lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCn1cnn2c(-c3ccc(OCC4CC4)c(Cl)c3)cnc2c1=O
InChIKey: XNNSKVJIUGGOOM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at mGluR2 receptor (unknown origin) assessed as glutamate-induced [35S]GTPgammaS binding
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 372.86, ALogP 3.8, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C2CC2)[nH]c1=O
InChIKey: SOJWNXMPMGCISG-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 389.41, ALogP 3.38, HBA 6, HBD 1, PSA 97.11, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: MXCFMEPMGHRUBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 191.3 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.61, ALogP 6.46, HBA 6, HBD 2, PSA 73.39, QED 0.25
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CSSC(C)(C)[C@@H](NC(=O)CN)C(=O)N2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: KBYKNURYHVCNGZ-UWFMDPGOSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 1718.72
Compound (SMILES): Brc1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: DOHLUHMLJZLAIB-JTQLQIEISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 13750 nM (pChEMBL 4.860000133514404)
Descriptors: MW 309.21, ALogP 2.88, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): O=C(c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)N1CCCC1
InChIKey: FDQOCICYXGNLGG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 379.46, ALogP 5.2, HBA 3, HBD 0, PSA 46.09, QED 0.49
Compound (SMILES): CNC(=O)COc1ccc(C2=C(C#N)C3N=C4C=CC=CC4N3C(NC(=O)c3cccc(C[C@H](N)C(=O)O)c3)=C2C#N)cc1
InChIKey: AUYQRICOEPWGIG-VSRGENKSSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of LAT1 in human MCF7 cells assessed as inhibition of leucine uptake
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 589.61, ALogP 1.8, HBA 9, HBD 4, PSA 193.93, QED 0.34
Compound (SMILES): CCOCC(Oc1c(C)cccc1Cl)N1CCN(c2ccccc2OC)CC1
InChIKey: FHEDHTCLJLQVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to 5-HT7R (unknown origin) assessed as inhibition constant
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.94, ALogP 4.22, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): CNC(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1
InChIKey: YHYRUQPHDXKLHX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6B (SINGLE PROTEIN), Homo sapiens
UniProt: O15054
Assay: Inhibition of human KDM6B preincubated for 15 mins followed by substrate addition and measured after 5 mins using H3(21-44)K27Me3-GK-biotin peptide as substrate by AlphaScreen-based assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 344.33, ALogP 0.7, HBA 6, HBD 5, PSA 140.65, QED 0.52
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(-c3ccccc3)[nH]c2=O)[nH]1
InChIKey: SOGLRFYVWLNDOX-IAPPQJPRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 557.74, ALogP 5.64, HBA 5, HBD 3, PSA 110.95, QED 0.24
Compound (SMILES): O=C(c1ccc2ncc(-c3nccs3)nc2c1)N1CCCCC1
InChIKey: KGYZEHVIBRFIHL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 324.41, ALogP 3.38, HBA 5, HBD 0, PSA 58.98, QED 0.72
Compound (SMILES): COc1ccc(Nc2cc(C)nc(Nc3ccc(-c4cc5ccccc5o4)cc3)n2)cc1
InChIKey: MOZKZRLOVLUQOM-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using FRET-GABARAPL2 as peptide incubated for 30 mins by FRET assay
Measurement: IC50 = 17820 nM (pChEMBL 4.75)
Descriptors: MW 422.49, ALogP 6.69, HBA 6, HBD 2, PSA 72.21, QED 0.32
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)[C@@H](C)N1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MGHQUQFYCDXKHU-MRXNPFEDSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): C#Cc1ccc(-c2cnco2)cc1
InChIKey: CYRYZDZQFDRTHD-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 169.18, ALogP 2.32, HBA 2, HBD 0, PSA 26.03, QED 0.61
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1CNC(=O)CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC1=O)C(C)C
