lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(C/C=C/c1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XERPAGDNNWMAJR-LFIBNONCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 6.2, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): CC(C)Cc1nc2cc(O)c(O)c(O)c2c(=O)n1-c1ccccc1
InChIKey: ZRYHXKCLNUWHHB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using fluorogenic peptide Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by fluorescence resonance energy transfer (FRET)-based enzymatic assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 326.35, ALogP 2.7, HBA 6, HBD 3, PSA 95.58, QED 0.64
Compound (SMILES): Cc1ccc(-c2cc3[nH]cc(C(=O)N4CCC(N)CC4)c3cc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: QHNAZAJHJRTTOU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 using fluorometric substrate by HRP based fluorimeter microplate reader assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 488.61, ALogP 4.02, HBA 4, HBD 3, PSA 122.28, QED 0.4
Compound (SMILES): CCc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: AQTQPWWZYYYRSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.5, ALogP 4.08, HBA 4, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(I)c4)nc(I)nc32)[C@@H]1O
InChIKey: TVBNDGNGIFVZLS-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 603.2, ALogP 2.78, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): N[C@@H]1c2ccccc2OC12CC1CCC(C2)N1c1cnc2c(N3CCCc4ncccc43)n[nH]c2n1
InChIKey: AIIYCKLWWHXLGP-DRUBCJJOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by electrophysiological analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 480.58, ALogP 3.79, HBA 8, HBD 2, PSA 109.08, QED 0.45
Compound (SMILES): CC([Se]c1cccc2ccccc12)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FBLBVXAMGPEBFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from 5-HT6 receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 427.41
Compound (SMILES): Nc1cccc2c1cnn2C1CCC(=O)NC1=O
InChIKey: JQUNMWPNAPLWEB-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 244.25, ALogP 0.6, HBA 5, HBD 2, PSA 90.01, QED 0.57
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccccc3O)ccc12
InChIKey: BXOABPCQTGANGT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human N-terminal Ecto-5'-nucleotidase
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): CCC(C(=O)Nc1ccc(-c2cncc(Cl)c2)cn1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: HZXGBYDERHQWTP-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 472.96, ALogP 3.62, HBA 7, HBD 2, PSA 126.83, QED 0.51
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccccc2F)CC1)c1cccc2ncccc12
InChIKey: IOWQWGHPVVXWED-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: human P2X7 channel assay by automated patch-clamp: In order to directly monitor the block of P2X7 channel, an electrophysiological assay was developed and implemented on the QPatch16X automated electrophysiology instrument.HEK-293 cells expressing the P2X7 channels were cultured in modified EMEM.72 hours before experiment, 5 million cells were seeded onto T225 flasks. Just before the experiment cells were washed twice, detached from the flask with trypsin-EDTA, re-suspended in the suspension solution and placed on the QPatch 16x.The compounds (20 mM in a 100% DMSO) stored at −20° C. were prepared the day of the experiment (a first dilution 1:20 in 100% DMSO to prepare a 1 mM stock solution, then a 1 microM solution in external solution+a serial dilution 1:10).The standard whole-cell voltage clamp experiments were performed at room temperature. For these experiments the multihole technology was used and the data were sampled at 2 KHz.The intracellular solution contained (mM) 135 CsF, 10 NaCl, 1 EGTA, 10 HEPES, (pH 7.2 with CsOH) whereas the extracellular contained (mM) 145 NaCl, 4 KCl, 0.5 MgCl2, 1 CaCl2, 10 HEPES, 10 Glc (pH 7.4 with NaOH).After establishment of the seal and the passage in the whole cell configuration, the cells were held at −80 mV. The P2XR7 current was evoked by applying 100 microM of BzATP alone (4 times) and then in the presence increasing concentrations of the compound under investigation (1, 10, 100 and 1000 nM).The pre-incubation periods 5 to 8 contain increasing concentrations of the compound of interest (1, 10, 100 and 1000 nM), as illustrated in FIGURE.The maximal inward current evoked by BzATP in absence or presence of increasing concentrations of the compounds under investigation was measured and normalized. The potential modulatory effect was measured as % of control and as IC50 determined fitting the dose-response curves data with the following equation:Y=100/(1+10^((Log IC50-X)*HillSlope))where:X: log of concentrationY: normalized response, 100% down to 0%, decreasing as X increases.LogIC50: same log units as XHillSlope: slope factor or HS, unitless.
