lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cc3ccc(OCCCCn4cc(CNC(=O)CCCCC5CCSS5)nn4)cc3oc2=O)cc1
InChIKey: ZJJDCZAMSDWKAH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 608.79, ALogP 6.25, HBA 10, HBD 1, PSA 108.48, QED 0.1
Compound (SMILES): CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CNCC(=O)Nc2cccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c2)cc1
InChIKey: XZUDPTJWYNWMBO-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-labeled geldanamycin binding to recombinant HSP90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 853.4, ALogP 8.13, HBA 13, HBD 7, PSA 220.7, QED 0.05
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3cccc(Cl)c3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: ZLMVJRZMWYRZHL-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 537.07, ALogP 4.96, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc3c(c2)B(O)OC3)cc1
InChIKey: YXDUCEZSXPKKPH-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Candida glabrata CBS 138
UniProt: Q6FTL6
Assay: Inhibition of Candida glabrata Nce103 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 329.15
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1cccc(-c2cccc(N)n2)c1
InChIKey: NAKYNJKKYDJABY-AWEZNQCLSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FXH2
Assay: Inhibition of Staphylococcus aureus LeuRS expressed in Escherichia coli M15 cells assessed as reduction in ATP consumption
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 362.46, ALogP 1.51, HBA 6, HBD 3, PSA 128.17, QED 0.71
Compound (SMILES): O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)C1CCCN1C(=O)OCc1ccccc1
InChIKey: BILMCBQAMUKVRN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 596.04, ALogP 2.93, HBA 10, HBD 2, PSA 148.11, QED 0.34
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccccc3F)cc21
InChIKey: FMLRUHQFPJCTNZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1434 nM (pChEMBL 5.840000152587891)
Descriptors: MW 392.39, ALogP 4.78, HBA 5, HBD 1, PSA 73.58, QED 0.51
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccc(C#N)cc3C2=O)CN1
InChIKey: GGSBCIHJHQMJEB-KBMIEXCESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 585.66, ALogP 3.16, HBA 7, HBD 1, PSA 105.46, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCC(=O)NCCCCC(=O)N[C@H](CCCCNC(=O)CCCCNC(=O)CNC(=O)[C@@H](Cc1cccc2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: JQBYONWPMFMXHD-SFELZCCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human DOR expressed in CHO cell membranes after 80 mins by scintillation counting analysis
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1385.63
Compound (SMILES): CCOc1ccccc1N1CCN=C1c1ccc(S(N)(=O)=O)cc1
InChIKey: LVVOAGXWCMWRSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2299.7 nM (pChEMBL 5.639999866485596)
Descriptors: MW 345.42, ALogP 2, HBA 5, HBD 1, PSA 84.99, QED 0.9
Compound (SMILES): CCS(=O)(=O)c1ccc([C@@H](NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: GXGDUSSGELSHSV-AREMUKBSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at biotinylated HN-Avi-MBP-TCS-human RORgammat (258 to 518 residues) assessed as inhibition of biotinylated SRC-1 peptide NCOA1 (677 to 700 residues) recruitment incubated with coactivator peptide 15 mins before enzyme addition and further incubated for 1 hr by HTRF-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 633.67, ALogP 5.9, HBA 8, HBD 2, PSA 123.69, QED 0.21
Compound (SMILES): Cc1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: XUIOPOJBANRNNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.47, ALogP 4.95, HBA 9, HBD 2, PSA 114.91, QED 0.17
Compound (SMILES): O=C(O)[C@@H]1CCCN(CCC#Cc2ccc(/N=N/c3ccccc3)cc2)C1
InChIKey: WUOGDMCTFYTJQA-FYTMPNSFSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 361.44, ALogP 4.64, HBA 4, HBD 1, PSA 65.26, QED 0.62
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)NC(=S)N3)CCCC2
InChIKey: QIFFNLGFMAGFRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BChE using butyrylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 3.07, HBA 3, HBD 3, PSA 62.97, QED 0.7
Compound (SMILES): CCCS(=O)(=O)N[C@@H]1CCN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1=O
InChIKey: RUCFYHPHUVZJBB-CYXNTTPDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.66, ALogP 3.47, HBA 4, HBD 1, PSA 69.72, QED 0.63
Compound (SMILES): O=C(O)C1CC1c1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: FSTPDNMLAIYLTA-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 276.32, ALogP 1.66, HBA 4, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccccc4Cl)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: PQNPSDFWMXINJO-BIZUNTBRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 599.14, ALogP 6.32, HBA 6, HBD 2, PSA 91.62, QED 0.14
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)c1
InChIKey: CUMFGWIRHJJSSZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(COc6cccc(C(F)(F)F)c6)cc5)cc4c32)ccc1C
InChIKey: LCJSUUXDTVNFHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 605.62, ALogP 8.24, HBA 5, HBD 1, PSA 73.22, QED 0.15
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN2C[C@@H](C)OC[C@H]2C)CN1
InChIKey: JEKSKAVJRYXSIC-PIXQIBFHSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of full length FLAG-tagged XIAP (unknown origin) interaction with full length untagged caspase-9 expressed in HEK293 cells after 2 hrs by immunoprecipitation assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 523.7, ALogP 3.21, HBA 6, HBD 1, PSA 60.94, QED 0.63
Compound (SMILES): CCOC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(O)cc(O)c4)ccc32)cc1)OCC(F)(F)F
InChIKey: IZMBESAVJVDNHL-ONEGZZNKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of human Gal4-fused PPARgamma LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 603.62, ALogP 5.78, HBA 9, HBD 2, PSA 107.22, QED 0.16
Compound (SMILES): N#C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: NIPVOZTXTNRTJG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human carbonic anhydrase 5A after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 261.16
Compound (SMILES): COc1ccc(C(=O)CCc2cc[n+](Cc3cccc(Cl)c3)cc2C#N)cc1OC.[Br-]
InChIKey: XXFUZCXEOSOUQW-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 4242 nM (pChEMBL 5.369999885559082)
Descriptors: MW 421.9, ALogP 4.38, HBA 4, HBD 0, PSA 63.2, QED 0.4
Compound (SMILES): COc1ccc(C(=O)NC(C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1
InChIKey: DERVNKULTWJINM-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK2 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 449.92, ALogP 2.77, HBA 7, HBD 2, PSA 115.21, QED 0.57
Compound (SMILES): Cc1cccnc1NC(=O)CNC(=O)C(C)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: VAZCDQZLZBPBPV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 457.46, ALogP 4.41, HBA 5, HBD 3, PSA 96.01, QED 0.49
Compound (SMILES): Cc1ccccc1C[n+]1cccc(Cn2c3c(c4ccccc42)CCCC3)c1.[Cl-]
InChIKey: GLIZIUTZBCOQKM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.52, ALogP 5.21, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1
InChIKey: SQGZNMICJPEXPU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in rat hippocampal membranes
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 301.78, ALogP 2.42, HBA 5, HBD 2, PSA 53.08, QED 0.91
Compound (SMILES): CC(C)c1nc(CN2CC[C@H](c3ccccc3)C2)cs1
InChIKey: ONRIUGIEGUMONQ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-HT2A (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 286.44, ALogP 4.26, HBA 3, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(CO3)[C@H]2C/C=C2/C(=O)OC[C@H]2O)[C@]1(C)CO
InChIKey: MMSUDXPTHLZGGS-SSGWBGPFSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 stimulated STAT3 activation in human AD293 cells incubated with IL-6 for 16 hrs followed by compound addition measured after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.72