InChIKey: OWXLZXYNCAFGAK-ZGCVOUGASA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 1863.98
Compound (SMILES): CC(C)C[C@H](NC(=O)OC1CC2CCC(C1)N2C(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: MUGMTSGNWGIKNT-VPKFJELRSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 638.74, ALogP 1.68, HBA 9, HBD 5, PSA 200.67, QED 0.21
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN3CCN(c4ccccc4F)CC3)n2)cc1
InChIKey: UHNUMVMPDKNPFZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of human ENT1 transfected in nucleoside transporter-deficient pig PK-15 cells assessed as inhibition of [3H]-uridine uptake by liquid scintillation counter analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 409.47, ALogP 2.67, HBA 8, HBD 2, PSA 92.43, QED 0.64
Compound (SMILES): CC(C)(C)CN(Cc1ccc(-c2ccccc2)cc1)c1nccc(C#N)n1
InChIKey: TVEKAFPPBUQYEZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of Cathepsin K (unknown origin) assessed as inhibition of AFC release using sequence LR labelled with AFC as substrate by fluorescence based analysis
Measurement: IC50 = 235.2 nM (pChEMBL 6.630000114440918)
Descriptors: MW 356.47, ALogP 5.07, HBA 4, HBD 0, PSA 52.81, QED 0.64
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1C#N
InChIKey: JBKRLZPXWNTYBD-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 437.38, ALogP 4.67, HBA 5, HBD 1, PSA 87.88, QED 0.5
Compound (SMILES): CCN1/C(=C/C(C)=O)Sc2ccc(OC(=O)OCCOCCNC(=O)c3cc4c(OC(=O)N(C)C)cccc4[n+](C)c3)cc21.COS(=O)(=O)[O-]
InChIKey: ZSFKPACEHFMZRW-JCDSVUNTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 623.71, ALogP 4.05, HBA 10, HBD 1, PSA 127.59, QED 0.11
Compound (SMILES): CCOC(=O)c1cc2c(OC(=O)N(C)C)cccc2[n+](C)c1.O=C([O-])C(F)(F)F
InChIKey: SBWCVIYAUXAVCQ-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 303.34, ALogP 1.9, HBA 4, HBD 0, PSA 59.72, QED 0.64
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)c(I)c3)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC1=O)C(C)(C)SSC[C@@H](NC(=O)CN)C(=O)N2
InChIKey: LXOJMUDEINCKIT-RJRAAHCASA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in xenopus oocytes assessed as inhibition of Ach- induced response at -70 mV holding potential and measured for 1 to 5 days in presence of Ach stimulation by voltage-clamp based electrophysiological method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1718.72
Compound (SMILES): C#CCNCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: MRDFLBINVZYMRB-XYOKQWHBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 317.33, ALogP 1.81, HBA 6, HBD 1, PSA 92.55, QED 0.29
Compound (SMILES): N#Cc1c(N)nc(N)nc1N1CCC[C@H]1c1nc(NCc2ccc(C(=O)NO)cc2)c2c(Cl)cccc2n1
InChIKey: MMUAFQBBIIYDRW-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 530.98, ALogP 3.18, HBA 11, HBD 5, PSA 191.99, QED 0.18
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(-c4ncco4)ccc3c2)[nH]1
InChIKey: DEPGTCNZKXMKRK-VPUSJEBWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 568.72, ALogP 6.1, HBA 7, HBD 2, PSA 117.01, QED 0.2
Compound (SMILES): CN(CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: MHNJFYNTZCXCAI-FMIVXFBMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.48, ALogP 0.81, HBA 9, HBD 2, PSA 165.98, QED 0.19
Compound (SMILES): CCCCCC12CCC(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@H]3CCNC3=O)(CC1)CC2
InChIKey: UYCGANVIMDDJSZ-FSHLPJKKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 505.7, ALogP 4.26, HBA 5, HBD 3, PSA 113.6, QED 0.24
Compound (SMILES): COc1ccc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cn1
InChIKey: HWPQFLCEGSDUHA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 348.41, ALogP 3.33, HBA 5, HBD 0, PSA 68.21, QED 0.73
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCCN2C(O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VXBYMHXPTRQQNM-RGHFUTQCSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 2166.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC2CCC1C2)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O