Measurement: IC50 = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 526.58, ALogP 5.78, HBA 6, HBD 1, PSA 67.35, QED 0.32
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3C(F)(F)F)no2)CCCN1c1ccc(F)cc1
InChIKey: SCOPHKPQDZEXHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 5.33, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)N2CCC2)CC1
InChIKey: DTQMLVQZKCAJRF-HWKANZROSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at human GPR183 expressed in CHO-K1 cells co-expressing Gqi5 assessed as inhibition of 7alpha,25-OHC induced calcium mobilization incubated for 30 mins by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 379.36, ALogP 1.99, HBA 4, HBD 0, PSA 62.32, QED 0.74
Compound (SMILES): CC(C)(Oc1c(Br)cc(CN2C(=O)CN(c3ccc(C(F)(F)F)cc3)C2=O)cc1Br)C(=O)O
InChIKey: OFUSDBKUMIIORB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 594.18, ALogP 5.44, HBA 4, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@]23CO[C@@H]1[C@@H]2O[P@](=O)(S)OC[C@H]1O[C@@H](n2cnc4c(=O)[nH]ncc42)[C@H](O[P@](=O)(S)OC3)[C@@H]1O
InChIKey: PDIKEFKBKWXZAT-HGLNMCSASA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING expressed in human THP-1 cells expressing IRF inducible SEAP reporter construct assessed as increase in interferon production incubated for 24 hrs by QUANTI-Blue colorimetric assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 703.55, ALogP 0.36, HBA 19, HBD 5, PSA 252.17, QED 0.14
Compound (SMILES): COCCn1cc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2c(Cl)cccc21
InChIKey: DRDCSFDDQJVHJK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Pore Permeation Assay: Agonist-induced pore formation was determined by measuring cellular uptake of YO PRO fluorescence dye in HEK293 transfected with human P2X7 receptor. A HEK293 cell over expressing human P2X7 was harvested using HQTase reagent to detach the cells from T75 cm flask. The harvested cells are centrifuged @ 1200 rpm for 5 min at room temperature. The viability of cells was determined by Trypan blue dye and the cells are plated @ 10,000 cell/well in 50 ul volume in a 384W BD Poly lysine coated plate and incubated overnight at 37 C. After overnight incubation, the culture medium was replaced with 35 ul/well assay buffer (5 mM KCl, 0.1 mM CaCl2, 5 mM Glucose, 10 mM HEPES buffer pH7.4 containing 125 mM NaCl. The serial dilution of compounds was performed using Bravo liquid handling instrument and the compounds were added using Bravo to the cell assay plate starting at 2.5 uM with three dilutions for 10 points. The positive control inhibitor compound was added to column 23. The plate was shaken slowly on a plate shaker for 10 seconds. The cells were incubated with the compound for 20 minutes at room temperature. After the incubation period, YO PRO dye (1 uM) along with BzATP (10 uM) were added to cells at 10 ul/well. The plate was centrifuged at 1000 rpm for 5 seconds and incubated at room temperature for 30 minutes. The uptake of YO PRO dye into the cells was measured using Envision Fluorescence plate reader instrument (Perkin Elmer).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.82, ALogP 4.89, HBA 3, HBD 1, PSA 43.26, QED 0.63
Compound (SMILES): COC1CCC(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)CC1
InChIKey: BRXMORYBBKIQAM-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.4, ALogP 3.1, HBA 4, HBD 3, PSA 95.69, QED 0.68
Compound (SMILES): CC1(COc2ccc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@H](O)CC4)n3)cc2)COC1
InChIKey: RRANDNHQYJZJJN-KOMQPUFPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin)
Measurement: IC50 = 29.56 nM (pChEMBL 7.53000020980835)
Descriptors: MW 452.48, ALogP 4.37, HBA 7, HBD 3, PSA 88.53, QED 0.57
Compound (SMILES): Cc1cccc(CN(C)c2ncnc3[nH]c(-c4ccc(CO)cc4)cc23)c1
InChIKey: KXUSCHVJJBSONI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to autoinhibited CSF1R (538 to 939) (unknown origin) expressed in Escherichia coli BL21 strain assessed as dissociation constant incubated for 1 hr under shaking condition by qPCR method
