility shift assay
Measurement: IC50 = 424.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 437.43, ALogP 5.27, HBA 7, HBD 3, PSA 87.12, QED 0.28
Compound (SMILES): Cn1cc(Br)cc1C(=O)NC[C@@H]1[C@@H](CNC(=O)c2ccc(Br)[nH]2)Cc2nc(N)[nH]c2[C@H]1c1c[nH]c(N)n1
InChIKey: NXOHZQPKOIIHJL-AJLCLMPTSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of recombinant Cbl-b (unknown origin) in presence of ATP incubated for 60 mins by ELISA analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 634.34, ALogP 2.27, HBA 7, HBD 7, PSA 188.32, QED 0.16
Compound (SMILES): Cc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1C(=O)O.Cl
InChIKey: XAUSADLOSKQINN-VAQOXHRHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expresssed in HEK293 cells in presence of glucose by Fluo4NW dye based FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 452.55, ALogP 6.1, HBA 4, HBD 2, PSA 61.8, QED 0.37
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)c1
InChIKey: LBVQOYBCBABATB-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): CC(C)[C@@H]1NC(=O)Cn2cc(nn2)C[C@@H](C(N)=O)NC(=O)[C@@H]2C[C@@H](CN2C(=O)c2ccccc2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)NC(=O)[C@@H](C(C)C)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: ZAPBZKBLKRCOOA-NGHPCPEPSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 (1 to 116 residues) incubated for 1 hrs by fluorescence polarization assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 1229.33
Compound (SMILES): NC(=O)[C@@H](Cc1csc2ccccc12)NC(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: UYRPLEIPEPDELZ-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of FXa (unknown origin) incubated for 30 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 407.5, ALogP 2.85, HBA 4, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): CCNC(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(F)cccc2Cl)cc1F
InChIKey: BUIVFALZEFOPQH-VIFPVBQESA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH in MOLM-13 AML cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 465.81, ALogP 5.34, HBA 3, HBD 3, PSA 79.46, QED 0.5
Compound (SMILES): CCc1nc2c(F)cc(CN3CCN(c4ccc(C#N)cn4)CC3)cc2[nH]c1=O
InChIKey: DQVMEVYMAZHWGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 4 hrs by fluorescent polarization assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 392.44, ALogP 2.21, HBA 6, HBD 1, PSA 88.91, QED 0.73
Compound (SMILES): COc1cc2c(C(=O)N3CCC(OC)CC3)cn(-c3cccc(N(C)C)c3)c(=O)c2cc1OC
InChIKey: SRONTVAZGLXGDH-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1C0
Assay: Antagonist activity at human LPA5 receptor expressed in RH7777 cells assessed as inhibition of EC80 concentration of hexadecyl LPA-induced calcium mobilization incubated for 15 mins by FLIPR method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 465.55, ALogP 3.32, HBA 7, HBD 0, PSA 73.24, QED 0.56
Compound (SMILES): C[C@@H](N)COc1cc(F)c2c(c1)CC(CN1CCC3(CC1)CN(c1cnc4c(n1)NC(=O)CO4)C(=O)O3)C2
InChIKey: AMYYSRVSJKCUAD-AAFJCEBUSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 526.57, ALogP 1.88, HBA 9, HBD 2, PSA 132.14, QED 0.58
Compound (SMILES): N[C@H](CO)Cn1ccc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1
InChIKey: NFMZFGJFKGRDBT-ZDUSSCGKSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 300 mins by fluorescence based assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 362.79, ALogP 2.85, HBA 6, HBD 2, PSA 86.19, QED 0.7
Compound (SMILES): C[C@H]1C[C@H](O)[C@@H](O)C[C@H]1OCc1cc(O)cc(Cl)c1O
InChIKey: RETFKIWRCDLFNX-GIMBAOAISA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P05804
