lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C(=O)NCCC2CCCNC2)cn(Cc2ccccc2)c1=O.Cl
InChIKey: HSBBDOOQPVYSFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.49, ALogP 1.38, HBA 5, HBD 3, PSA 92.23, QED 0.66
Compound (SMILES): CC(C)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)CN(C)CC3)c1
InChIKey: ZLQKLIKDFOCEBV-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 497.6, ALogP 4.17, HBA 7, HBD 3, PSA 108.06, QED 0.34
Compound (SMILES): CC(=O)Nc1ccc(/N=N/c2cccc(OC[C@@H](O)CNC(C)C)c2)cc1
InChIKey: GOCXGVDYTPLVSS-SMIQVMJNSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at ADRB2 endogenously expressed in HEK293 cells transfected with cAMP FRET biosensor assessed as inhibition of cimaterol-induced response pre-incubated for 45 mins under constant violet light conditions by FRET assay
Measurement: IC50 = 160.64 nM (pChEMBL 6.789999961853027)
Descriptors: MW 370.45, ALogP 3.8, HBA 6, HBD 3, PSA 95.31, QED 0.59
Compound (SMILES): CNC(=O)C1Nc2c(OC)cccc2C2C=CCC12
InChIKey: XRCPEQJBYOOACD-UHFFFAOYSA-N
Target: Protein fosB/Transcription factor jun-D (PROTEIN COMPLEX), Homo sapiens
UniProt: P17535
Assay: Inhibition of recombinant Hi6-tagged deltaFOSB (unknown origin)/His6-tagged JUND (unknown origin) expressed in insect cells interaction with TAMRA labeled 5'-GTCGGTGACTCAAAACA-3' AP1 oligonucleotide measured after 15 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.32, ALogP 1.9, HBA 3, HBD 2, PSA 50.36, QED 0.8
Compound (SMILES): CCn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: SSEAYKIDGJBGII-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) using Abz-LPATG-Dnp substrate incubated for 20 mins by FRET-based assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 272.33, ALogP 2.23, HBA 5, HBD 0, PSA 44, QED 0.72
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1
InChIKey: DKYUUKRMMHLYCZ-GOSISDBHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 535.54, ALogP 6.08, HBA 6, HBD 1, PSA 81.18, QED 0.25
Compound (SMILES): COc1cc2c3c(c1OCC1CC1)-c1cc(NC(N)=O)ccc1CC3N(C)CC2
InChIKey: XFDCUFWOZUFWCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5-HT2A receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 857 nM (pChEMBL 6.070000171661377)
Descriptors: MW 393.49, ALogP 3.73, HBA 4, HBD 2, PSA 76.82, QED 0.81
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H](c2ccc(OCc3ccccc3F)cc2)N1
InChIKey: JESCETIFNOFKEU-IRXDYDNUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 314.36, ALogP 2.68, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1cccc(C(=O)N2CCN(C(=O)c3ccc(S(N)(=O)=O)cc3)CC2)c1
InChIKey: BTNRBEYZOCOTRY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.46, ALogP 0.94, HBA 5, HBD 1, PSA 110.01, QED 0.82
Compound (SMILES): C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(C)c4)ncc3F)C[C@]12NC(=O)[C@@H]1C[C@H]1C#N
InChIKey: AJIADPABISZKBM-OKIDVHRISA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha-induced STAT phosphorylation by flow cytometry
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.43, ALogP 1.19, HBA 8, HBD 2, PSA 111.76, QED 0.78
Compound (SMILES): O=C(NO)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccccc3)cc2)cc1
InChIKey: RBHBHBHVVOZJLM-DEOSSOPVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged human recombinant full length HDAC6 expressed in baculovirus expression system using Boc-Lys(Ac)-AMC as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 473.53, ALogP 3.19, HBA 5, HBD 3, PSA 107.97, QED 0.33
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIKey: NOOFBPBPJIKXSG-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.79, ALogP 4.93, HBA 4, HBD 2, PSA 49.84, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CC1
InChIKey: KWGARBYHIQLXRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells by patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.28, ALogP 2.95, HBA 7, HBD 1, PSA 91.74, QED 0.79
Compound (SMILES): O=C(O)CNC(=O)c1ccc(NC(=O)Nc2cc3cc(Br)ccc3o2)cc1
InChIKey: JHDWJGMOPFYHKM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 67100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 432.23, ALogP 3.65, HBA 4, HBD 4, PSA 120.67, QED 0.49
Compound (SMILES): CCC(C)Oc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(OC)c2)cc1
InChIKey: SMGNMRUFKYZMRN-JXTMEZONSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 394.47, ALogP 5.32, HBA 5, HBD 2, PSA 75.99, QED 0.34
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(-c3ccccc3)cc2)CO1.[I-]