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 358.45, ALogP 4.06, HBA 4, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(Nc1cnc(-c2ccccc2)s1)N1[C@H]2CC[C@@H]1c1ccnc(F)c1C2
InChIKey: DKCZWJICZCLDGI-XJKSGUPXSA-N
Target: G-protein coupled receptor 65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYL9
Assay: Antagonist activity at recombinant human GPR65 expressed in human 1321N1 cells assessed as reduction in cAMP level incubated for 30 mins by HTRF assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 380.45, ALogP 4.64, HBA 4, HBD 1, PSA 58.12, QED 0.66
Compound (SMILES): COc1ccc2nccc(OC[C@@H]3CC[C@@H](NC(=O)c4cc(F)c(Br)c(F)c4)CO3)c2n1
InChIKey: NHXTWWVJRWMAAW-KGLIPLIRSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling incubated for 30 mins in presence of ATP
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 508.32, ALogP 4.04, HBA 6, HBD 1, PSA 82.57, QED 0.51
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cc(C)cc(C)c2)c(F)c1
InChIKey: BYQCGTILJIJILA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.35, ALogP 4.69, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCC3(CCN(CCc4ccccc4)C3)C2)cc1
InChIKey: UOCUDHYXPMZEFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-(+)-pentazocine from rat liver homogenate S1R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 351.45, ALogP 3.74, HBA 4, HBD 0, PSA 49.62, QED 0.61
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccc3[nH]nc(C4CC4)c3c2)cc1
InChIKey: UMYXOYNLNGNINC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate pre-incubated for 15 min and measured after 1 hrs by HTRF assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 302.34, ALogP 3.56, HBA 3, HBD 2, PSA 81.57, QED 0.78
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cc(Cl)cc3[nH]ccc23)nc2c(S(C)(=O)=O)csc12
InChIKey: XKMDHGNOGKSVGM-LLVKDONJSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin)
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 462.98, ALogP 4.12, HBA 7, HBD 1, PSA 88.18, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@H]1c1cccc(F)c1
InChIKey: CTRJCMDYSUHZCI-QZIGDIDDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1214 nM (pChEMBL 5.920000076293945)
Descriptors: MW 566.07, ALogP 6.05, HBA 5, HBD 4, PSA 99.69, QED 0.29
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCC3COC3)c2n1NCCCNC(=O)c1ccc2ccccc2c1
InChIKey: XDZOZORUOKFAEA-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 624.7, ALogP 3.45, HBA 10, HBD 4, PSA 167.42, QED 0.14
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)NCCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCN)NC(=O)CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
InChIKey: WOYRYBDDOIPDIG-YUCOWNEHSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-N2 as substrate preincubated for 10 to 15 mins followed by substrate addition and measured after 60 to 120 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 851.42, ALogP 1.33, HBA 10, HBD 8, PSA 289.29, QED 0.07
Compound (SMILES): CC[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: KDQJLHFPKFEKFH-FTQGCKHGSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.56, ALogP 5.09, HBA 2, HBD 2, PSA 40.46, QED 0.68
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3cccnc3)c2c1)c1ccc(C(F)(F)F)c(F)c1
InChIKey: GIPVSAMXEJJSQJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human full length recombinant DYRK1A assessed as remaining activity using RRRFRPASPLRGPP as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 400.33, ALogP 5.04, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)N(C)O)CCC3)c(F)c2)c1
InChIKey: ZPEHKMMPAKZUAK-BMSJAHLVSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH by colorimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.4, ALogP 3.91, HBA 4, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)[C@@H](C)CC
InChIKey: OSBWEQAOENBUAC-YULYEBFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal His tagged recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate assessed as substrate hydrolysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1685.05