InChIKey: SUXXLPVLPGMTJN-JOKKSQGBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLpro using FAM-SAVLQ/SG-QXL520 as substrate measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 421.54, ALogP 1.77, HBA 5, HBD 3, PSA 113.6, QED 0.47
Compound (SMILES): C#CCNCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: HYLXXMMNQVHYMK-CPNJWEJPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 378.45, ALogP 3.48, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CCCCn1nnc(-c2ccc(NC(=O)Nc3ccccc3C(F)(F)F)cc2)n1
InChIKey: QCWLKGWNCQNZFM-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant DDX3X (unknown origin) helicase activity using dsRNA as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 404.4, ALogP 4.8, HBA 5, HBD 2, PSA 84.73, QED 0.62
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CCO)CC(=O)NCc2cccc(Cl)c2F)c2ccccc12
InChIKey: SXUVGZOFHFQLJM-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464.). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 461.88, ALogP 1.06, HBA 6, HBD 3, PSA 130.55, QED 0.44
Compound (SMILES): CC1(C)CN(c2cc(Br)cc3[nH]ncc23)CCN1S(C)(=O)=O
InChIKey: BIIWYCXHBSDMMY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 387.3, ALogP 2.19, HBA 4, HBD 1, PSA 69.3, QED 0.86
Compound (SMILES): COC(=O)C1CC2CSCN2C12C(=O)Nc1ccc(NCc3ccc([N+](=O)[O-])cc3OCC(=O)O)cc12
InChIKey: JPJKFRDTRPWLGR-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using [3H]-Ac-CoA as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Flashplate assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 528.54, ALogP 2.39, HBA 10, HBD 3, PSA 160.34, QED 0.26
Compound (SMILES): Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)N3CCC(C)CC3)CC2)cc1
InChIKey: QYSLZCLCXOHHLJ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 394.54, ALogP 1.53, HBA 4, HBD 1, PSA 72.96, QED 0.82
Compound (SMILES): CN(C)CC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIKey: QTUMMRJKZUHCTH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS and nigericin-stimulated human PBMC cells assessed as reduction in IL-1beta release preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with nigericin for 1.5 hrs by ELISA analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.57, ALogP 1.94, HBA 7, HBD 2, PSA 105.56, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)C1=C(O)C(=O)N(c2nc3ccccc3s2)C1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: XKEHPAPOIOAUSS-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of wild type his tagged Escherichia coli K12 MurA using UDP-N-acetylglucosamine as substrate preincubated with substrate for 30 mins prior to compound addition for 15 mins followed by DTT and PEP addition and measured after 30 mins by malachite green based microplate reader analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 508.98, ALogP 6.45, HBA 7, HBD 1, PSA 92.87, QED 0.32
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIKey: HEKDMTVECYGBQO-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 606.55, ALogP 1.81, HBA 7, HBD 1, PSA 119.57, QED 0.49
Compound (SMILES): COc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(S(C)(=O)=O)[nH]c1=O
InChIKey: DLUFNMHOXXLNFY-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.44, ALogP 1.91, HBA 8, HBD 1, PSA 131.25, QED 0.62
Compound (SMILES): CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)cc1Br)CC2
InChIKey: YKFJVSDDEAVOIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) phosphorylation expressed in mouse BaF3 cells by fluorescence based microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 617.96, ALogP 6.94, HBA 7, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): Cc1nc(N2CCN(C)CC2)ncc1Nc1nc(N)c(C(=O)c2c(Cl)cccc2Cl)s1
InChIKey: WIZPFVWZYLEGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Inhibition of N-terminus or C-terminus NLuc fused CDK11A (unknown origin) transfected in HEK293 cells by NanoBRET assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.41, ALogP 3.86, HBA 9, HBD 2, PSA 100.27, QED 0.53