InChIKey: HLUWWAVNYXZULY-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(=O)c1ccccc1[N+](=O)[O-]
InChIKey: QHVPNAQOEJLQDJ-LQOPGZECSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 480.47, ALogP 2.97, HBA 9, HBD 0, PSA 109.6, QED 0.28
Compound (SMILES): c1cn2cc(-c3cnc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: XXLRCHPWLCLYSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 467.54, ALogP 2.93, HBA 9, HBD 2, PSA 99.5, QED 0.41
Compound (SMILES): COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1[N@](C2)C[C@H]3OC(C)=O
InChIKey: DZXAUWNEDZVVNU-VDESFZGPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by spectrophotometric based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.41, ALogP 1.77, HBA 7, HBD 0, PSA 66.46, QED 0.59
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc([S+]([O-])c3ccccc3)cc2)CO1.[I-]
InChIKey: YJGOGSWBQJNPNQ-RUXQPZOXSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): O=C(c1cc(F)ccc1-c1ncccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1
InChIKey: YZRHBGIKWQSFJJ-QFIPXVFZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo-4AM dye based fluorescence analysis
Measurement: IC50 = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 462.46, ALogP 3.57, HBA 7, HBD 0, PSA 86.03, QED 0.45
Compound (SMILES): CCP(=O)(CC)c1cc(N2CCOC[C@H]2C)nc2c(-c3ccn[nH]3)nccc12
InChIKey: HNWSYLDEOJLWRQ-CQSZACIVSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in histone H2AX phosphorylation measured after 30 mins by immunofluorescence cytometric assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 399.44, ALogP 3.27, HBA 6, HBD 1, PSA 84, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1cc2c(s1)CCCC2
InChIKey: UBTPJBCVBRJVPL-VCHYOVAHSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Binding affinity to PDK1 (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.28, ALogP 4.15, HBA 3, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Cc1noc(-c2ccc(OCCN3CC[C@@H](C(C(N)=O)(c4ccccc4)c4ccccc4)C3)cc2)n1
InChIKey: FLWHTSWTIAIEHT-RUZDIDTESA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 receptor expressed in CHOK1 cell membranes assessed as increase in beta-arrestin recruitment incubated for 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 4.22, HBA 6, HBD 1, PSA 94.48, QED 0.38
Compound (SMILES): CN1CC(C(=O)N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)o2)C1
InChIKey: HCEDLZCUHOEHNH-FQEVSTJZSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length human recombinant FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using FLUOR DE LYS as substrate preincubated for 3 hrs followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 454.5, ALogP 4.02, HBA 7, HBD 1, PSA 101.47, QED 0.34
Compound (SMILES): CNC(=O)c1cc(C(=O)NC)c2c(c1)[C@H](c1ccccc1)[C@@H](CF)O2
InChIKey: SZVQXAYVVMWQTJ-CVEARBPZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.37, ALogP 2.27, HBA 3, HBD 2, PSA 67.43, QED 0.9
Compound (SMILES): c1ccc2c(NCCCN3CCOCC3)cc(-c3ccc4c(c3)OCO4)nc2c1
InChIKey: YWDYJVYTAREDEU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 391.47, ALogP 3.76, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): CC(C)c1onc(-c2ccccc2)c1COc1ccc(CCCC(=O)O)cc1
InChIKey: PNNWIXAODVYPFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.46, ALogP 5.45, HBA 4, HBD 1, PSA 72.56, QED 0.53
Compound (SMILES): O=C(NO)c1ccc(NC(=O)C2(c3ccc(Br)cc3)CCOCC2)cc1
InChIKey: YOCXDMADYDMZTB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 pre-incubated for 30 mins before Ac-Leu- Gly-Lys(Ac)-AMC substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.27, ALogP 3.26, HBA 4, HBD 3, PSA 87.66, QED 0.52
Compound (SMILES): C#CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1
InChIKey: USYTYMRGMZIHGC-GFCCVEGCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recombinant Btk (1 nM, Invitrogen Corporation), fluoresceinated peptide (1.5 μM), ATP (20 μM), and assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij 35 surfactant and 4 mM DTT in 1.6% DMSO), with a final volume of 30 μL. After incubating at room temperature for 60 min., the reaction was terminated by adding 45 μL of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to control reactions with no enzyme (for 100% inhibition) and controls with no inhibitor (for 0% inhibition). Dose response curves were generated to determine the concentration required for inhibiting 50% of Btk activity (IC50). Compounds were dissolved at 10 mM in DMSO and evaluated at eleven concentrations.