Assay: Inhibition of Escherichia coli beta-glucuronidase assessed as reduction of p-nitrophenol release using beta-PNPG as substrate incubated for 30 mins by Spectra max microplate reader analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 302.75, ALogP 1.79, HBA 5, HBD 4, PSA 90.15, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C/CCNCCNC1C2CC3CC(C2)CC1C3
InChIKey: BSJOZSZOMSCBFP-QGMBQPNBSA-N
Target: Undecaprenyl-diphosphatase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P60932
Assay: Inhibition of UppP in Escherichia coli using FPP as substrate pretreated for 20 mins followed by FPP addition and measured after 60 mins by malachite green based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 344.59, ALogP 5.07, HBA 2, HBD 2, PSA 24.06, QED 0.43
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(C(=O)Nc4ccc(Br)cc4Cl)o3)[C@H]2SC1
InChIKey: AWAKEKGGFDHWOO-FOIQADDNSA-N
Target: Speckle-type POZ protein (SINGLE PROTEIN), Homo sapiens
UniProt: O43791
Assay: Inhibition of GST-tagged human SPOP MATH domain (28 to 166 residues) expressed in Escherichia coli BL21 CodonPlus (DE3)-RIPL cells using FITC-LACDEVTSTTSSSTA peptide as substrate assessed as inhibition of substrate binding to SPOP preincubated with compound for 30 mins followed by substrate addition and measured immediately by fluorescence polarization assay
Measurement: IC50 = 52140 nM (pChEMBL 4.28000020980835)
Descriptors: MW 552.79, ALogP 3.49, HBA 6, HBD 3, PSA 128.95, QED 0.47
Compound (SMILES): COc1ccccc1-c1ccc(-n2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)cc4)cc32)cc1
InChIKey: JRUCIIBQOMHUNP-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 505.62, ALogP 6.05, HBA 5, HBD 2, PSA 71.42, QED 0.27
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1cccc(OC)c1
InChIKey: UQIWMCHROFIGNO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as IRF3 activation by measuring ISRE-inducible SEAP activity by QUANTI-Blue assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 563.62, ALogP 3.25, HBA 10, HBD 3, PSA 164.62, QED 0.22
Compound (SMILES): C[C@@H](Nc1ccc(-c2cncc(S(C)(=N)=O)c2)cn1)c1ccc(F)cc1
InChIKey: NYGCRHAHMNMGCE-OLADXZERSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in human HEK293 cells assessed as effect on calcium flux incubated for 5 mins by FLIPR analysis
Measurement: EC50 = 927 nM (pChEMBL 6.03000020980835)
Descriptors: MW 370.45, ALogP 4.49, HBA 5, HBD 2, PSA 78.73, QED 0.69
Compound (SMILES): COc1cccc(CNCc2nn(Cc3cccc(OC)c3)c3nc(-c4ccccc4Cl)c4cc(OC)c(OC)cc4c23)c1
InChIKey: ZCTQLSFNVRFHCC-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inverse agonist activity at human KOR expressed in human HTLA cells assessed as beta arrestin-2 recruitment by ONE-Glo luciferase assay
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 609.13, ALogP 7.28, HBA 8, HBD 1, PSA 79.66, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNC(=O)c1ccc(OC)cc1
InChIKey: RLVUKDYXCIGJPI-VOTSOKGWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 545.6, ALogP 2.92, HBA 9, HBD 3, PSA 155.39, QED 0.24
Compound (SMILES): c1ccc(-c2cccc3c2CCN3c2ncnc3cc(CNC4CCOCC4)ccc23)cc1
InChIKey: VQLOXNSTZCABFD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 105 mins by HTRF assay
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 436.56, ALogP 5.26, HBA 5, HBD 1, PSA 50.28, QED 0.46
Compound (SMILES): COc1ccc2[nH]ncc2c1-c1cn(Cc2cn3cc(CNCC4(O)CCC4)ccc3n2)nn1
InChIKey: OZFSQLZXCLXACB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 458.53, ALogP 2.53, HBA 9, HBD 3, PSA 118.18, QED 0.33
Compound (SMILES): CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1C(=O)N(CCCCN3CCN(c4ccccc4F)CC3)C(=O)C12
InChIKey: OJOGIPKODKYGNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Agonist activity at Sprague-Dawley rat hippocampal membrane 5-HT1A receptor assessed as stimulation of [35S]GTPgammaS binding measured after 90 mins by scintillation counter analysis
