lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43CCl)[C@@H]1CCC2=O
InChIKey: ARAJJIQFVAXTFG-BGJMDTOESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 950.6 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.84, ALogP 4.08, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)NCc2ccc(C)cc2)nn1
InChIKey: RXKOLVMMERFQOL-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 603.68, ALogP 5.08, HBA 9, HBD 3, PSA 122.64, QED 0.19
Compound (SMILES): Cn1cnc2c(c(-c3ccc(O)c(C(N)=O)c3)cn2CC(=O)Nc2ccncc2Cl)c1=O
InChIKey: DLIGCSLDHRTYSK-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Displacement of labelled SMRT peptide from BCL6 BTB domain (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 452.86, ALogP 1.89, HBA 8, HBD 3, PSA 145.13, QED 0.42
Compound (SMILES): O=C1c2scc(-c3cccnc3)c2CCN1C1CNCc2ccccc21
InChIKey: HXLSRFSJDOOWKA-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49366
Assay: Displacement of [3H]spermidine trihydrochloride from N-terminal 6his tagged TEV fused human DHPS expressed in Escherichia coli BL21 (DE3) incubated for 120 mins in the presence of 14 uM NAD+ by radiometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 3.65, HBA 4, HBD 1, PSA 45.23, QED 0.76
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(N)c4)ncnc3n(C)c2=O)CC1
InChIKey: HASVHEDGISWQJO-CQSZACIVSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of 6His-tagged SOS1 (unknown origin) mediated GST-tagged KRAS G12D activation preincubated for 15 mins followed by KRAS G12D addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.52, ALogP 2.81, HBA 7, HBD 2, PSA 106.14, QED 0.63
Compound (SMILES): Cc1ccc(-c2noc(-c3cccc(OCC4CCN(Cc5cccnc5)CC4)c3)n2)cn1
InChIKey: XNWGYPZKFKDPQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using ATC and BTC iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB reagent based assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 441.54, ALogP 4.79, HBA 7, HBD 0, PSA 77.17, QED 0.41
Compound (SMILES): CCCCc1c(C(=O)O)c2ccccc2n1C(=O)c1ccccc1
InChIKey: NKEQTBGRPLGHBY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-Angiotensin II from Angiotensin II type-1 receptor in VSMC cells (unknown origin) by competition radioligand binding assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 321.38, ALogP 4.37, HBA 3, HBD 1, PSA 59.3, QED 0.76
Compound (SMILES): O=c1c2cccnc2nc(-c2cncc(Cl)c2)n1NCc1ccc(Cl)cc1F
InChIKey: XBDXGCWULDSNOC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 416.24, ALogP 4.04, HBA 6, HBD 1, PSA 72.7, QED 0.54
Compound (SMILES): O=C(CCl)Nc1cccc(Oc2cc(NC3CCCC3)ncn2)c1
InChIKey: VUAYTKGCHRGIEL-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of human recombinant full-length MEK7 using JNK1 as substrate incubated for 30 mins followed by ATP addition measured after 1 hr by ADP Glo luminescent assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.82, ALogP 3.8, HBA 5, HBD 2, PSA 76.14, QED 0.78
Compound (SMILES): COC1=C2C=C[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1=O
InChIKey: WDVBVOKOEBJPKU-PFIYWFKMSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 10990.06 nM (pChEMBL 4.960000038146973)
Descriptors: MW 314.43, ALogP 3.84, HBA 3, HBD 0, PSA 43.37, QED 0.74
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C#N)cc(C(C)(C)C)c3)c2C)c1
InChIKey: XDGXSEGCGGLQCH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 419.49, ALogP 4.01, HBA 7, HBD 1, PSA 102.06, QED 0.67
Compound (SMILES): CCCCOc1cc2ccccc2nc1N
InChIKey: XASJHNZIAAPRGU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 216.28, ALogP 3, HBA 3, HBD 1, PSA 48.14, QED 0.8
Compound (SMILES): CSc1ccc2c(c1)N(CCN1CCOCC1)c1ccccc1S2
InChIKey: XSZLWPWBCHYPRT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.53, ALogP 4.34, HBA 5, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): Cc1cccc([C@@]2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)n[nH]c5n4)C[C@@H]32)n1