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2c2nc3ccccc3[nH]2)c(F)c1
InChIKey: WAYYBPOBBZQPQM-MGPLVRAMSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 overexpressing CHO cells assessed as reduction in intracellular cAMP level incubated for 30 mins by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.33, ALogP 2.85, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3cccc(N=C=S)c3)[nH]c2c1=O
InChIKey: ZSFCIKCVGRJBFS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane preincubated for 4 hrs followed by [3H]PSB-603 addition and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 327.37, ALogP 2.22, HBA 6, HBD 2, PSA 95.9, QED 0.57
Compound (SMILES): NC(=O)c1cccc(-c2cnc(Nc3ccc(-c4ccsc4)cn3)nc2Nc2cccc(C(F)(F)F)c2)c1
InChIKey: NGACBAAYLMDCFT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 532.55, ALogP 6.87, HBA 7, HBD 3, PSA 105.82, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cn1cc(COc2ccc(/C=C/C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)nn1)C(N)=O
InChIKey: LXBSCBRRLRYLDH-MGUHWJCKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 1223.18
Compound (SMILES): CCCN(CCCCOCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)C[C@@H](C)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: KBDZFZJFGKYVBZ-KLSSUPLUSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant HDAC5 (unknown origin) using Boc-Lys(TFA)-AMC as substrate by fluorescence based plate reader assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1075.26
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CCc3ccccc3)C(=O)OC(C)(C)C)n2)cc1
InChIKey: AMYOIXCWRVZQCH-NRFANRHFSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 462.55, ALogP 4.33, HBA 8, HBD 3, PSA 118.13, QED 0.4
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)NC)cc3)c2)CC1
InChIKey: AXJMHYVIDULUSR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding affinity to S1PR1 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 548.66, ALogP 6.36, HBA 5, HBD 2, PSA 83.14, QED 0.31
Compound (SMILES): c1ccc2c(c1)CN1Cc3cc(OCCCN4CCCCC4)ccc3N=C21
InChIKey: ODPBEOCHSYLAAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 361.49, ALogP 4.35, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccccc3Br)nc3[nH]ncc23)n[nH]1
InChIKey: QBAVYNAZOYZQRG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) incubated for 60 mins by time-resolved HTRF assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.26, ALogP 3.5, HBA 6, HBD 4, PSA 107.2, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1CCC(=O)NNC(=O)CC#N)c1cccc2ccccc12
InChIKey: IWVZXRROWRFCKB-QGZVFWFLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 428.49, ALogP 3.32, HBA 4, HBD 3, PSA 111.09, QED 0.5
Compound (SMILES): O=C(c1ccco1)N(Cc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: BRSYPDLBVOONCG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHO-K1 cell membranes incubated for 90 mins measured by MicroBeta scintillation counter method
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 388.51, ALogP 4.63, HBA 3, HBD 0, PSA 36.69, QED 0.59
Compound (SMILES): CCC(=O)N1CC[C@H](Oc2ncnc3sc(-c4cnc(OC)c(C#N)c4)cc23)C1
InChIKey: YQAPCEAOGDFWRN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 409.47, ALogP 3.02, HBA 8, HBD 0, PSA 101.23, QED 0.64
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)CC1
InChIKey: OIGPEQNRULEJRG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type EGFR (695 to end residues) expressed in baculovirus-infected Sf9 cells using poly (4:1 Glu,Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 387.42 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.41, ALogP 1.99, HBA 7, HBD 2, PSA 100.96, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c([18F])c2-c2ccccc2)cc1