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 591.73, ALogP 5.55, HBA 5, HBD 0, PSA 60.93, QED 0.25
Compound (SMILES): O=C(NO)c1nc(-c2ccc(COc3ccc(Br)cc3)cc2)no1
InChIKey: YYAPAXZETRKZHT-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.19, ALogP 3.2, HBA 6, HBD 2, PSA 97.48, QED 0.51
Compound (SMILES): Cc1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccc5ccccc5c4)nc32)cc1C
InChIKey: UCMFIYQMHDLOBI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 1943 nM (pChEMBL 5.710000038146973)
Descriptors: MW 518.67, ALogP 4.83, HBA 6, HBD 1, PSA 66.29, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2ccc(F)cc2)CC1
InChIKey: CDGORPLWQZYBKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2L receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): O=C(NC1CC1)c1ccc(N2CCN(Cc3ccc4cc(C(F)F)c(=O)[nH]c4c3F)CC2)c(F)n1
InChIKey: YCFFFFZWUCHYKJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of Olaparib-BDY FL from PARP1 (unknown origin) incubated for 4 hrs by FP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.47, ALogP 3.35, HBA 5, HBD 2, PSA 81.33, QED 0.41
Compound (SMILES): CCN(CC)c1nc2ccc(-c3nc(Nc4ccc(C(=O)N5CCN(C(C)=O)CC5)cn4)ncc3F)cc2s1
InChIKey: GAUZWGYSMSBRNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 548.65, ALogP 4.18, HBA 9, HBD 1, PSA 107.45, QED 0.37
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C1CC1)c1ccc(-c2nccs2)cc1
InChIKey: HSPHRWYIILVURC-SVEHJYQDSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 759.79, ALogP 5.26, HBA 8, HBD 3, PSA 160.45, QED 0.17
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2c(nnc2-c2ccoc2)C1
InChIKey: HZSQIERMGZPHHK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate by ELISA
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 470.46, ALogP 3.16, HBA 7, HBD 1, PSA 109.91, QED 0.43
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3ncncc3c2)s1
InChIKey: IEQHVJSCWCCWPO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.42, ALogP 3.11, HBA 8, HBD 1, PSA 102.78, QED 0.58
Compound (SMILES): CC(C)n1ncc2c(C(=O)Nc3ccc4ncccc4c3)cc(C3CC3)nc21
InChIKey: LMPHBCODMNKDLQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A
Measurement: IC50 = 3707 nM (pChEMBL 5.429999828338623)
Descriptors: MW 371.44, ALogP 4.69, HBA 5, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1nc(CN)cs1
InChIKey: CJYHZXQSSIVEJM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK-Blue hTLR7 cells by reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.52, ALogP 3.53, HBA 8, HBD 2, PSA 95.64, QED 0.54
Compound (SMILES): COc1ccc(Cn2nc3ccccc3c2C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)cc1
InChIKey: JICGZAMZLRFGBS-INIZCTEOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor transfected in HEK293 cells assessed as inhibition of PGE2-induced cAMP production measured for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 429.48, ALogP 4.28, HBA 5, HBD 2, PSA 93.45, QED 0.46
Compound (SMILES): CCCCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)nn3)cc2)nc2ccccc2c1=O
InChIKey: ONQMJWZMRYATGH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) by kinase glo detection reagent based assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 559.07, ALogP 4.17, HBA 9, HBD 2, PSA 135.94, QED 0.22
Compound (SMILES): CC(C)(O)[C@H](F)CNC1=C(Cl)C(=O)c2ccc(N3CC(O)C3)nc2C1=O
InChIKey: VXVQPLKHIPONBS-SNVBAGLBSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.81, ALogP 0.79, HBA 7, HBD 3, PSA 102.76, QED 0.69
Compound (SMILES): O=C(O)c1nccn1CCc1cccc(F)c1