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(C(F)(F)F)cc2)cc1
InChIKey: JWTAVCCBRNOCAW-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.39, ALogP 4.86, HBA 3, HBD 3, PSA 84.22, QED 0.4
Compound (SMILES): Nc1ccc(O)c2ccncc12
InChIKey: BCIFJDGSMDSLLM-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of KAT2B catalytic domain (492 to 658 residues) (unknown origin) using H-ARTKQTARKSTGGKAPRKQL-OH as substrate after 5 mins in presence of Ac-CoA by fluorescence assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 160.18, ALogP 1.52, HBA 3, HBD 2, PSA 59.14, QED 0.45
Compound (SMILES): Nc1nc(NCCCNC(=O)c2ccc(S(=O)(=O)F)cc2)nc2nc(-c3ccco3)nn12
InChIKey: NSSXICGPNXURNZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 human A2AR (1 to 316 residues) expressed in Pichia pastoris SMD1168 cell membranes incubated for 3 hrs
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 460.45, ALogP 1.25, HBA 11, HBD 3, PSA 170.4, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N1CCCN(C)CC1
InChIKey: LFOZAGZOWUEXKO-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST/His6-fused ALK F1174L mutant expressed in Sf9 insect cells using Tyr 1 peptide as substrate after 1 hr by Z-LYTE assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 614.17, ALogP 5.07, HBA 10, HBD 3, PSA 128.79, QED 0.27
Compound (SMILES): Cc1ncc2c(n1)CCc1cnn(-c3ccc(S(N)(=O)=O)cc3)c1-2
InChIKey: MQDSVUVQHHLGMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.4, ALogP 1.38, HBA 6, HBD 1, PSA 103.76, QED 0.76
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2nc(-c3ccc(CO)cc3)ccc12
InChIKey: PMZGGKOETSVBSK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 in LPS/IFN gamma differentiated human THP-1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation for 30 mins by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 426.56, ALogP 5.94, HBA 3, HBD 2, PSA 62.22, QED 0.53
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)NO
InChIKey: XWBUVJPLUFUIMS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 653.65, ALogP 8.4, HBA 5, HBD 3, PSA 103.26, QED 0.1
Compound (SMILES): CCc1ccc(NC(=S)N/N=C/c2ccc(-n3nc4c(c3C)N(C)S(=O)(=O)c3ccccc3-4)cc2)cc1
InChIKey: NDCHEFLLWSFPRM-OGLMXYFKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 530.68, ALogP 4.87, HBA 6, HBD 2, PSA 91.62, QED 0.22
Compound (SMILES): CCc1c(O)c(C(=O)NCC(=O)O)c2ncnn2c1CC.Cl
InChIKey: NQFLTSYYWCUCHH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 in human Hep3B cells assessed as increase in EPO release after 24 hrs by ELISA
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 292.3, ALogP 0.37, HBA 6, HBD 3, PSA 116.82, QED 0.73
Compound (SMILES): COc1ccc(C(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)cc1
InChIKey: LTRHBQHEFVAWDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.38, ALogP 2.17, HBA 7, HBD 1, PSA 117.17, QED 0.63
Compound (SMILES): Nc1cnsc1-c1ccccc1
InChIKey: DGEAOVLDSWDPHZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO2 assessed as decrease in conversion of L-tryptophan to N-formylkynurenine preincubated for 5 mins followed by 0.2 mM substrate addition measured after 15 mins by RapidFire mass spectrometry based fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 176.24, ALogP 2.39, HBA 3, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(Cl)nccc12
InChIKey: RMYYCGVKTZWCBB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 232.67, ALogP 3.38, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1ccc3ccccc3n1)C2
InChIKey: GGTNHIBLTPBVML-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 305.34, ALogP 2.87, HBA 4, HBD 2, PSA 65.46, QED 0.56
Compound (SMILES): O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: YWHNTADQXDSEAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of human USP47 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 514.39, ALogP 5.52, HBA 8, HBD 1, PSA 119.27, QED 0.35