InChIKey: WJALGVISRRVDHM-UEEOCISISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of recombinant human SHP2 using IRS1 peptide and DiFMUP as substrate incubated for 30 mins followed by DiFMUP addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.98, ALogP 3.23, HBA 8, HBD 2, PSA 114.43, QED 0.4
Compound (SMILES): O=C1NCCc2c1cnn2-c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: MWMZVXWMAIHXLM-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 372.35, ALogP 3.16, HBA 4, HBD 1, PSA 59.81, QED 0.77
Compound (SMILES): O=C(O)C(F)(F)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: BFSLDFGKWLQRNN-QWRGUYRKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.28, ALogP 1.24, HBA 6, HBD 2, PSA 117.61, QED 0.67
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCCn1c(-c2ccc(OS(=O)(=O)[O-])cc2)nc2ccccc2c1=O.[Na+].[Na+]
InChIKey: WNKMKPPNXFGWFF-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 760.85, ALogP 6.23, HBA 12, HBD 2, PSA 196.98, QED 0.08
Compound (SMILES): O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1F
InChIKey: IOUTWRYTULEKGO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P45974
Assay: Binding affinity to biotinylated USP5 zinc finger ubiquitin binding domain (171 to 290 residues) (unknown origin) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 420.46, ALogP 2.21, HBA 4, HBD 2, PSA 103.78, QED 0.75
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(F)c(F)c4F)ncnc3cc2O[C@H]2CCOC2)CC1
InChIKey: QGAZVNRIQTXAGC-INIZCTEOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 0.403 nM (pChEMBL 9.390000343322754)
Descriptors: MW 514.5, ALogP 4.51, HBA 7, HBD 1, PSA 85.81, QED 0.37
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(Br)c3c2)Cn2nnnc2N1C
InChIKey: CJTPGNOOBMOYLH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.22, ALogP 1.67, HBA 7, HBD 2, PSA 104.62, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(CCC)c(OC)c4)nn32)CC1
InChIKey: VZOSDPVVDDOWFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 481.6, ALogP 3.4, HBA 7, HBD 2, PSA 111.71, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)OCCn2cc(-c3ccc(C(F)(F)F)cc3)nn2)cc1
InChIKey: NIDOYRIUFNGOLJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate incubated for 30 secs by ELISA
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 440.4, ALogP 2.47, HBA 7, HBD 1, PSA 117.17, QED 0.59
Compound (SMILES): CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)s1
InChIKey: UPJMHXMNZZSWQM-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length human ALDH1A3 using propionaldehyde as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins in presence of NAD by luminescence microplate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 410.47, ALogP 4.15, HBA 5, HBD 2, PSA 74.33, QED 0.68
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1CCCN(Cc1ccc(CC(=O)OC)cc1)C(=O)CN1CCCC(c2ccc(S(C)(=O)=O)cc2)C1
InChIKey: YKTUONANKVUFFD-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 692.93, ALogP 4.93, HBA 10, HBD 2, PSA 147.82, QED 0.15
Compound (SMILES): Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)sc2c1
InChIKey: KLRLNBSHFXCAKN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.49, ALogP 4.98, HBA 6, HBD 1, PSA 102.2, QED 0.36
Compound (SMILES): CCC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(Br)c3)c21
InChIKey: XZNRDOBVSWVFGP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 70.28 nM (pChEMBL 7.150000095367432)
Descriptors: MW 413.28, ALogP 4.27, HBA 5, HBD 1, PSA 67.35, QED 0.69
Compound (SMILES): COc1nc(N)nc(Nc2ccccc2)c1/N=C/Cc1c(Cl)cccc1Cl
InChIKey: WMYQBPJLVQRDRP-FOKLQQMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.29, ALogP 5.06, HBA 6, HBD 2, PSA 85.42, QED 0.56
Compound (SMILES): CCOC(=O)c1sc(-c2ccc(F)cc2)nc1O
InChIKey: FPLQXRZLRODTMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 267.28, ALogP 2.83, HBA 5, HBD 1, PSA 59.42, QED 0.87