InChIKey: OGZMRXPQHGRWQE-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (1 to 270 residues) (unknown origin) expressed in Escherichia coli Transetta (DE3) using FC5 as fluorescence substrate preincubated for 10 mins followed by substrate addition by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 234.23, ALogP 1.96, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): C[n+]1ccccc1Cl
InChIKey: ZNPNOVHKCAAQCG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 128.58, ALogP 1.16, HBA 0, HBD 0, PSA 3.88, QED 0.36
Compound (SMILES): CCOC(=O)c1nc(NCCC(C)C)c2c(C)noc2n1
InChIKey: RLXZITLICCGDEU-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 292.34, ALogP 2.56, HBA 7, HBD 1, PSA 90.14, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)ccc3[nH]2)cn1
InChIKey: YEJOSQJXMYVXFB-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 566.68, ALogP 3.33, HBA 7, HBD 4, PSA 144.85, QED 0.21
Compound (SMILES): C[C@@]12COCCN1c1nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc1N(C1CCOCC1)C2=O
InChIKey: IZCQVAPJLOTNAA-VWLOTQADSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human PC-3 cells assessed as AKT phosphorylation at S473 residue in incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.55, ALogP 2.55, HBA 7, HBD 2, PSA 108.92, QED 0.7
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCNc1ccc(Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc1)c1nnc(C)n1-2
InChIKey: JCFHQNJZGSNYNS-NWDJCJOJSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to Nano-Luc fused CRBN (unknown origin) expressed in live HEK293 cells incubated for 30 mins by NanoBRET target engagement assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 831.44, ALogP 7.33, HBA 10, HBD 3, PSA 150.68, QED 0.08
Compound (SMILES): CC1(C)CCN(Cc2ccc3nc(CNC(=O)c4cc(=O)c5c(F)cccc5o4)cn3c2)CC1
InChIKey: UHRWNHWEKLFVEL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.53, ALogP 4.13, HBA 6, HBD 1, PSA 79.85, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: UDPOYLPOECCAHB-RABCQHRBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.62, ALogP 1.37, HBA 6, HBD 3, PSA 133.91, QED 0.44
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: ZUWNQIXZIXVZHN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 492.66, ALogP 6, HBA 5, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): COc1nnc(NC(=O)c2cc(OC)c(C)cc2-c2cc(Cl)ncc2OC)s1
InChIKey: BPRLHUBMKDRLFU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 420.88, ALogP 3.84, HBA 8, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)O[C@]1(CC2=O)CN2CCC1CC2
InChIKey: ZXDAFFAXWTWGST-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor in HEK293 cells assessed as calcium mobilisation by Fluo-4 dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.33, ALogP 2.42, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCN(c1cc(-c2cccc(N(C)C(=O)c3cc(C(C)C)c(O)cc3O)c2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: HFGQPOCPRWCSRT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 680.85, ALogP 6.71, HBA 7, HBD 4, PSA 135.2, QED 0.15
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCCCC3)nc2N1C1CCCC1
InChIKey: RGLDTELFIMHCAY-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.7, ALogP 4.11, HBA 8, HBD 1, PSA 94.14, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1CCn1c(-c2cccc(-c3ccccc3)c2)n[nH]c1=S
InChIKey: AWYFFHYBDASCLI-UHFFFAOYSA-N
Target: Beta-lactamase VIM-1 (SINGLE PROTEIN), Bacteria
UniProt: Q8GDC1
Assay: Inhibition of bacterial Metallo-beta-lactamase VIM-1 (unknown origin)
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.49, ALogP 5.22, HBA 4, HBD 2, PSA 70.91, QED 0.43
Compound (SMILES): COC(=O)Nc1nc(C)c(S(=O)(=O)N2CCN(C[C@H](C)Nc3ncnc4c(-c5cccc(CN6CCCC6)c5)cccc34)CC2)s1