Compound (SMILES): O=C(NO)c1cccc2c1CN(c1nc3ccccc3o1)C2
InChIKey: JVABPVFFNCKZSM-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 295.3, ALogP 2.47, HBA 5, HBD 2, PSA 78.6, QED 0.56
Compound (SMILES): NC(=O)c1c(O)cc(O)c2c1oc1c(=O)[nH]c(=O)[nH]c12
InChIKey: TYTGUNDPUMJHPW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human CDK9/CyclinT using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.19, ALogP -0.53, HBA 6, HBD 5, PSA 162.41, QED 0.4
Compound (SMILES): C=CC(=O)N[C@H]1CCCN(c2nc(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)cc23)C1
InChIKey: WEFQZVAPJGXAMW-QHCPKHFHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) using Poly(Glu,Tyr) as substrate after 40 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 361.1 nM (pChEMBL 6.440000057220459)
Descriptors: MW 564.7, ALogP 3.93, HBA 10, HBD 3, PSA 114.44, QED 0.27
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC
InChIKey: XPMVBFIBOSIETN-XZOQPEGZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 549.67, ALogP 4.4, HBA 9, HBD 1, PSA 112.27, QED 0.44
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3C#N)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IMCNAHRRERQKSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 445.52, ALogP 3.77, HBA 7, HBD 0, PSA 86.78, QED 0.31
Compound (SMILES): CCn1nc(-c2nccs2)c2sccc2c1=O
InChIKey: KISDKGDLWNPSGL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from recombinant human A3 receptor expressed in CHO cell membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 2928 nM (pChEMBL 5.53000020980835)
Descriptors: MW 263.35, ALogP 2.6, HBA 6, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2CC2CCC2)c(C(F)F)c1)C(F)(F)F
InChIKey: PNZKBKVBBDIHSC-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 569.62, ALogP 4.82, HBA 6, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1
InChIKey: HNXRNVIOVADQKE-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Mixed-type inhibition of calf intestinal alkaline phosphatase assessed as enzyme-substrate-inhibitor dissociation constant using varying levels of p-NPP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 447.93, ALogP 3.06, HBA 6, HBD 3, PSA 113.08, QED 0.51
Compound (SMILES): CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(OC(F)(F)F)cc4)c3c2)n1
InChIKey: YRFCIKZEDHJVDM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin)
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 441.46, ALogP 5.16, HBA 5, HBD 2, PSA 66.07, QED 0.41
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIKey: HAIGETJJRNZPQY-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.52, ALogP 3.75, HBA 6, HBD 0, PSA 45.89, QED 0.58
Compound (SMILES): COc1ccccc1-c1cc2c(-c3ccc(C(N)=O)cc3)ccnc2[nH]1
InChIKey: SFFKUECRLQXXTN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 343.39, ALogP 4, HBA 3, HBD 2, PSA 81, QED 0.59
Compound (SMILES): C[C@@H]1CC(=O)Nc2ncnc(N3CCC(c4nc(CCC(F)(F)F)cn4CCN4CCCC4)CC3)c21
InChIKey: QRULDXBXPXGMQS-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of histidine-tagged human recombinant ROCK2 (11 to 552 residues) expressed in insect cells using RFARKGSLRQKNV substrate incubated for 60 mins measured at apparent ATP Km level by kinase ADP-FP assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.59, ALogP 4.09, HBA 7, HBD 1, PSA 79.18, QED 0.61
Compound (SMILES): O=C(O[C@@H]1CN2CCC1CC2)[C@@H]1COCC(c2ccccc2)(c2ccccc2)O1
InChIKey: FTFRVHRVNAJZCB-YADHBBJMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 393.48, ALogP 2.98, HBA 5, HBD 0, PSA 48, QED 0.75
Compound (SMILES): CNC(=O)c1ncn(-c2ccc(NC(=O)C3CCN(c4ncccc4Cl)CC3)cc2Cl)n1
InChIKey: YZTBZAJIUDLISB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 in human OCI-LY3 cells assessed a decrease in BCL10 cleavage after 24 hrs by ELISA
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.35, ALogP 3.18, HBA 7, HBD 2, PSA 105.04, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: FRQNTCLJTDRKHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 570.65, ALogP 2.89, HBA 11, HBD 2, PSA 126.62, QED 0.31