Compound (SMILES): NC(=O)c1cccc(C#CCN(C[C@H]2C[C@@H](n3ccc4c(Cl)ncnc43)[C@H](O)[C@@H]2O)C(=O)C2CCCCC2)c1
InChIKey: ZWCNDJGGBSUREN-DFXJHMEVSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length recombinant human NNMT expressed in Escherichia coli BL21(DE3) cells using nicotinamide as substrate preincubated for 30 mins followed by substrate addition by fluorescence-based SAHH-coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 550.06, ALogP 2.93, HBA 7, HBD 3, PSA 134.57, QED 0.32
Compound (SMILES): CCOCC(=O)NC1CCC(C(=O)Nc2nc3cc(F)c(Oc4ccc(F)c(NC(=O)Cc5cccc(C(F)(F)F)c5)c4)cc3s2)CC1
InChIKey: XFILTIZQOUTBFV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to human wildtype full length RIPK1 (M1 to K305 residues) expressed in bacterial expression system assessed as dissociation constant by kinome scan kd select based qPCR analysis
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 690.69, ALogP 7.22, HBA 7, HBD 3, PSA 118.65, QED 0.14
Compound (SMILES): Cc1cc(=O)oc2c(NC(=O)c3ccc(Cl)c(Cl)c3)c(O)ccc12
InChIKey: WGLJEAMEHOXBTC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTITN-5B1-4 insect cells using p-tyramine as substrate incubated for 10 mins followed by substrate addition measured after 15 mins by Amplex Red assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 364.18, ALogP 4.37, HBA 4, HBD 2, PSA 79.54, QED 0.52
Compound (SMILES): C=CS(=O)(=O)NCCc1ccc(Nc2ncc(C)c(-c3cnn(C(C)C)c3)n2)cc1
InChIKey: ZGCZZPJVONUJPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Mus musculus
UniProt: Q62120
Assay: Inhibition of JAK2 V617F mutant in mouse BaF3 cells
Measurement: IC50 = 169.5 nM (pChEMBL 6.769999980926514)
Descriptors: MW 426.55, ALogP 3.58, HBA 7, HBD 2, PSA 101.8, QED 0.54
Compound (SMILES): C=CC(=O)N1CCCN(C(=O)C2CCCN(Cc3ccc(NC(=O)N[C@@]45C[C@@H]6C[C@@](C)(C[C@@](C)(C6)C4)C5)c(F)c3)C2)CC1
InChIKey: WOIQPRXFURMSKK-COLOTUKFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using PHOME as substrate assessed as 6-methoxynaphthaldehyde product formation preincubated with compound for 10 mins followed by substrate addition and measured by fluorescence based analysis
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 593.79, ALogP 5.16, HBA 4, HBD 2, PSA 84.99, QED 0.45
Compound (SMILES): Cc1cc(Nc2nc(NCc3ccc(Cl)c(C(=O)Nc4cc(F)ccc4F)c3)nc3[nH]ncc23)n[nH]1
InChIKey: XRPNCCIJNVBSFF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 509.91, ALogP 4.92, HBA 7, HBD 5, PSA 136.3, QED 0.21
Compound (SMILES): CO[C@H]1[C@H](O)[C@@H](O)c2nc(CCc3cccc(Oc4ccccc4)c3)cn2[C@@H]1C(=O)O
InChIKey: QVWJDZKITFFVCA-DOIPELPJSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of recombinant human GUSbeta using 4-MUG as substrate pre-incubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.45, ALogP 2.51, HBA 7, HBD 3, PSA 114.04, QED 0.53
Compound (SMILES): C=Cn1cc[n+](Cc2ccc(O)c(C=O)c2)c1
InChIKey: QITFUHMLMNZTHM-UHFFFAOYSA-O
Target: 5'-nucleotidase (SINGLE PROTEIN), Mus musculus
UniProt: Q61503
Assay: Inhibition of mouse Ecto-5'-nucleotidase
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 229.26, ALogP 1.44, HBA 3, HBD 1, PSA 46.11, QED 0.64
Compound (SMILES): CCOC(=O)COC(=O)Nc1cc(C)ccc1C
InChIKey: AFMKQHXYJNDRFC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 251.28, ALogP 2.42, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNC(=O)OCc1ccc(C(C)C)cc1
InChIKey: QFJQWXGWJVDSRB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 2142 nM (pChEMBL 5.670000076293945)
Descriptors: MW 575.67, ALogP 4.36, HBA 9, HBD 3, PSA 155.39, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1)OC12CC3CC(CC(NCC(=O)N4Cc5ccccc5C4)(C3)C1)C2
InChIKey: SNJMPTCVRXGLLV-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of N-terminal human recombinant DPP8 expressed in Sf9 insect cells using Ala-Pro-paranitroanilide as substrate incubated for 15 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 459.59, ALogP 4.14, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): O=c1cc(OCCCNC2CCN(Cc3ccccc3)CC2)c2ccc(-c3ccc(F)cc3)cc2o1