Compound (SMILES): CCCCCCCCCCCCCCCCOC[C@H](CSC[C@@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OCCCCCCCCCCCCCCCC
InChIKey: PZPXRRZZSZBAKN-GSFSDPDBSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells relative to control
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 883.31, ALogP 10.75, HBA 9, HBD 4, PSA 158.8, QED 0.03
Compound (SMILES): N#CSc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: IBTXVINDTFOAMU-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal 31 residues truncated FTO (unknown origin) demethylase activity using m6A containing ssRNA as substrate incubated for 1 hr by LC-MS analysis
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 389.39, ALogP 4.24, HBA 7, HBD 2, PSA 99.78, QED 0.36
Compound (SMILES): Clc1ccc(-c2n[nH]c3ccccc23)cc1Cl
InChIKey: HIKNLLALXRSPTR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using L-tryptophan as substrate by methylene blue dye based spectrometric method
Measurement: IC50 = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 263.13, ALogP 4.54, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): N[C@H](Cc1c[nH]cn1)C(=O)NCCc1ccc(-c2ccccc2)cc1
InChIKey: BMPKZEWBYFPQSA-LJQANCHMSA-N
Target: Neurolysin, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42676
Assay: Activation of recombinant rat Neurolysin using QFS as substrate incubated for 10 mins
Measurement: EC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.42, ALogP 2.31, HBA 3, HBD 3, PSA 83.8, QED 0.62
Compound (SMILES): Nc1ccc(Nc2cc(-c3[nH]cnc3-c3ccc(F)cc3)ccn2)cc1
InChIKey: CGNKYRTVBHREGA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 345.38, ALogP 4.6, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Cc1noc(-c2cccc(F)c2)c1C#CCCCCCNC(=O)C(C)S
InChIKey: ZSCLWKQWMCNIJI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length recombinant HDAC1 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.48, ALogP 4.14, HBA 4, HBD 2, PSA 55.13, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)[C@H]2C[C@@H]2CN2CCN(C)CC2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: FPTFYJNFMAFZBH-IRLDBZIGSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 457.58, ALogP 3.41, HBA 7, HBD 2, PSA 86.28, QED 0.56
Compound (SMILES): O=C(CCCCCCN(Cc1cc2ccccc2[nH]1)Cc1cc2ccccc2[nH]1)NO
InChIKey: XIBGZRVNDWMMFE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 418.54, ALogP 5.11, HBA 3, HBD 4, PSA 84.15, QED 0.16
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](CS[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)OC(=O)CCCCCCCCCCCCCCC
InChIKey: OJOUODVDTHIGED-KVJFLHSLSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 (unknown origin)
Measurement: EC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2372.2
Compound (SMILES): CCN(CC)CC(=O)N(CCCn1c(CCOC)nc2c(N)nc3ccccc3c21)Cc1cccc(OCC(=O)OC2CCOCC2)c1
InChIKey: JMTQZVKYMYRIOV-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 114.7 nM (pChEMBL 6.940000057220459)
Descriptors: MW 660.82, ALogP 4.22, HBA 11, HBD 1, PSA 134.27, QED 0.16
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CC(F)F)[C@@H]1CCC2=O
InChIKey: KDSOBGGNORMIRI-IEYYFSCXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 3999.45 nM (pChEMBL 5.400000095367432)
Descriptors: MW 336.42, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.73
Compound (SMILES): COC[C@@H](NC(=O)C1(C(F)(F)F)CCCCC1)C(=O)Nc1nnc(Cc2ccc(C#N)cc2)s1
InChIKey: ZQLTTWQTDZHDLN-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 495.53, ALogP 3.58, HBA 7, HBD 2, PSA 117, QED 0.58
Compound (SMILES): Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CCN(C4COC4)CC3)c1Cl)n2C
InChIKey: YOLONXDHSMBQTJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4-RORgammat LBD (unknown origin)
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 540.41, ALogP 5.56, HBA 4, HBD 0, PSA 37.71, QED 0.44