Compound (SMILES): COc1ccc(C(C#CCCN2CCCC(C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: SDKSRGFKOUWJRL-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 513.63, ALogP 5.24, HBA 5, HBD 1, PSA 68.23, QED 0.31
Compound (SMILES): O=C(NO)c1ccc2c(c1)CN(c1nc3ccccc3[nH]1)CC2
InChIKey: XGTRTELAGUBWHB-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: In Vitro Histone Deacetylase Assay II: The measurement of HD AC 11 deacetylase activity was performed using an electrophoretic mobility shift assay by Nanosyn (Santa Clara, Calif.). Full length human recombinant HD AC 11 protein was expressed in baculoviral system and purified by affinity chromatography. The enzymatic reactions were assembled in 384 well plates in a total volume of 25 μL in a reaction buffer composing: 100 mM HEPES, pH 7.5, 25 mM KCl, 0.1% bovine serum albumin, 0.01% Triton X-100, 1% DMSO (from compounds), 2 μM of the fluorescently labeled peptide substrate and enzyme. The enzyme was added at a final concentration of 10 nM. The peptide substrate FAM-RHKK(tri-fluor-Ac)NH2 was used. The compounds were tested at 12 concentrations spaced by 3× dilution intervals. Negative control samples (0%-inhibition in the absence of inhibitor) and positive control samples (100%-inhibition) were assembled in replicates of four in each assay plate. The reactions were incubated at 25° C. and quenched by the addition of 45 μL of termination buffer (100 mM HEPES, pH 7.5, 0.01% Triton X-100, 0.05% SDS).The terminated assay plates were analyzed on LabChip® 3000 microfluidic electrophoresis instrument (Perkin Elmer/Caliper Life Sciences). The fluorescence intensity of the electrophoretically separated de-acetylated product and substrate peptide was measured. Activity in each sample was determined as the product to sum ratio (PSR): P/(S+P), where P is the peak height of the product peptide and S is the peak height of the substrate peptide. Percent inhibition (Pinh) is determined using the following equation:P inh=(PSR0%−PSRinh)/(PSR0%−PSR100%)*100,where PSRinh, is the product sum ratio in the presence of inhibitor, PSR0% is the average product sum ration in the absence of inhibitor and PSR100% is the average product sum ratio in 100%-inhibition control samples. The IC50 values of inhibitors were determined by fitting the percent inhibition curves with 4 parameter dose-response model using XLfit 4 software.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.24, HBA 4, HBD 3, PSA 81.25, QED 0.5
Compound (SMILES): COc1ccc(CCNc2nc(N)c3nc(-c4ccccc4)sc3n2)cc1
InChIKey: GLLKLVCCVKWHCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 3529 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.47, ALogP 4, HBA 7, HBD 2, PSA 85.95, QED 0.53
Compound (SMILES): C[C@H](NC(=O)c1cc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)cc(C2(C#N)CC2)c1)C(F)(F)F
InChIKey: ZBVWPYZPEXTFFC-BUKVSMQUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 602.68, ALogP 5.76, HBA 6, HBD 3, PSA 132.18, QED 0.33
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2COC(C)(C)C)c(Cl)c1Cl)C(F)(F)F
InChIKey: NFMAKXUHBVYABN-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 606.52, ALogP 5.16, HBA 7, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(-c2ccncc2)c1
InChIKey: KGKJLQCKUSDERN-OWOJBTEDSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of recombinant CYP21 (unknown origin) expressed in human AD293 cells using 17alpha-hydroxyprogesterone as substrate pretreated for 60 mins followed by substrate addition and measured after 45 mins by LC/MS analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.51, ALogP 4.57, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): C[C@]12CCC(F)=C[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1