InChIKey: NWEFIMKHVTZOJK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.59, ALogP 5.62, HBA 5, HBD 1, PSA 54.71, QED 0.25
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(Br)cc4F)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: DTHSJRSUDUUQFI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 644.93, ALogP 7.49, HBA 7, HBD 2, PSA 97.84, QED 0.17
Compound (SMILES): Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
InChIKey: XKLSPKTUYQAZHW-INIZCTEOSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in Escherichia coli Rosetta (DE3) pLysS assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 473.46, ALogP 1.52, HBA 7, HBD 5, PSA 180.4, QED 0.26
Compound (SMILES): CC(C)CN(CCCc1ccccc1)Cc1ccc2ccccc2c1
InChIKey: QPZCQZRXCJHWCT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate measured for 3 mins by Ellman's method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 331.5, ALogP 5.93, HBA 1, HBD 0, PSA 3.24, QED 0.49
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)C(=O)NCCCCc1ccccc1)C(C)C
InChIKey: YFGBSZIJBXPJHD-ZYEMSUIVSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 682.83, ALogP -0.44, HBA 8, HBD 9, PSA 253.15, QED 0.04
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CNCCCCCC(=O)O)cc1
InChIKey: FYOMUPTYOBORKF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.65, ALogP 5.35, HBA 7, HBD 3, PSA 106.06, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2ccc3ccccc3c2)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: GQUWEVAYCADWIY-NSVAZKTRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant preincubated for 15 mins and measured by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 566.75, ALogP 3.78, HBA 5, HBD 3, PSA 121.6, QED 0.24
Compound (SMILES): Cn1ncc2c(NC34CC(F)(C3)C4)nc(NCC3(N)CC3)nc21
InChIKey: ZAFGISFZKQNKBT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 317.37, ALogP 1.32, HBA 7, HBD 3, PSA 93.68, QED 0.77
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)CCN4C(=O)CN3CCN(C(C)=O)CC3)nc2N1CC1CCCC1
InChIKey: AGPXNBSUAVZEBN-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) using BET peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 604.76, ALogP 3.03, HBA 9, HBD 1, PSA 114.45, QED 0.49
Compound (SMILES): C[C@@H]1NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: CDHOQEHTFUNKKJ-DKXGLPMMSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R stably expressed in human Flp-In-293 cells assessed as cAMP accumulation incubated for 45 mins in presence of IBMX by Lance Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 965.07, ALogP -0.08, HBA 12, HBD 12, PSA 367.2, QED 0.03
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)nc2)[C@H](C)C1
InChIKey: ZUDFOFBHPJHVPB-GDBMZVCRSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 403.49, ALogP 2.65, HBA 6, HBD 3, PSA 109.73, QED 0.6
Compound (SMILES): COC(=O)C(Cc1cccc(OC)c1I)NC(=O)CCNCc1ccccc1
InChIKey: IWZYSCDXQIAFHW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes assessed as inhibition constant incubated for 60 mins by microbeta 2 scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.35, ALogP 2.68, HBA 5, HBD 2, PSA 76.66, QED 0.3
Compound (SMILES): C[C@H](Oc1nc2c(F)c(-c3cc(O)cc4ccc(F)cc34)c(CCC#N)cc2c2c1NC(=O)CN2C1C2CNC1C2)[C@@H]1CCCN1C
InChIKey: MBEVVZZVXDVGDC-GBBBWYFLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange of bodipy-GDP for GppNHp incubated for 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 638.72, ALogP 5.48, HBA 8, HBD 3, PSA 113.75, QED 0.24
Compound (SMILES): O=C1NC(NC23CC4CC(CC(O)(C4)C2)C3)=N/C1=C\c1ccc2ncsc2c1
InChIKey: DPDVVGCNUWGGRS-XRVIQIRUSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.5, ALogP 2.8, HBA 6, HBD 3, PSA 86.61, QED 0.68
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCCN(S(=O)(=O)CCC(=O)O)C3)cc1C#N
InChIKey: GBHBXUPRNNLGHG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as beta-arrestin2 recruitment incubated for 90 mins by chemiluminescence based assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 472.56, ALogP 3.48, HBA 6, HBD 1, PSA 116.93, QED 0.59