Compound (SMILES): CCOC(=O)COc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)NCCN2CCCCC2)c1
InChIKey: ITGCUNFWRBYIOG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 659.83, ALogP 4.78, HBA 10, HBD 2, PSA 137.07, QED 0.12
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cc(F)cc(F)c3)n2)cc1
InChIKey: DNGDWRMDZHYPCT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 19.55 nM (pChEMBL 7.710000038146973)
Descriptors: MW 330.29, ALogP 2.39, HBA 5, HBD 2, PSA 80.04, QED 0.57
Compound (SMILES): Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)nc1OC(F)F
InChIKey: PDNZDVAQMFNPMG-QQFIATSDSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 417.42, ALogP 1.69, HBA 9, HBD 1, PSA 102.52, QED 0.78
Compound (SMILES): CN(C)CCCNc1nc(N)nc2cc(-c3ccccc3)nn12
InChIKey: WICDHIIRVNIUEM-UHFFFAOYSA-N
Target: Calcitonin gene-related peptide 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06881
Assay: Inhibition of CGRP (unknown origin)
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 311.39, ALogP 1.74, HBA 7, HBD 2, PSA 84.37, QED 0.67
Compound (SMILES): CC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cccc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: DSZVTRXLOJZLGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of human BTK
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 663.82, ALogP 4.18, HBA 10, HBD 2, PSA 108.1, QED 0.3
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(-c5ccccc5)nc34)cc2)CC1
InChIKey: XRAKYRSFDRHQLD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Binding affinity to recombinant human HPK1 (1 to 346 residues) expressed sf9 cells incubated for 1 hr by LanthaScreen assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 369.47, ALogP 4.04, HBA 4, HBD 1, PSA 48.05, QED 0.59
Compound (SMILES): C=CC(=O)N(c1ccc(C(C)(C)C)cc1)[C@H](C(=O)NCCc1cccc(F)c1)c1cccnc1
InChIKey: SDIRCAZHIVHVPY-SANMLTNESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant
Measurement: Ki = 38360 nM (pChEMBL 4.420000076293945)
Descriptors: MW 459.57, ALogP 5.14, HBA 3, HBD 1, PSA 62.3, QED 0.47
Compound (SMILES): CCC(=O)N1CCOc2c1ccc1ncnc(Nc3cccc(C(F)(F)F)c3)c21
InChIKey: PJKBSPVIINKBCQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) autophosphorylation by Kinase-Glo luminescent assay
Measurement: IC50 = 837.8 nM (pChEMBL 6.079999923706055)
Descriptors: MW 402.38, ALogP 4.53, HBA 5, HBD 1, PSA 67.35, QED 0.7
Compound (SMILES): CCCCOc1nc(N)c2[nH]c(=O)n(CCCCN3CCOCC3)c2n1
InChIKey: GPPJVROJVRJFAI-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as IFN-alpha production after 24 hrs by electrochemiluminescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.45, ALogP 0.99, HBA 8, HBD 2, PSA 111.29, QED 0.64
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@@]43CO)[C@@H]1CCC2O
InChIKey: WEXKAORQQXRDCM-WTXRSMSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 2301.44 nM (pChEMBL 5.639999866485596)
Descriptors: MW 290.45, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Cl.Cl.NCCCC(=O)Nc1cc(F)cc(OC2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)CC2)c1
InChIKey: KVYMHKPUXUTULY-LPCSYZHESA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 566.72, ALogP 4.98, HBA 6, HBD 3, PSA 105.92, QED 0.37
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)N/C=C1\O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIKey: RQVQDWIBHLGBGN-GXQLDFSKSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: Q03521
Assay: Inhibition of Bacillus subtilis MraY
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 713.71, ALogP -3.05, HBA 12, HBD 11, PSA 312.09, QED 0.08
Compound (SMILES): Cc1cc(=O)c2cc(Oc3ccccc3)ccc2o1
InChIKey: DZJTVJGTZQRCHE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate incubated for 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.27, ALogP 3.89, HBA 3, HBD 0, PSA 39.44, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1(C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CNc2[nH]c3ccccc3c2C1