InChIKey: FUHLJNQTSZQWBE-SJPDSGJFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 385.34, ALogP 3.34, HBA 4, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): CCOc1ccc(-c2cn(-c3ccc(CN4CC(C(=O)OC)C4)cc3)nn2)cc1
InChIKey: UXVDRVYHVVIJDC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter HEK 293 EDG1 Total GPCR Internalization cells assessed as receptor internalization incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 2.94, HBA 7, HBD 0, PSA 69.48, QED 0.58
Compound (SMILES): CCCCCCCCCCCOc1cccc(CCC(=O)NC[C@@H](O)COP(=O)(O)OC[C@H](NC(=O)CC)C(=O)O)c1
InChIKey: GUBNCIVJPQSDPX-RSXGOPAZSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Mus musculus
UniProt: Q3U507
Assay: Agonist activity at mouse GPR174 transfected in human HEK293FT cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release incubated for 90 mins by TGFalpha shedding assay
Measurement: EC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 616.69, ALogP 4.12, HBA 8, HBD 5, PSA 180.72, QED 0.08
Compound (SMILES): O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2
InChIKey: OTVIWYGIKNJZKP-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity against human P2X4R stably transfected in human 1321N1 cells incubated for 30 mins by Fura-2 AM staining based calcium influx assay
Measurement: IC50 = 3763 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.34, ALogP 2.45, HBA 6, HBD 2, PSA 102.73, QED 0.5
Compound (SMILES): Fc1ccc(Oc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: DBSWGVOQPUBSRF-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.33, ALogP 4.63, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): CNC(=O)c1cc(Nc2ccccc2)cc(-c2ccnc(NC(C)=O)c2)c1
InChIKey: DSGDCYXAMTWRRD-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)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.42, ALogP 3.81, HBA 4, HBD 3, PSA 83.12, QED 0.65
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C4CN(C)C4)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: WFNHWZJHEKXXQV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of pBTK in human whole blood
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 502.67, ALogP 3.57, HBA 8, HBD 1, PSA 82.42, QED 0.53
Compound (SMILES): CCOc1ccc(Nc2ncnc3[nH]ccc23)cc1
InChIKey: PXXWFJIPORGVTM-UHFFFAOYSA-N
Target: Tau-tubulin kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ55
Assay: Inhibition of recombinant human TTBK2 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 254.29, ALogP 3.1, HBA 4, HBD 2, PSA 62.83, QED 0.75
Compound (SMILES): O=C(NC1CCCNC1)c1cccc(Nc2ncc(Cl)c(N3CCCC3c3cccc(F)c3)n2)c1
InChIKey: NOWAWLXYDFVEIE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495, ALogP 4.84, HBA 6, HBD 3, PSA 82.18, QED 0.45
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)CS(=O)(=O)[C@@](C)(CF)C(=N)N3)c2)cn1
InChIKey: DDJPZDFVKYYYNV-OALUTQOASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293 cells expressing human APP with Swedish and London familial AD mutation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.47, ALogP 1.82, HBA 7, HBD 3, PSA 134.13, QED 0.63
Compound (SMILES): CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(F)c4)c3n2)C1
InChIKey: FEEPTSMFTAGCEQ-VERVWZFWSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylation of eIF2alpha by cellular assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 545.44, ALogP 4.26, HBA 9, HBD 2, PSA 110.51, QED 0.39
Compound (SMILES): COc1cc(F)cc([C@@H](C)NC(=O)N2CCN(c3ccncc3F)C[C@H]2C)c1
InChIKey: XBIGUIIBZSJSRE-ZIAGYGMSSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of full length recombinant N-terminal GST-tagged human PKG expressed in baculovirus infected Sf9 insect cells using RSK as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.43, ALogP 3.35, HBA 4, HBD 1, PSA 57.7, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(-c2ccsc2)cnc1Nc1ncc(Cl)c(Nc2cccc(C(F)(F)F)c2)n1
InChIKey: LHNBRBPQHIBQIE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate pretreated for 1 hr followed by substrate addition and incubated for 60 mins by microplate reader assay