Compound (SMILES): COCCNC(=O)[C@H]1O[C@@H](n2cc(-c3ccn(C)n3)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: WGRUKSXKFNXKQQ-MOROJQBDSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 417.43, ALogP -1.2, HBA 11, HBD 4, PSA 162.57, QED 0.36
Compound (SMILES): O=C(O)c1ccc2cccc(NS(=O)(=O)c3cccc4cccnc34)c2n1
InChIKey: XMNZEIUPHBPJCO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to human recombinant MMP-2 CD assessed as inhibition constant using OMNIMMP as substrate incubated for 30 mins by fluorescence based analysis
Measurement: Ki = 20730 nM (pChEMBL 4.679999828338623)
Descriptors: MW 379.4, ALogP 3.28, HBA 5, HBD 2, PSA 109.25, QED 0.56
Compound (SMILES): N#Cc1ccc(-c2cncc(CO)c2)cc1F
InChIKey: FLBDKMGLQAYKCJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 228.23, ALogP 2.25, HBA 3, HBD 1, PSA 56.91, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NCc2ccccc2-c2cccc(F)c2)CC1
InChIKey: NUGWCMSUXVODFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopmaine D2S receptor expressed in CHO cell membrane assessed as inhibition constant by competition binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.6, ALogP 4.51, HBA 4, HBD 2, PSA 56.84, QED 0.45
Compound (SMILES): COC[C@@H]1NC(=O)[C@@H](NC(C)=O)Cc2cccc(c2)Oc2cccc(c2)C[C@@H](C(=O)NCC(F)(F)F)NC1=O
InChIKey: MWQLBOCNTCZQGB-FKBYEOEOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.53, ALogP 1.38, HBA 6, HBD 4, PSA 134.86, QED 0.44
Compound (SMILES): C#Cc1n[nH]c2c(-c3cn(C(C)c4ccccn4)c(=O)[nH]c3=O)cc(F)cc12
InChIKey: PLEFMUFIOKQOHV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET D1228V (unknown origin) using ATP and poly(L-glutamic acid-L-tyrosine) as substrate incubated for 60 mins measured by ADP-Glo kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.36, ALogP 2.2, HBA 5, HBD 2, PSA 96.43, QED 0.54
Compound (SMILES): CC1(C)C[C@H]2[C@@H]3CC=C4C[C@@H](OC5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1O
InChIKey: ODSMLQCKMVNHCD-ZUFQXEPJSA-N
Target: Oxysterol-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969R2
Assay: Displacement of [3H]-25-OHC from human ORP4 overexpressed in HEK293T cell lysate assessed as inhibition constant
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 402.62, ALogP 5.86, HBA 3, HBD 1, PSA 38.69, QED 0.59
Compound (SMILES): Cc1ccc(C(NC(=O)c2cnn(Cc3ccc(Cn4ccccc4=O)cc3)c2)B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIKey: AFMXDJSYGSJSDR-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-D-Pro-Phe-Arg-AFC peptide substrate measured after 1 mins by fluorometric assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 556.45
Compound (SMILES): COc1c(OCc2cccc([N+](=O)[O-])c2)ccc2c1N=C(NC(=O)c1ccc(N)nc1)N1CCN=C21
InChIKey: BWAYXCQNGYCPDU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Inhibition of N-terminal 6His-tagged PI3KC2beta (unknown origin) expressed in Escherichia coli DH10 infected in Sf21 insect cells incubated for 60 mins in the presence of ATP by Kinase-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.48, ALogP 2.65, HBA 10, HBD 2, PSA 157.57, QED 0.4
Compound (SMILES): Clc1cc(-c2cn(Cc3cn4cc(CNCC5CCC5)ccc4n3)nn2)c2cn[nH]c2c1
InChIKey: DLXPJWPAKWEJKT-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 446.95, ALogP 4.06, HBA 7, HBD 2, PSA 88.72, QED 0.39
Compound (SMILES): CCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(F)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: STMWXPZBSNCMIH-QGHWIGIDSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 626.14, ALogP 7.31, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): O=C(O)C1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: FWJWSGDQYHKCSN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 526.44, ALogP 5.7, HBA 7, HBD 3, PSA 103.27, QED 0.35
Compound (SMILES): Cn1ccc2cc(/C=C3\N=C(NC45CC6CC(CC(C6)C4)C5)NC3=O)ccc21
InChIKey: NFTDGASFBRRENP-GRSHGNNSSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.49, ALogP 3.56, HBA 4, HBD 2, PSA 58.42, QED 0.79