InChIKey: IUORYDUFAWWKJU-QFIPXVFZSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Antagonist activity at human LPA2 receptor expressed in CHO cells assessed as inhibition of LPA-induced calcium mobilization pretreated for 15 mins followed by LPA stimulation by FLIPR analysis
Measurement: IC50 = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 664.86, ALogP 4.64, HBA 11, HBD 2, PSA 132.89, QED 0.25
Compound (SMILES): C#CC(=O)N1CCC(OC(=O)NCc2ccc(C(=O)Nc3ccccc3N)cc2)CC1
InChIKey: JBLNWKAMPSRHLK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using 6-carboxyfluorescein peptide as substrate preincubated with compound followed by substrate addition by electrophoretic mobility shift assay
Measurement: IC50 = 665 nM (pChEMBL 6.179999828338623)
Descriptors: MW 420.47, ALogP 2.37, HBA 5, HBD 3, PSA 113.76, QED 0.51
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccsc2)s1
InChIKey: LTPJXOVMZJJTKU-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 3.23, HBA 7, HBD 1, PSA 77, QED 0.79
Compound (SMILES): Cc1nc(-c2cc(I)c3c(c2)CCC(C)(C)O3)sc1C(=O)O
InChIKey: MKCCJHKOXXYOBM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO measured after 30 mins
Measurement: IC50 = 1.87 nM (pChEMBL 8.729999542236328)
Descriptors: MW 429.28, ALogP 4.52, HBA 4, HBD 1, PSA 59.42, QED 0.71
Compound (SMILES): O=c1[nH]cnc2c(Sc3ccccc3CO)c[nH]c12
InChIKey: BKFOSTZJVNGDOE-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.32, ALogP 1.89, HBA 4, HBD 3, PSA 81.77, QED 0.68
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OCC(=O)Nc4ccc(C)nc4)c3)n2)cc1
InChIKey: PZKFDHPHZGEYMK-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to His-tagged recombinant human TIM3 expressed in HEK293 cells assessed as dissociation constant by sensor chip immobilization based SPR analysis
Measurement: Kd = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.44, ALogP 4.13, HBA 7, HBD 1, PSA 99.37, QED 0.48
Compound (SMILES): Cc1n[nH]c2c1[C@@H](O)[C@H](n1nnc3ccccc31)[C@@H](c1ccccc1C(F)(F)F)N2
InChIKey: WQXWBNBDLKFNNM-KZNAEPCWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Chaperone activity at GCase N370S GBA mutant in patient derived fibroblast cells using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate incubated for 5 days by fluorescence based analysis
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 414.39, ALogP 3.92, HBA 6, HBD 3, PSA 91.65, QED 0.46
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccc(Cl)cc3)c(O)ccc12
InChIKey: WMCHJNXKGAIFNI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 2, PSA 79.54, QED 0.55
Compound (SMILES): Fc1cccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIKey: KKNYBANUNOSKQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant PLK4 incubated for 1 hrs by LanthaScreen Eu kinase FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 382.46, ALogP 4.35, HBA 6, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): Cc1nn(CC[Se][Se]CCn2nc(C)c3ccccc32)c2ccccc12
InChIKey: PUSMTINPXLXYNU-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.34
Compound (SMILES): CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CS[C@H]5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1
InChIKey: CTSDMCNSBRVZGJ-UMSFTDKQSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by kinome scan assay
Measurement: IC50 = 3.69 nM (pChEMBL 8.430000305175781)
Descriptors: MW 728.77, ALogP 6.31, HBA 9, HBD 2, PSA 108.5, QED 0.13
Compound (SMILES): CN1CCN(c2ccc(CNc3cnc4[nH]cc(-c5cncc(F)c5)c4c3)cc2)CC1
InChIKey: HUYFQJWMCOBPQL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.5, ALogP 4.13, HBA 5, HBD 2, PSA 60.08, QED 0.51
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)nc(Cc1ccc(OC(=O)N(C)Cc3ccccc3)cc1)n2CCC(C)C
InChIKey: HQVRKEQGOOXDCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Pseudo-irreversible inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method based UV analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.71, ALogP 6.79, HBA 5, HBD 0, PSA 67.67, QED 0.21
Compound (SMILES): CCCOc1cc2c(cc1O)[C@@H]1Cc3ccc(O)c(OCC)c3CN1CC2
InChIKey: JHLIBYXPSIHAKP-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibition constant
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.46, ALogP 3.94, HBA 5, HBD 2, PSA 62.16, QED 0.84
Compound (SMILES): Nc1cc(Br)c(Br)cc1NC(=O)c1ccc(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: KUYUIWDQPGTZOT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) preincubated for 20 mins followed by [gamma-33P]ATP addition measured after 120 mins in presence of ATP by Hot-SpotSM kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 667.15, ALogP 6.58, HBA 5, HBD 5, PSA 142, QED 0.15
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=CC(/C=C/c3ccccc3)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1
InChIKey: CFRQBHZOCGBWDS-RMKNXTFCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 416.4 nM (pChEMBL 6.380000114440918)
Descriptors: MW 510.6, ALogP 2.41, HBA 6, HBD 3, PSA 152.66, QED 0.44
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CCCC3NCC1CCNCC1
InChIKey: QAXJJBDQLDTBPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to recombinant BRD3-ET domain (unknown origin) expressed in Escherichia coli Rosetta (DE3) pLysS assessed as dissociation constant by 19F- NMR analysis
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 301.41, ALogP 3.27, HBA 2, HBD 3, PSA 39.85, QED 0.81
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)CCOCCOCCOCCC(=O)N2CCN(c3cc(-c4n[nH]c5ccc(OC6(C)CC6)cc45)ncn3)CC2)C(C)(C)C)cc1
InChIKey: ZIOHMKWARLLSFY-VWVWLQDFSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in insect cells using LRRKtide as substrate measured after 1 hr by Adapta TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1009.24
Compound (SMILES): Cn1ncc2c(Nc3cccc(Cl)c3)nc(NCC3(N)CC3)nc21
InChIKey: MXVWKBRZMWUWLF-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.82, ALogP 2.66, HBA 7, HBD 3, PSA 93.68, QED 0.66
Compound (SMILES): CCOC(=O)c1cnc(Nc2ccc(Br)cc2)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: IFXNRYOGPUIRES-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 525.43, ALogP 2.9, HBA 8, HBD 5, PSA 137.5, QED 0.16
Compound (SMILES): CC1C(=O)N(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc2cc(Cl)c(Oc3ccsc3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LWYHQAQEEJWYRM-DBGWXCEJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in human HEK293 cells co-expressing CRE-driven luciferase reporter gene assessed as luciferase activity incubated for 5.5 hrs by Steady-Glo based luciferase assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1295.31
Compound (SMILES): O=C(Nc1ccc(F)c2ncn(Cc3ccccc3C(F)(F)F)c(=O)c12)c1cc(Cl)c(O)c(Cl)n1
InChIKey: KLOIBXQUGBQRDW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 527.26, ALogP 5.26, HBA 6, HBD 2, PSA 97.11, QED 0.28
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1Cn1cnc2c(NCc3ccccc3I)nc(Cl)nc21
InChIKey: LTLXRDGYWDTXHB-TVJKQAJBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 511.75, ALogP 2.68, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): Cc1cc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1F
InChIKey: WOUAOSFFETUWBI-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 27 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NS67
Assay: Agonist activity at CLuc-tagged human GPR27 expressed in HEK293 cells incubated for 10 mins by beta-arrestin 2 recruitment based firefly luciferase complementation assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 418.88, ALogP 4.84, HBA 3, HBD 2, PSA 75.27, QED 0.62