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 324.38, ALogP 1.21, HBA 3, HBD 3, PSA 91.22, QED 0.74
Compound (SMILES): COc1cccc(Cn2cnc3sc(-c4ccc(N)nc4)cc3c2=O)c1
InChIKey: CZPUMSUFEFILLS-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.43, ALogP 3.16, HBA 7, HBD 1, PSA 83.03, QED 0.6
Compound (SMILES): O=C(CCCc1ccccc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: AUMJVYMEYBPHLI-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 5.19, HBA 2, HBD 2, PSA 57.78, QED 0.5
Compound (SMILES): CN(c1cc(Nc2ccccn2)ncn1)C1CCCCC1
InChIKey: BUUMNSVMMFPMET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human Lck using TK-substrate-biotin as substrate incubated for 60 mins in presence of ATP by fluorescence method
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.38, ALogP 3.38, HBA 5, HBD 1, PSA 53.94, QED 0.93
Compound (SMILES): CCn1nnc2c(C)c([C@H](c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)[C@@H](C)C(=O)O)ccc21
InChIKey: JUBFIKLKLFGJNP-DJUQAAIZSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 538.69, ALogP 6.04, HBA 5, HBD 1, PSA 88.32, QED 0.32
Compound (SMILES): Cc1cc(S(C)(=O)=O)c(CNC(=O)c2c(C)n([C@H](C)C3CCN(CC(F)(F)F)CC3)c3ccccc23)c(=O)[nH]1
InChIKey: SWCCZMSRUZEMAW-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 > 304 nM (pChEMBL 6.517000198364258)
Descriptors: MW 566.65, ALogP 4.12, HBA 6, HBD 2, PSA 104.27, QED 0.45
Compound (SMILES): COc1cc(Cn2cnc3sc(-c4ccnc5[nH]ccc45)cc3c2=O)cc(OC)c1
InChIKey: LNOMUGHAHOAATL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK as substrate incubated for 40 mins in presence of [gamma-33P]ATP by radiometric scintillation assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 418.48, ALogP 4.07, HBA 7, HBD 1, PSA 82.03, QED 0.47
Compound (SMILES): O=C(C[C@H]1CC[C@@H](C(=O)O)CC1)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: PMDBHVLDYVKHEL-CALCHBBNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 467.52, ALogP 4.53, HBA 4, HBD 1, PSA 75.43, QED 0.6
Compound (SMILES): C[C@H]1C[C@H](C(=O)O)CC[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: JQORWGARJVSRBA-QOTTZFGFSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at Gal4-fused RORalpha (unknown origin)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 667.62, ALogP 6.47, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(C[Se]c4ccc(NC(=S)Nc5cccc(S(N)(=O)=O)c5)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: QANMYUWSZBHSHY-YTFSRNRJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 691.65
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c1cncc2N1CCc2cc(Cl)ccc2C1=O
InChIKey: BUNDOAKWBRUIBU-GOSISDBHSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 3326 nM (pChEMBL 5.480000019073486)
Descriptors: MW 383.88, ALogP 3.84, HBA 3, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): COc1cc(C2CC(=O)Oc3cc(O)ccc32)ccc1O
InChIKey: KIMRZPTWCZEUBK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Wistar rat liver using 4-trifluoromethyl benzylamine as substrate preincubated for 20 mins followed by substrate addition measured after 90 mins by microplate reader assay
Measurement: IC50 = 82507 nM (pChEMBL 4.079999923706055)
Descriptors: MW 286.28, ALogP 2.55, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): CN(C)C1CCc2c(cccc2-c2ccc(F)cc2Cl)C1
InChIKey: TZZHMMPVRFEYGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxamidotryptamine from human 5-HT7A receptor expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 303.81, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCC(C)Oc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC(C)CC)c(OC)c2)cc1OC
InChIKey: FJCXPOODWGJZPU-NQCFXFOASA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: Ki = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 480.6, ALogP 6.8, HBA 6, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: UTZQQYRSTGZNIH-STQMWFEESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCCC3CCN(CC(=O)N4c5ccccc5NC(=O)c5ccccc54)CC3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: PGWAPIWPKIYLCE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor stably expressed in CHO-K9 cells by radioligand competitive binding assay
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 872.19, ALogP 10.98, HBA 5, HBD 2, PSA 88, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)n1cc(COc2nc(Cl)nc(N3CCOCC3)n2)nn1