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3ccccc3S(N)(=O)=O)nc2-c2ccccc2)cc1OC
InChIKey: OFDSMHBYMLGSEU-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 by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 112.1 nM (pChEMBL 6.949999809265137)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): Nc1ccnc(NC(=O)[C@H]2O[C@@H](n3cc(-n4cccn4)c4c(N)ncnc43)C[C@@H]2O)c1
InChIKey: FTDYJFSEVYUEEV-BJJXKVORSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 421.42, ALogP 0.46, HBA 11, HBD 4, PSA 172.02, QED 0.37
Compound (SMILES): COc1cccc2cc(CNCCCOc3ccc4ccc(=O)[nH]c4c3)sc12
InChIKey: JKJHTKJCOHWEQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 394.5, ALogP 4.31, HBA 5, HBD 2, PSA 63.35, QED 0.44
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(F)cc2)[C@H](C)C1
InChIKey: HALQCRHZEQWMBI-RHSMWYFYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr by TR-FRET Lanthascreen assay
Measurement: IC50 = 123.4 nM (pChEMBL 6.909999847412109)
Descriptors: MW 395.48, ALogP 3.53, HBA 4, HBD 3, PSA 73.05, QED 0.62
Compound (SMILES): CCCCN1[C@@H](CC(C)(C)C)[C@@]2(CNc3cc(Cl)ccc32)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)cc1OC
InChIKey: IEDYKXIAONMXIM-JNHBBQSGSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDM4 (14 to 111 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 656.63, ALogP 8.21, HBA 5, HBD 3, PSA 90.9, QED 0.22
Compound (SMILES): CC(c1ccccc1)n1cc(-c2c(-c3ccc(Cl)cc3)nc3ccccn23)nn1
InChIKey: TULZNKYLQVYWRL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR LBD in human HepG2 cells incubated for 24 hrs by firefly luciferase reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 399.89, ALogP 5.52, HBA 5, HBD 0, PSA 48.01, QED 0.4
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)c1nc2cc(-c3cc(N)ncn3)ccc2s1
InChIKey: NUAFQODJAZYOPI-UHLUBPPHSA-N
Target: Threonine--tRNA ligase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P26639
Assay: Inhibition of human cytosolic ThrRS assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 408.47, ALogP -0.15, HBA 10, HBD 4, PSA 174.18, QED 0.45
Compound (SMILES): Cc1cc(-c2n[nH]c(C)c2-c2cc(F)c(N3CCC4(CCS(=O)(=O)CC4)C3)c(F)c2)ccn1
InChIKey: WMOGDWORLOIQCD-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 472.56, ALogP 4.44, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): COc1c(F)cccc1Nc1c(-c2ccncc2OCC(C)(C)OC)[nH]c2c1C(=O)NCC2
InChIKey: ZOEVXMKZJWZLFX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Kinase Assay: Exon 20-Mutant-EGFR(V769_D770insASV): For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into either a black low volume 384well microtiter plate or a black 1536 well microtiter plate (both Greiner Bio-One, Frickenhausen, Germany), 2 μl of a solution of EGFR in aqueous assay buffer [50 mM Hepes pH 7.0, 10 mM MgCl2, 1 mM dithiothreitol, 0.5 mM EGTA, 0.3 mM activated sodium ortho-vanadate, 0.005% (w/v) bovine serum albumin, 0.005% (v/v) Tween-20] were added and the mixture was incubated for 15 min at 22° C. to allow pre binding of the test compounds to the enzyme before the start of the kinase reaction. Then the kinase reaction was started by the addition of 3 μL of a solution of adenosine tri phosphate (ATP, 3.33 mM=>final cone, in the 5 μL assay volume is 2 mM) and substrate (1.67 μM=>final cone, in the 5 μL assay volume is 1 μM) in assay buffer and the resulting mixture was incubated for a reaction time of 30 min at 22° C. The concentration of EGFR was adjusted depending of the activity of the enzyme lot and was chosen appropriate to have the assay in the linear range, typical concentration was 2.5 pg/μl. The reaction was stopped by the addition of 3 μl of a solution of HTRF detection reagents (83.3 nM streptavidine-XL665 [Cisbio Bioassays, Codolet, France] and 1.67 nM PT66-Tb-Cryptate, an terbium-cryptate labelled anti-phospho-tyrosine antibody from Cisbio Bioassays [instead of the PT66 Tb cryptate PT66 Eu Chelate from Perkin Elmer can also be used]) in an aqueous EDTA-solution (133.3 mM EDTA, 0.2% (w/v) bovine serum albumin in 50 mM HEPES pH 7.5).