Measurement: IC50 = 197.3 nM (pChEMBL 6.710000038146973)
Descriptors: MW 492.87, ALogP 6.67, HBA 8, HBD 2, PSA 105.87, QED 0.23
Compound (SMILES): O[C@H]1[C@@H](O)CO[C@@H]1Cn1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21
InChIKey: YNJLPUNKRNXONY-SCRDCRAPSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 501.71, ALogP 1.82, HBA 8, HBD 3, PSA 105.32, QED 0.36
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3sc(-c4cnc(OC)c(C(F)(F)F)c4)cc23)C1
InChIKey: RHMKXLYOCTYFMV-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 451.47, ALogP 4.2, HBA 7, HBD 1, PSA 80.24, QED 0.63
Compound (SMILES): CCc1c(CC(N)=O)c2c(OCC(=O)O)cccn2c1Cc1cccc2ccccc12
InChIKey: HXRHONCNLACEKH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group IIA phospholipase A2 preincubated with compound for 10 mins followed by enzyme addition and measured after 30 mins by PC/DOC assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.48, ALogP 3.74, HBA 4, HBD 2, PSA 94.03, QED 0.46
Compound (SMILES): CN(CCN)c1cnc(-c2cccc(Cl)c2Cl)c(N)n1
InChIKey: WWYZVUKLCBUJFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 PTP domain (237 to 535 residues) using DiFMUP as substrate preincubated for 30 mins and followed by substrate addition and measured by microplate reader method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.2, ALogP 2.43, HBA 5, HBD 2, PSA 81.06, QED 0.91
Compound (SMILES): Cl.Clc1ccc2[nH]c3c(c2c1)CCNC3c1ccncc1Cl
InChIKey: VJMGDLPALUOJRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 318.21, ALogP 4.1, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC[C@H](OCc3cccc(C)n3)C2)cc1F
InChIKey: SMKLTJRVTOAKBR-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: IC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 344.43, ALogP 3.72, HBA 4, HBD 0, PSA 34.59, QED 0.8
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(NS(=O)(=O)C(F)(F)F)cc1
InChIKey: KIHPBFYSAWGQEL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Displacement of [3H]-dexamethasone from rat glucocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.37, ALogP 4.27, HBA 2, HBD 1, PSA 46.17, QED 0.9
Compound (SMILES): COc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCN(C(=O)NC(C)(C)C)CC3)c2)c(OC)c1
InChIKey: KMTDLBRMZRXZBM-NDEPHWFRSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 650.8, ALogP 3.2, HBA 7, HBD 4, PSA 167.15, QED 0.19
Compound (SMILES): [2H]C([2H])(C1CCOCC1)N1CCC2(CC1)C[C@H]2CNc1ccc(-c2cc(F)cc(F)c2F)nn1
InChIKey: KRMYNVCNISSHTN-AZIOYXGJSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Inhibition of human muscarinic acetylcholine M4 receptor expressed in CHO cells co-expressing Gqi5 in the presence of acetylcholine at EC80 concentration by calcium mobilization assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 446.52, ALogP 4.5, HBA 5, HBD 1, PSA 50.28, QED 0.66
Compound (SMILES): Clc1cnc(Br)nc1-n1ccc2ncccc21
InChIKey: YPDJEJUMGXEYFM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of N-terminal His-Smt-tagged MSK1 C-terminal kinase domain (414 to 738 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using FAM-PSKPAATRKRRWSAPESR-NH2 as substrate preincubated for 1 hr followed by substrate addition and measured after 70 mins in presence of 5 uM by ADP-Glo kinase assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.55, ALogP 3.23, HBA 4, HBD 0, PSA 43.6, QED 0.65
Compound (SMILES): O=C(O)c1ccc(-c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cc1
InChIKey: LEHAVESJYADTSX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity to GluK1 receptor (unknown origin)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 282.25, ALogP 1.58, HBA 3, HBD 3, PSA 103.02, QED 0.62
Compound (SMILES): C[C@]1(N)CCN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C1
InChIKey: RWKREBASWIVRFR-DEOSSOPVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 412.47, ALogP 4.23, HBA 5, HBD 2, PSA 94.62, QED 0.53