InChIKey: BZRFQAQPAKAOKR-INIZCTEOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 459.89, ALogP 1.49, HBA 11, HBD 0, PSA 117.38, QED 0.46
Compound (SMILES): C[C@@H](Oc1cc(-c2cnn(C3CCOCC3)c2)cnc1N)c1cc(F)ccc1Cl
InChIKey: AHQGCHYMHIURGD-CYBMUJFWSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.88, ALogP 4.81, HBA 6, HBD 1, PSA 75.19, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: DRGBHJHCUGCVRV-VAWYXSNFSA-N
Target: Phospholipase A and acyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P53816
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT3 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 279.34, ALogP 2.63, HBA 2, HBD 1, PSA 46.17, QED 0.65
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc([S+]([O-])c3ccccc3)cc2)CO1.[I-]
InChIKey: YJGOGSWBQJNPNQ-IPELXWQKSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M2 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 360.5, ALogP 3.02, HBA 3, HBD 0, PSA 41.52, QED 0.61
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3cc[nH]c3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OBYOBQZFZXGFMP-QYVSTXNMSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK14 expressed in Escherichia coli after 1 hr by Z'-LYTE assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 376.33, ALogP -1.49, HBA 10, HBD 5, PSA 181.37, QED 0.34
Compound (SMILES): Cc1cc(OCCC[n+]2c(C)cc(/C=C/c3cc4c5c(c3)CCCN5CCC4)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
InChIKey: WLGCTSWLKCEWHS-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 601.79, ALogP 8.23, HBA 3, HBD 1, PSA 45.03, QED 0.14
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C
InChIKey: GXEXIUKEWXZCEF-UMVBOHGHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K delta in human whole blood assessed as inhibition of anti-IgE-stimulated CysLt release in basophils preincubated for 30 mins followed by anti-IgE stimulation and measured after 20 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2F)N1
InChIKey: MYOATOUAJTXGDJ-SJORKVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.35, ALogP 2.82, HBA 3, HBD 2, PSA 64.35, QED 0.88
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cn4c(=O)oc5ccc(S(N)(=O)=O)cc54)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IBCAKDPOFFOBNG-USXIJHARSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 519.5, ALogP -1.44, HBA 13, HBD 3, PSA 210.33, QED 0.27
Compound (SMILES): O=C(CSc1nccc(Nc2ccc(S(=O)(=O)Nc3cncs3)cc2)n1)c1ccc(F)cc1
InChIKey: AZFYVQQTOHAUGZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 501.59, ALogP 4.59, HBA 9, HBD 2, PSA 113.94, QED 0.19
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(-c3ccc(OCCCN4CCCC4)cc3)s2)cc1OC
InChIKey: WPHIVILTAYTAFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 = 39300 nM (pChEMBL 4.409999847412109)
Descriptors: MW 467.59, ALogP 4.94, HBA 7, HBD 1, PSA 72.92, QED 0.43
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCC(F)(F)F)c2ccccc2n(C)c1=O
InChIKey: PDDUELOQNUROMF-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.44, ALogP 6.57, HBA 4, HBD 0, PSA 51.54, QED 0.24
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)[C@H]2CC[C@H](NC3COC3)CC2)c2ccccc12
InChIKey: FVOOFKSRIWDJSW-HMXCVIKNSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human HeLa cells assessed as inhibition of trimethylation of H3K27 after 72 hrs by AlphaLISA assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 522.72, ALogP 4.71, HBA 6, HBD 3, PSA 88.15, QED 0.37
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C)c2)c1=O
InChIKey: QZPPNCSVXWKFEV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 339.4, ALogP 1.46, HBA 4, HBD 2, PSA 80.2, QED 0.87
Compound (SMILES): CCN(CC)Cc1ccc(C)n1-c1ccc(N/C(=C2\C(=O)Nc3cc(C(=O)OC)ccc32)c2ccccc2)cc1
InChIKey: IWUMFACXJIDRSM-KTMFPKCZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of N-terminal GST-fused human PDGFRbeta cytoplasmic domain (557 to 1106 (end) residues) expressed in baculovirus expression system using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 534.66, ALogP 6.35, HBA 6, HBD 2, PSA 75.6, QED 0.19
Compound (SMILES): CCCCNc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: ITYCJIGIEDXSRM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 320.39, ALogP 4.84, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc(NCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C(C)C)cc2)ccc1CC(=O)O