InChIKey: PNPDRFDLRYVDNH-SZVSUXHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]SP binding to human neurokinin receptor 1 expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 761.72, ALogP 6.23, HBA 7, HBD 5, PSA 150.65, QED 0.08
Compound (SMILES): COc1nccc2c1C(c1ccc(Cl)cc1)=NCc1onc(C)c1-2
InChIKey: VGIGAZXOEKVLKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 339.78, ALogP 4.06, HBA 5, HBD 0, PSA 60.51, QED 0.71
Compound (SMILES): COc1cccc(S(=O)(=O)N(Cc2ccc(NS(=O)(=O)O)cc2)c2nc(-c3ccccc3)cs2)c1
InChIKey: DLTQFAVGKLFIEF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of recombinant human PTPbeta using DiFMUP as substrate preincubated for 10 mins followed by substrate addition and measured after 2 hrs
Measurement: IC50 = 967.6 nM (pChEMBL 6.010000228881836)
Descriptors: MW 531.64, ALogP 4.43, HBA 7, HBD 2, PSA 125.9, QED 0.31
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCN6CCOCC6)cc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: KWEAVCHZUWFZMO-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in ERK phosphorylation incubated for 6 hrs by MSD assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 625.18, ALogP 5.4, HBA 8, HBD 1, PSA 97.1, QED 0.24
Compound (SMILES): O=C(c1sc(-c2cccc(F)c2)nc1O)N1CCCCO1
InChIKey: NBRIJMBZONLPQR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of human TRPM8 expressed in HEK293 cells assessed as reduction in ethyl 4-methoxy-2-phenylthiazole-5-carboxylate induced Ca2+ efflux preincubated for 5 mins followed by ethyl 4-methoxy-2-phenylthiazole-5-carboxylate addition and measured for 3 mins by FLIPR assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 308.33, ALogP 2.82, HBA 5, HBD 1, PSA 62.66, QED 0.93
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]6O[C@H](COS(=O)(=O)O)[C@@H](O[C@H]7O[C@H](COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]7OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6O[SH](=O)(O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)C[C@]4(C)[C@H]3CC[C@]12C.[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH].[NaH]
InChIKey: AYIRVBLMVXTJJR-GSSMMVCYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of HPSE (unknown origin) using fondaparinux as substrate incubated for 18 hrs by fluorescence plate reader analysis
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1677.76
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)c(NC(=O)c2ccc3ccccc3c2)c1
InChIKey: YAHIKJBEKQPNPO-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR in human HeLa cells incubated for 24 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 494.59, ALogP 6.66, HBA 3, HBD 3, PSA 95.5, QED 0.27
Compound (SMILES): C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2O[C@@H](C)CC(C)C)CC1
InChIKey: HSHWXJJPIBMSGB-KRWDZBQOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770-N771 ins NPG mutant (unknown origin)
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 561.49, ALogP 7.19, HBA 6, HBD 1, PSA 76.58, QED 0.22
Compound (SMILES): O=C1NCC/C(=N\Nc2cccnc2Cl)c2c1[nH]c1ccc(F)cc21
InChIKey: TVKHEKZVCHMORX-FSJBWODESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 357.78, ALogP 3.31, HBA 4, HBD 3, PSA 82.17, QED 0.49
Compound (SMILES): CC(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIKey: WKDBRCUUDXLTIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 390.84, ALogP 3.47, HBA 8, HBD 2, PSA 117.81, QED 0.55
Compound (SMILES): COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4-c4ccc(C(=O)NCCCNC(=O)C[C@@H]5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)cc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23
InChIKey: ZXEGZGQJIKUAAS-XZGJJXKASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Induction of BRD4 degradation in human 231MFP cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1025.62