Measurement: IC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 454.5, ALogP 4.06, HBA 6, HBD 3, PSA 97.5, QED 0.48
Compound (SMILES): CCC(C(=O)O)c1ccc(-c2cncnc2)c(F)c1
InChIKey: LKTIRPQROJRUNF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 260.27, ALogP 2.86, HBA 3, HBD 1, PSA 63.08, QED 0.92
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(C)=O)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: RNPAVNUNUSEGKY-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in human whole blood assessed as reduction in IFNalpha-induced STAT5 phosphorylation preincubated for 1 hr followed by IFNalpha stimulation and measured after 15 mins by fluorescence assay
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 397.4, ALogP 0.74, HBA 10, HBD 3, PSA 148.84, QED 0.55
Compound (SMILES): Cn1ncc2c(NCC(F)(F)F)nc(NC[C@@H](N)c3ccccc3)nc21
InChIKey: WOWHSALJLYMUGY-GFCCVEGCSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 365.36, ALogP 2.45, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)N1CCC2(CCN(CCc3ccccc3)C2)C1
InChIKey: KMMIROYTOHLSLE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-(+)-DTG from rat liver homogenate S2R incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCOc1ccccc1-c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)C[C@H]2CC)c(C(=O)NCCN)c1
InChIKey: CUEJGIDEYWJGCM-JOCHJYFZSA-N
Target: Adrenocorticotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01718
Assay: Displacement of [[125I]-Tyr23]-ACTH (1-39) from human MC2R incubated for 1.5 hrs by Topcount scintillation counting method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 569.53, ALogP 5.49, HBA 5, HBD 2, PSA 87.9, QED 0.36
Compound (SMILES): N#Cc1cccc(CC(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)Cc2nnn[nH]2)c1
InChIKey: IBNAPOUBCCZRIQ-KRWDZBQOSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Antagonist activity at human FFA2 expressed in Flp-In-T-REx-293 cells co-expressing eYFP assessed as inhibition of propionate-induced cAMP accumulation preincubated with compound for 20 mins followed by propionate addition and measured after 25 mins in the presence of forskolin by TR-FRET analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 414.39, ALogP 2.6, HBA 5, HBD 2, PSA 107.35, QED 0.62
Compound (SMILES): Fc1ccc2c(c1)OC1(C=C2)CCNCC1
InChIKey: BKKQXLKJWBUHTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 219.26, ALogP 2.35, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3C[C@H]4CNC[C@@H]4C3)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: XMWUWJGAWGUCMR-UIOOFZCWSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of fluorescent tracer 4-(4-(1-(4-(1-(6-(3-carboxylato-4-(3-iminio-3H-xanthen-9-yl)benzamido)hexyl)-4,5-dihydro-1H-pyrrol-3-yl)butyl)piperidin-1-ium-4-yl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoate from human P2Y14R stably expressed in CHO cells assessed as inhibition constant by flow cytometry
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.55, ALogP 7.6, HBA 2, HBD 2, PSA 49.33, QED 0.3