InChIKey: PTWCCTSBLCXYAP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPAR-delta LBD expressed in HEK293T cells assessed as induction of receptor activation incubated for 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 539.46, ALogP 7.9, HBA 5, HBD 2, PSA 84.59, QED 0.21
Compound (SMILES): C[C@@H](Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1)c1ccccc1
InChIKey: VMFXDXPCSJJLLK-XWIAVFTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.4, ALogP 3.11, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): COc1ccc2cc(C(=O)NCCn3ccc(=O)c(O)c3C)c(=O)oc2c1
InChIKey: XMTMUVRRGUDZRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate incubated for 1 hr by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.36, ALogP 1.41, HBA 7, HBD 2, PSA 110.77, QED 0.66
Compound (SMILES): COc1cc(C2=CC3=NO[C@H](c4cc(F)c(F)c(F)c4)CN3CCC2)ccc1-n1cnc(C)c1
InChIKey: JBNQYKISHRGLQY-QHCPKHFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of MK499 binding to human ERG
Measurement: IC50 = 3352 nM (pChEMBL 5.46999979019165)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(OCCCc2ccccc2)c2ccccc2n(C)c1=O
InChIKey: VPMOCXZKPWNEBO-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D4B1
Assay: Inhibition of mouse recombinant C-terminal FLAG-tagged SMS2 expressed in mammalian expression system using C14-phosphatidylcholineD72 and C17-ceramide pre-incubated for 60 mins followed by incubation with substrate for 30 mins measured by RapidFire/MS assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 576.54, ALogP 6.86, HBA 4, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1
InChIKey: FWTQKKVOTULATP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 479.53, ALogP 4.67, HBA 4, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC(C)Oc1cc(N2CCOCC2)nc2c(-c3cc[nH]c3)nccc12
InChIKey: AHHRHPSWYAZFSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Time-Resolved Fluorescence Energy Transfer (TR-FRET Tracer B): To determine of binding activity of the test compounds, full-length human ATR protein was expressed and purified together with ATRIP as described above. Furthermore, a fluorescently labelled compound (tracer B) was used as a tracer molecule. Detection of the binding event of the tracer was achieved by time-resolved fluorescence energy transfer (TR-FRET). We used an anti-GST-Terbium antibody (CisBio) that binds to the GST-tag at the N-terminus of ATR-kinase. Excitation of Terbium with 337 nm light results in emission of fluorescent light with 545 nm. In case a tetrameric complex has formed (antiGST-Tb+GST-ATR+Strp2-ATRIP+tracer), part of the energy will be transferred from the Terbium to the fluorophore that itself emits light of 570 nm. Displacement of the fluorescent tracer by a test compound leads to a reduction of the TR-FRET-signal.For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384well microtiter plate (MTP, Greiner Bio-One, Frickenhausen, Germany). To prepare the ATR-working solution, ATR/ATRIP stock solution was diluted in assay buffer [50 mM HEPES (pH 7.0), 10 mM MgCl2, 1 mM DTT, 0.01% (w/v) Igepal, 0.01% (w/v) BSA] to 4.2 nM protein concentration (concentration may vary from lot to lot of protein preparation). AntiGST-Tb antibody was diluted to 4.2 nM. The ATR-working solution was incubated for 30 min at 22° C. prior to dispensing to pre-form the complex of antiGST-Tb+GST-ATR+ATRIP. Then, 3 μl of the ATR-working solution were added to the test compound and the mixture was incubated for 10 min at 22° C. to allow pre-binding of the test compounds to ATR/ATRIP. Then, 2 μl of a 100 nM solution of either tracer A or B in assay buffer were added to the ATR-working solution. The resulting mixture was incubated for 30 min at 22° C. The measurement of the TR-FRET signal was performed in a standard HTRF-compatible MTP reader instrument (e.g. BMG Pherastar) by recording the fluorescence emissions at 545 nm and 570 nm after excitation at 337-350 nm. The ratio between emission at 570 nm divided by emission at 545 nm was calculated to give the well ratio. The experimental data (well ratios) were normalised by the following way: positive control contained ATR-working solution plus either tracer A or B solution (=0% inhibition), the negative control contained all components except GST-ATR/ATRIP (=100% inhibition).