InChIKey: ILMXOIIWAMIHIX-GPXNVTIDSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells at -80 mV holding potential after 5 mins by patch clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 369.48, ALogP 3.77, HBA 4, HBD 1, PSA 62.28, QED 0.88
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2cc3c(c(S(=O)(=O)CCCO)c2)C(=O)N([C@@H](C)C2CC2)C3)s1
InChIKey: QYVUEMYLTHEUNN-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 477.61, ALogP 2.99, HBA 7, HBD 2, PSA 116.67, QED 0.6
Compound (SMILES): COc1cc2nc(N3CCN(C(C)=O)[C@@H]4CCCC[C@@H]43)nc(N)c2cc1OC
InChIKey: MTCUHQIMOONOQK-CVEARBPZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta assessed as inhibition of noradrenaline-induced contraction measured after 30 mins in presence of cocaine hydrochloride and beta-adrenoceptor blocker propranolol hydrochloride
Measurement: Kd = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 385.47, ALogP 2.21, HBA 7, HBD 1, PSA 93.81, QED 0.87
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: UEXPQLLLMKWEBF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 634.67, ALogP 5.19, HBA 7, HBD 1, PSA 113.51, QED 0.47
Compound (SMILES): Nc1nc(Nc2ccccc2)nc2sc(-c3ccccc3)nc12
InChIKey: OZBQOGQATLDLQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.39, ALogP 4.08, HBA 6, HBD 2, PSA 76.72, QED 0.59
Compound (SMILES): COc1ccc(C(C#CCN2CCCC(C(=O)O)C2)(Cc2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: ZAYDBBPQIIXBHO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3 expressed in HEK293 cells assessed as decrease in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 38904.51 nM (pChEMBL 4.409999847412109)
Descriptors: MW 483.61, ALogP 5.03, HBA 4, HBD 1, PSA 59, QED 0.46
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCC[N+](C)(C)C)c(I)c1.[I-]
InChIKey: PXOYAAYHENLPHG-UHFFFAOYSA-M
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Displacement of C-terminally biotinylated-H3K4me3 (1 to 21 residues) peptide from KDM7A (PHD) (unknown origin) preincubated for 15 mins followed by peptide addition measured after 1 hr by luminescence-based AlphaScreen assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 646.33, ALogP 6.69, HBA 3, HBD 0, PSA 39.44, QED 0.11
Compound (SMILES): NC(=O)c1ccc(Oc2cccc(C(=O)N3CCC(c4ccccc4)C3)c2)cc1
InChIKey: WDWIGSXTKMTQPI-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of full length recombinant His6-tagged human PARP14 WWA/catalytic domain expressed in Escherichia coli BL21(DE3) preincubated for 15 mins followed by biotinylated NAD+ addition by chemiluminescence assay
Measurement: IC50 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.45, ALogP 4.21, HBA 3, HBD 1, PSA 72.63, QED 0.71
Compound (SMILES): C=Cc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(=O)NCC(N)=O)cc1
InChIKey: YMVMXEIOULJWCY-GVAUOCQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu-opioid receptor in guinea pig ileum assessed as inhibition of electrically induced contractions
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 594.72, ALogP -0.4, HBA 7, HBD 9, PSA 238.54, QED 0.07
Compound (SMILES): CCC(=O)N[C@@H](Cc1nc2ccc(Cl)cc2s1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
InChIKey: JYDYXKCZRVSHMZ-QOIMHMMJSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to biotin labeled recombinant N-terminal His6-tagged human DCN1 (58 to 259 residues) expressed in Escherichia coli Rosetta2 cells by biolayer interferometry analysis
Measurement: Kd = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 731.36, ALogP 5.58, HBA 7, HBD 5, PSA 155.31, QED 0.09
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: GHSFCIXWJSXIBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 438.5, ALogP 4.03, HBA 6, HBD 0, PSA 62.99, QED 0.32
Compound (SMILES): COc1cccc(CNc2nc(N)c3nc(-c4cnccn4)sc3n2)c1
InChIKey: JEQYLMOXQUQBSR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human A3 adenosine receptor expressed in CHO cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 749 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.42, ALogP 2.75, HBA 9, HBD 2, PSA 111.73, QED 0.56