Compound (SMILES): C[C@@H]1CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: DJAGWSNSAWJXLX-CYBMUJFWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 381.44, ALogP 2.3, HBA 6, HBD 2, PSA 96.45, QED 0.83
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCC=CC3c2ccccc2)cc1
InChIKey: ROPDQICAVLKEAY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) expressed in human HeLa cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.59, ALogP 6.57, HBA 5, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): CC(C)=CCC/C(C)=C/CC(/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O
InChIKey: DDCZVMPIHQCZHL-HQSZAHFGSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human GST-tagged GGPP synthase expressed in Escherichia coli BL21 (DE3) preincubated for 10 mins in presence compound followed by incubation for 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.45, ALogP 5.81, HBA 2, HBD 4, PSA 115.06, QED 0.24
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1)[C@H](C(=O)[O-])C(C)C.CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)[O-].O.O.[Na+].[Na+].[Na+]
InChIKey: WKQOOLSTEZSWGB-DGPOMROESA-K
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 847.03
Compound (SMILES): O=C(Nc1cccc(-c2ccc3c(c2)OCCO3)c1Cl)c1nc2c(s1)CNCC2
InChIKey: MBMHUQLUMDNICN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.91, ALogP 4.13, HBA 6, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): COCCNC(=O)CCCN1CCC[C@@H]1Cn1nc(Cc2ccc(Cl)cc2)c2ccccc2c1=O.Cl
InChIKey: FSPHHEQOLOPZPH-VZYDHVRKSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist potency at human H1 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 497.04, ALogP 3.65, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): CN(C)c1ccc2c(c1)C(=O)N(Oc1cccc3c1CCCC3CCCN1CCN(C3CCCCC3)CC1)C2=O
InChIKey: LVTANUBEUFAQCI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 544.74, ALogP 5.49, HBA 6, HBD 0, PSA 56.33, QED 0.41
Compound (SMILES): O=C(O)C(=O)c1sc2c(c1C(=O)O)CCN[C@@H]2CNCc1ccc(O)cc1
InChIKey: IXDYHBLNALXMJD-GFCCVEGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.42, ALogP 1.4, HBA 7, HBD 5, PSA 135.96, QED 0.35
Compound (SMILES): Cc1cccc(-c2[nH]c(NCc3ccccc3F)nc2-c2ccc3[nH]cnc3c2)n1
InChIKey: GGAZVZZWKGGKOY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 by Kinase Glo luminescence assay
Measurement: IC50 = 167.1 nM (pChEMBL 6.78000020980835)
Descriptors: MW 398.45, ALogP 5.07, HBA 4, HBD 3, PSA 82.28, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(=O)c4cccnc4)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JTEZYTUOBQISDP-FAQAHJPFSA-N
Target: Ileal sodium/bile acid cotransporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q12908
Assay: Binding affinity to ASBT (unknown origin) assessed as inhibition constant
Measurement: Ki = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 554.73, ALogP 4.85, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): CC1(C)CN(c2ccncc2NC(=O)c2ccnc(NC(=O)C3CC3)c2)CCO1
InChIKey: XVNLBZLPZWXFED-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 395.46, ALogP 2.69, HBA 6, HBD 2, PSA 96.45, QED 0.81
Compound (SMILES): Cn1ccc(=O)c(O)c1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: FSEDMHXJLQVYKB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP-1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.38, ALogP 2.69, HBA 4, HBD 2, PSA 71.33, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(N(C)C)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: QDADISRZDRFFHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin)
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 355.36, ALogP 3.02, HBA 8, HBD 2, PSA 122.1, QED 0.51
Compound (SMILES): O=c1cc(CO)n(-c2c(Cl)cccc2Cl)c2c(Cl)cnc(OC[C@H](O)CO)c12
InChIKey: DDDSGZFENQKDDY-SNVBAGLBSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.69, ALogP 2.57, HBA 7, HBD 3, PSA 104.81, QED 0.54
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n4c(nc32)CCCCC4)c(Cl)c(F)n1