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 338.41, ALogP 3.25, HBA 5, HBD 1, PSA 63.27, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2cc(Br)c(O)c(Br)c2)C(=O)C(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)C1=O
InChIKey: RFRHFKGDQUGRDW-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ICL assessed as reduction in glyoxylate phenylhydrazone formation using M threo-DL(+)isocitrate as substrate incubated for 30 mins by spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 903.79, ALogP 7.44, HBA 7, HBD 3, PSA 121.13, QED 0.14
Compound (SMILES): CC(C)(C)c1cc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)cc(C(C)(C)C)c1
InChIKey: WPZMXTRGJFWKNY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full length human HDAC6 expressed in baculovirus expression system using FAM-RHKK(Ac)-NH2 substrate incubated for 5 hrs by EMSA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.57, ALogP 5.46, HBA 3, HBD 2, PSA 69.64, QED 0.5
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: LAQJKWBSUVOPDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 466.55, ALogP 3.54, HBA 8, HBD 2, PSA 86.61, QED 0.41
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4C[C@@H]5C[C@H]4CO5)cc3)c2n1
InChIKey: OIGZWMOTUFTZAL-PMACEKPBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(ab)2-induced phosphorylation of BLNK at Y96 residue preincubated for 1 hr followed by antihuman IgM F(ab)2 stimulation for 5 mins by MSD high bind plate assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.48, ALogP 3.99, HBA 7, HBD 2, PSA 83.37, QED 0.45
Compound (SMILES): Cc1cc(OCCC[n+]2c(C)cc(/C=C/C=C/c3ccc(N(C)C)cc3)cc2C)ccc1-c1nc2c(C)c(F)ccc2[nH]1.O=C([O-])C(F)(F)F
InChIKey: ZPJAJZBVYAPYOK-UHFFFAOYSA-M
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from Galphai2/Gbeta1gamma2-coupled human recombinant H4R expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 575.75, ALogP 8.15, HBA 3, HBD 1, PSA 45.03, QED 0.1
Compound (SMILES): CNCCN1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(C#N)c3c2)CC1
InChIKey: YAUBOKDLGDRPKH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 overexpressed in HEK-Blue cells assessed as inhibition of gardiquimod-induced NFkappaB and AP-1 activation preincubated for 30 mins followed by gardiquimod stimulation measured after 22 hrs by quanti-blue SEAP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.54, ALogP 4.12, HBA 5, HBD 2, PSA 73.31, QED 0.6
Compound (SMILES): NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCOc2ccc(-c3nnco3)cc2)C1
InChIKey: DZRWSMKTZQSXKI-XMMPIXPASA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human CXCR7 receptor expressed in CHOK1 cell membranes assessed as increase in beta-arrestin recruitment incubated for 30 mins
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.56, ALogP 3.91, HBA 6, HBD 1, PSA 94.48, QED 0.4
Compound (SMILES): COc1cc(N2CC(Nc3ncnc4c3ccc3nn(C)c(C)c34)C2)c(Cl)cn1
InChIKey: JMBUQDNWENYELJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 409.88, ALogP 3.18, HBA 8, HBD 1, PSA 80.99, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4)n3)nc2)CC1
InChIKey: WAPRNUXTJDENKW-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK expressed in baculovirus infected Sf9 insect cells using PDKtide as substrate measured after 120 mins by ADP-glo assay
Measurement: IC50 = 9850 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.9, ALogP 3.76, HBA 7, HBD 2, PSA 69.21, QED 0.68
Compound (SMILES): CC(O)CN1[C@H](C)CN(CC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)C[C@@H]1C
InChIKey: OTDIVKIWFIAMSC-UFXHZAECSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in Sprague-Dawley rat midbrain membranes incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 450.6, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCC#CCOc1cc(Cn2ccnc2)c2oc3ccccc3c(=O)c2c1
InChIKey: KEEDOEWKYCESCS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human JEG-3 cells using Androst-4-ene-3,17-dione as substrate incubated for 1 hr and measured by BCA assay
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 358.4, ALogP 3.98, HBA 5, HBD 0, PSA 57.26, QED 0.41
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccccc4)n3)cc2)nc1
InChIKey: GLPCWTORWZJMFB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 74600 nM (pChEMBL 4.130000114440918)
Descriptors: MW 492.59, ALogP 4.09, HBA 9, HBD 2, PSA 126.83, QED 0.2