Compound (SMILES): c1ccc(C2(c3ccccc3)COC[C@H](CO[C@H]3CN4CCC3CC4)O2)cc1
InChIKey: HTYJHPPHBQRXGX-PKTZIBPZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human muscarinic M3 receptor expressed in CHOK1 cell membranes after 120 mins by scintillation counting method
Measurement: Ki = 43.65 nM (pChEMBL 7.360000133514404)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): c1ccc2c(OCCCCCN3CCCCCC3)cccc2c1
InChIKey: CDPGITMKSDQGJF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist potency at histamine H1 receptor in guinea-pig ileum assessed as inhibition of histamine-induced contractions at 0.3 to 3 uM after 15 mins
Measurement: Kd = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 311.47, ALogP 5.26, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): COc1ccccc1Nc1nccc(-c2ccc(C(=O)O)c(C(C)C)c2)n1
InChIKey: QVCONQKKVPRFOU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.42, ALogP 4.72, HBA 5, HBD 2, PSA 84.34, QED 0.66
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N3CC4(C3)CS(=O)(=O)C4)nc2CC2CCCCC2)c2ccccc12
InChIKey: SYEFCMYUCXUVNI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 615.84, ALogP 5.03, HBA 7, HBD 1, PSA 113.51, QED 0.42
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: LHKIAELCKQHVBI-NSHDSACASA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human 6His-tagged PI3K p110beta/p85alpha using DiC8-PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.57, ALogP 2.74, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(C(C)C)c(=O)c3cnc(Nc4ccc(N5CCC(N6CCN(C)CC6)CC5)cc4OC)nc32)c1
InChIKey: FZMDYRDIEFUOCL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 653.79, ALogP 3.62, HBA 12, HBD 2, PSA 129.86, QED 0.26
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)nc32)n1
InChIKey: VNWZLHBHVRUTKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity to EP4 receptor (unknown origin)
Measurement: Ki > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 390.35, ALogP 4.26, HBA 6, HBD 1, PSA 80.9, QED 0.57
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: ISJSHQTWOHGCMM-MUUNZHRXSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues) expressed in mouse NS0 cells using Z-GGR-AMC as substrate after 15 mins by automated fluorescence assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 613.83, ALogP 4.53, HBA 6, HBD 3, PSA 145.89, QED 0.25
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCC2)c2ccccc12)C(F)(F)F
InChIKey: SPDXXZUHXTYAPT-XIRDDKMYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 595.67, ALogP 5.13, HBA 6, HBD 3, PSA 125.46, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)n(CCC)c(=O)c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)cc4OC)nc32)c1
InChIKey: VCFRCVFKCUBENM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expressed in baculovirus expression system using Poly(Glu,Tyr)4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 598.71, ALogP 3.76, HBA 11, HBD 2, PSA 126.62, QED 0.26
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(-c2sc(C(=O)N[C@H]3C[C@H](C(=O)O)C3)nc2CC2CCCCC2)c(Cl)c1Cl
InChIKey: YYHHVJHYBVCDLG-WKILWMFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4 DBD-fused RORgammat LBD (237 to 497 residues) expressed in HEK293T cells assessed as reduction in ROR mediated transcriptional activity after 24 hrs by dual glo luciferase reporter gene assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 602.61, ALogP 5.91, HBA 6, HBD 3, PSA 125.46, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCSSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: KZWIZGYIFVZQCH-AZOCGYLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) expressed in HEK cells assessed as reduction in cAMP accumulation by split luciferase assay
Measurement: EC50 = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1091.37