Compound (SMILES): CN1CCC(NC(=O)c2cccc(Nc3ncc(Cl)c(NCc4cccc(F)c4)n3)c2)CC1
InChIKey: BGTCQMOKELTTDL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 468.96, ALogP 4.45, HBA 6, HBD 3, PSA 82.18, QED 0.48
Compound (SMILES): CC(C)c1cnc(N2CCC2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: SCVDBJNKZKCFPQ-DVECYGJZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 451.55, ALogP 3.8, HBA 8, HBD 2, PSA 90.3, QED 0.61
Compound (SMILES): Cc1nc2cc(NC(=O)CCOCCOCCOCCNC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ccc2n1Cc1ccc(C(=O)NO)cc1F
InChIKey: JWSWTFCHCVJBEB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 (1 to 1215 residues) using Z-Lys(Ac)-AMC as substrate preincubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 1314 nM (pChEMBL 5.880000114440918)
Descriptors: MW 831.81, ALogP 1.63, HBA 14, HBD 5, PSA 245.82, QED 0.04
Compound (SMILES): O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: YMADNUCXSKBZJT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 408.77, ALogP 4.75, HBA 3, HBD 3, PSA 86.88, QED 0.58
Compound (SMILES): O=C1CSc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
InChIKey: WMSOXFNMLZYNTB-CWJUMGKGSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity incubated for 25 min by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.53, ALogP 1.99, HBA 9, HBD 2, PSA 107.37, QED 0.57
Compound (SMILES): Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
InChIKey: VMGLHACLWFOJMH-PXNSSMCTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 568.96, ALogP 4.15, HBA 9, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(CNCc2cccs2)cc1
InChIKey: GJNDVFBPCAHZQU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL (Z-(Ac)Lys-AMC as substrate incubated for 20 mins and measured by homogenous fluorescence assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.33, ALogP 2.16, HBA 4, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(C)c(Nc4ccc5cn[nH]c5c4)n3)cc2)CC1
InChIKey: XPIJYXJOPYOBMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRbeta (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 428.54, ALogP 4.29, HBA 7, HBD 3, PSA 85, QED 0.42
Compound (SMILES): O=C(O)c1ccc2c(c1)Oc1ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nc1C(F)=C2
InChIKey: BBESGANVRPQFJB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells by luciferase reporter assay
Measurement: EC50 = 102.23 nM (pChEMBL 6.989999771118164)
Descriptors: MW 539.35, ALogP 7.77, HBA 6, HBD 1, PSA 94.68, QED 0.27
Compound (SMILES): O[C@@H](CN1[C@@H]2CC[C@H]1C/C(=C\c1ccc(Cl)cc1)C2)c1ccccc1
InChIKey: ZXOFCYGYTNTVAK-LGNPHWTCSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in rat liver membrane measured after 120 mins by microbeta counting analysis
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 353.89, ALogP 5.08, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): Nc1cccn([C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)c1=O
InChIKey: IYBHFZISLRFUPL-JBACZVJFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal 6-His-tagged recombinant SARS CoV-2 3CL protease expressed in Escherichia coli BL21-Gold DE3 cells by FRET assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 493.56, ALogP 0.67, HBA 7, HBD 4, PSA 152.39, QED 0.34
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: PKYYZQOBCGJFPK-CURYUGHLSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 314.39, ALogP 1.72, HBA 2, HBD 4, PSA 108.19, QED 0.37
Compound (SMILES): c1cc2c(cc1OCCCN1CCCCC1)CN1CCCCC1=N2
InChIKey: WHVZYWOSAKGOJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 327.47, ALogP 3.97, HBA 4, HBD 0, PSA 28.07, QED 0.77
Compound (SMILES): CC(C)c1ccc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@](C)(O)[C@@H](F)C4)n3)cc12
InChIKey: CDURQNGJJQWXCB-ADDBBOADSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 556.71, ALogP 4.06, HBA 9, HBD 2, PSA 111.55, QED 0.44