Compound (SMILES): CC(C)(CCCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O
InChIKey: PNWFVTAYXLZNRP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of LysoPLD activity of ATX in human plasma assessed as reduction in choline release using LPC(16:0) as substrate incubated for 15 hrs
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.52, ALogP 4.39, HBA 4, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): C1=CC2CNCCN3C[C@@H]4CCC[C@@H]4C(=C1)C23
InChIKey: LYVMHRWIGJOSBM-FMPXUHTOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 230.35, ALogP 1.8, HBA 2, HBD 1, PSA 15.27, QED 0.68
Compound (SMILES): CCC1(CC)CN2CCNCc3cccc1c32
InChIKey: QRINVCDYIWIKDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at 5HT2B receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 230.35, ALogP 2.67, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): O=C1c2ccc(Cl)cc2C(Cc2ccccc2)N1c1cccnc1
InChIKey: MNSCOHWUGXPOOI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycortisol as substrate by HTRF assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 334.81, ALogP 4.68, HBA 2, HBD 0, PSA 33.2, QED 0.7
Compound (SMILES): COc1ccc(OCC2c3ccsc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: CVEQMRZWPLRZBH-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as increase in glycine/L-glutamate-induced channel current by two-electrode voltage clamp method
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.93, ALogP 5.23, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): O=C(N[C@@H]1CCCc2c1cnn2-c1ccccc1F)c1ccccn1
InChIKey: NVQPQLKFUOFZLS-OAHLLOKOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant human DHODH using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 60 mins by DCIP dye based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.37, ALogP 3.21, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): N#Cc1ccccc1Oc1ccc([C@H]2CC[C@@H](C(N)=O)N2)cc1
InChIKey: JWQHIANBWFKDRY-CVEARBPZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.35, ALogP 2.63, HBA 4, HBD 2, PSA 88.14, QED 0.91
Compound (SMILES): CO[C@H]1CCN(Cc2c(C)cc(C)c3[nH]ccc23)[C@H](CO)C1
InChIKey: MBNDMTBONUNJAQ-GJZGRUSLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by radioligand binding assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.42, ALogP 2.76, HBA 3, HBD 2, PSA 48.49, QED 0.91
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1C[C@@]12CCN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FHNMOTPPVMNTJS-FWVWFNHBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 517.67, ALogP 5.06, HBA 6, HBD 2, PSA 100.21, QED 0.33
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(COCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: YPSQOIGPBAPUFM-HXUWFJFHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of recombinant human full-length His-tagged CDK7/Cyclin H/MNAT1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr by Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.66, ALogP 4.99, HBA 8, HBD 2, PSA 109.59, QED 0.38
Compound (SMILES): Clc1ccc2c3c1SCCN3CCNC2
InChIKey: BDAIQBLBWRXCSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-1,4-Iodanyl-2,5-dimethoxyphenyl)propan-2amine from 5HT2C receptor (unknown origin)
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 240.76, ALogP 2.36, HBA 3, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Nc1ccccc1C(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VPOAQGNDBCUGJL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 388.45, ALogP 0.51, HBA 5, HBD 2, PSA 126.8, QED 0.74
Compound (SMILES): CCC(CC)NC(=O)COc1cccc(-c2nc3c(c(Nc4ccc(-c5cn[nH]c5)cc4)n2)COCC3)c1
InChIKey: INYZDEIOOLAMSY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11169
Assay: Inhibition of GLUT3 in SLC2A1-deficient human DLD1 cells assessed as reduction in ATP level measured after 90 mins by Celltiter-glo luminescent assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 512.61, ALogP 5.03, HBA 7, HBD 3, PSA 114.05, QED 0.27
Compound (SMILES): CC(C)c1cc(Nc2nc(N3CCC[C@H](N)C3)ncc2C(N)=O)cc(C(C)C)c1
InChIKey: PMWQCOSEQIUURH-KRWDZBQOSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: Inhibition of HA-tagged CAMK1D (unknown origin) expressed in human MDA-MB-231 cells assessed as reduction in CAMK1D autophosphorylation measured after 4 hrs by Western blot analysis
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 396.54, ALogP 3.49, HBA 6, HBD 3, PSA 110.16, QED 0.69