Compound (SMILES): CC(CC(=O)O)c1ccc(OCc2ccc3c(-c4ccccc4O)nn(C4CCCC4)c3c2)cc1
InChIKey: LHEOCJVGPSJPML-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at human CMKLR1 expressed in CHO-K1 cells co-expressing Galpha-16 assessed as change in intracellular calcium concentration incubated for 30 mins in presence of chemerin-9 by FLIPR calcium 5 assay
Measurement: IC50 = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 470.57, ALogP 6.68, HBA 5, HBD 2, PSA 84.58, QED 0.3
Compound (SMILES): CC(C)=C[C@@H]1C[C@@H]([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]23C)[C@H](O)O1
InChIKey: SLGYTUAMAYATHT-SETACZCPSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha transfected in HEK293T cells co-expressing ABCA1 assessed as increase in luciferase activity measured after 18 hrs by reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.7, ALogP 6.85, HBA 3, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)c1ccccc1)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: OEOCOYGMMCQQSA-OTURBBJLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 using MOCAc-Pro-Leu-Gly-Leu-A2pr-(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 803.26, ALogP 2.24, HBA 8, HBD 6, PSA 234.17, QED 0.15
Compound (SMILES): COc1cc(C2CCN(CC3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YROLXKJYDUJWRK-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal flag-tagged NanoLuc fused ALK kinase domain (1072 to 1410 residues) (unknown origin) expressed in mouse BaF3 cells assessed as reduction in BRET signal incubated for 2 hrs in presence of CPD-1571 tracer by NanoBRET assay
Measurement: IC50 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 855.42, ALogP 5.83, HBA 13, HBD 3, PSA 183.24, QED 0.14
Compound (SMILES): CCN(c1ccc2c(C(F)(F)F)cc(=O)n(CC(C)C)c2c1)c1ccc(C(=O)O)cn1
InChIKey: UAQFYZKWYQRQSW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to RXRalpha-LBD (unknown origin) assessed as dissociation constant by FRET assay
Measurement: Kd = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.43, ALogP 4.93, HBA 5, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn([C@H](CC#N)C2CCCC2)c1
InChIKey: FEQOESZUGZISHK-GOSISDBHSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) incubated for 45 to 120 mins in presence of ATP by Kinase-Glo luminescent assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 376.47, ALogP 3.77, HBA 8, HBD 1, PSA 97.24, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc3cc(O)c(O)cc3o2)cn1
InChIKey: AHRLMVZLPWBZEY-WIOPSUGQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease expressed in Escherichia coli using Arg-Glu-(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys-(DABCTL)-Arg as substrate preincubated with compound for 20 to 30 mins followed by substrate addition and measured after 10 mins by FRET analysis
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 583.66, ALogP 3.3, HBA 9, HBD 4, PSA 162.43, QED 0.18
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cc(-c4nc5ccccc5[nH]4)n[nH]3)cc2)CC1
InChIKey: OYUAMDGBOAEJOY-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 401.47, ALogP 2.96, HBA 5, HBD 3, PSA 92.94, QED 0.49
Compound (SMILES): CCc1ncc(-c2cc(C)no2)c([C@@H]2CCCN(CC(=O)N3CCOCC3)C2)n1
InChIKey: ASLVPINRVZODSB-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant incubated for 120 mins in presence of haloperidol by microbeta scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.5, ALogP 2.04, HBA 7, HBD 0, PSA 84.59, QED 0.76
Compound (SMILES): COc1ccc(-c2[nH]c3c(c2CC#N)c(=O)oc2ccccc23)cc1
InChIKey: FBNGOQQNPQLQFD-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate
Measurement: IC50 = 48650 nM (pChEMBL 4.309999942779541)
Descriptors: MW 330.34, ALogP 4.02, HBA 4, HBD 1, PSA 79.02, QED 0.58
Compound (SMILES): Cc1ccc2c(C3=C(c4ccccc4[N+](=O)[O-])C(=O)NC3=O)cn(CCCn3ccnc3)c2c1
InChIKey: BCCZMMRTMFKVTL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.47, ALogP 3.71, HBA 7, HBD 1, PSA 112.06, QED 0.26
Compound (SMILES): FC(F)Oc1cc(-n2cc(COc3ccncn3)nn2)ccc1Cl
InChIKey: SPDPFUVSKRIMJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: NMDA receptor FLIPR assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 353.72, ALogP 2.89, HBA 7, HBD 0, PSA 74.95, QED 0.68
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4cccc(Br)c4)c(F)c3)c2cc1OC
InChIKey: AVMXGDDTUNKALM-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 512.34, ALogP 6.59, HBA 5, HBD 2, PSA 81.71, QED 0.3
Compound (SMILES): CC1(N)CCN(c2cnc3c(Sc4ccccc4Cl)n[nH]c3n2)CC1
InChIKey: UVMSWNKXHCSARG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of wild-type full-length SHP2 (unknown origin) expressed in Escherichia coli BL21(DE3) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 374.9, ALogP 3.48, HBA 6, HBD 2, PSA 83.72, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(NCCO)n2Cc2ccccc2Br)n(C)c1=O
InChIKey: PHBHRLXWRPDPFP-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of PCSK9 transcriptional activity in human HepG2 cells stably expressing luciferase reporter plasmid containing PCSK9 promoter assessed as decrease in luciferase activity incubated for 24 hrs by Luciferase assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 408.26, ALogP 0.65, HBA 8, HBD 2, PSA 94.08, QED 0.65
Compound (SMILES): N#Cc1ccc(N(Cc2c(F)cc(OS(N)(=O)=O)cc2F)n2cnnc2)cc1
InChIKey: DJQMWZJZNORWBM-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 406.37, ALogP 1.48, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): Oc1cc(F)ccc1CNc1ncccc1-c1nc2ccccc2s1
InChIKey: LOZQWZVQORTZEE-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Binding affinity at Caspase 6 (1 to 293) C163A mutant (unknown origin) expressed in Escherichia coli BL21-Gold (DE3) by SPR response measured
Measurement: Kd = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 351.41, ALogP 4.82, HBA 5, HBD 2, PSA 58.04, QED 0.55
Compound (SMILES): Clc1ccc2oc(Cn3ccnc3)cc2c1
InChIKey: HVRARRCEUTWKMG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 3899.42 nM (pChEMBL 5.409999847412109)
Descriptors: MW 232.67, ALogP 3.33, HBA 3, HBD 0, PSA 30.96, QED 0.68
Compound (SMILES): COCC(=O)N(CC(C)N1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: GCLCLSUKBRHAKY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu-opioid receptor (unknown origin) expressed in CHO cells assessed as inhibition of intracellular cAMP production measured after 45 mins by HTRF-based assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 2.27, HBA 5, HBD 0, PSA 48.91, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(N(C)c4ccnc(Nc5ccc(CS(C)(=O)=O)cc5)n4)cc3)c2)CC1
InChIKey: HKWWFBIVSCKLOB-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 628.76, ALogP 4.56, HBA 9, HBD 3, PSA 139.87, QED 0.24
Compound (SMILES): O=c1cc(OCCCN2CCC(NCc3ccccc3)CC2)c2ccc(Br)cc2o1
InChIKey: VUPOVEFYHCERDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 22660 nM (pChEMBL 4.639999866485596)
Descriptors: MW 471.39, ALogP 4.58, HBA 5, HBD 1, PSA 54.71, QED 0.39
Compound (SMILES): COC(=O)CCCCC(=O)N(c1ccc(Cl)cc1)C(C(=O)c1ccc(Cl)cc1)c1ccc(F)cc1Cl
InChIKey: LJIIXLYZLDHBJU-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (1 to 118 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr measured by fluorescence polarization assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 550.84, ALogP 7.48, HBA 4, HBD 0, PSA 63.68, QED 0.15