InChIKey: WVAPBIZHYDNDKJ-HNNXBMFYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to BCL6 BTB domain (unknown origin) assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 673.1, ALogP 3.64, HBA 10, HBD 3, PSA 151.61, QED 0.26
Compound (SMILES): CC1(C)O[C@H]2[C@@H](O1)[C@@H](CNCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O[C@@H]1OC(C)(C)O[C@@H]12
InChIKey: UUBTWFXYKFFDRF-MYOWWLDYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 595.83, ALogP 6.63, HBA 8, HBD 2, PSA 83.1, QED 0.24
Compound (SMILES): C[C@H](CCN1CCC(NC(=O)CCCC(=O)NC2CCN(CC[C@@H](C)c3ccc(-c4ccccc4)cc3)CC2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: YEWJGMLAITUBSV-FZNHDDJXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 713.02, ALogP 9.04, HBA 4, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CC(C)c1nc2c(N)nc3ccccc3c2s1
InChIKey: VRIPIWGHFQQNBF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as activation of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 243.34, ALogP 3.55, HBA 4, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): O=C(N[C@H]1CCNC1=O)c1cnc2nc(N3CCC3)ccc2c1
InChIKey: HDYCPVXELQLTJY-LBPRGKRZSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 311.35, ALogP 0.46, HBA 5, HBD 2, PSA 87.22, QED 0.86
Compound (SMILES): COC/C=C/C(=O)N1CC[C@H](n2nnc3c(O[C@@H](C)[C@@H]4CCCN4C)nc4c(F)c(-c5nn(C)c6ccccc56)c(C)cc4c32)C[C@H]1CC#N
InChIKey: NQTRDANABYJAAI-BHXHEMOUSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) assessed as inhibition of SOS1 mediated nucleotide exchange incubated for 2 hrs in presence of GppNHp by fluorescence based analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 679.8, ALogP 5.49, HBA 11, HBD 0, PSA 127.22, QED 0.19
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCOCC1
InChIKey: RUJLNLDUBFNGHF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 572.71, ALogP 4.05, HBA 9, HBD 1, PSA 115.81, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1NC(=O)c1cc([N+](=O)[O-])c(Sc2c(Cl)cncc2Cl)s1
InChIKey: HGUYKQCRXYQSMF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-EKL as substrate by SDS-PAGE assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 504.4, ALogP 5.17, HBA 8, HBD 1, PSA 119.27, QED 0.36
Compound (SMILES): C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C/C(C)=C/[C@H]3OC(=O)C(=C)[C@H]13)OC2=O
InChIKey: JMUOPRSXUVOHFE-GZZMZBIISA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 (unknown origin)
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 344.36, ALogP 2.16, HBA 6, HBD 0, PSA 78.9, QED 0.33
Compound (SMILES): CCc1cc(F)c(N)c2nc(C3CCC(P(=O)(O)O)O3)n(CC(C)C)c12
InChIKey: PMEIXAJSXYITIE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase by spectrophotometric method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 385.38, ALogP 3.33, HBA 5, HBD 3, PSA 110.6, QED 0.54
Compound (SMILES): c1ccc(COc2ccc(OCCOCCNC3CCCC3)cc2)cc1
InChIKey: CBORAWKKEONTDN-UHFFFAOYSA-N
Target: Forkhead box protein M1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08050
Assay: Binding affinity to recombinant FOXM1 DBD (222 to 360 residues) (unknown origin) by SPR analysis
Measurement: Kd = 26010 nM (pChEMBL 4.579999923706055)
Descriptors: MW 355.48, ALogP 4.19, HBA 4, HBD 1, PSA 39.72, QED 0.61
Compound (SMILES): C=CC(=O)N1CC[C@H](n2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)C1
InChIKey: SJLAAMAKAKHNLF-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of human recombinant cytoplasmic domain FGFR2 (8 to 134 residues) incubated for 120 mins by mobility shift assay
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 385.43, ALogP 2.58, HBA 7, HBD 1, PSA 102.82, QED 0.54
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nc2cc(CNCCO)c(OCC#N)cc2o1
InChIKey: UXKBYCBXVYYRLV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 4.45, HBA 6, HBD 2, PSA 91.31, QED 0.41
Compound (SMILES): Fc1cccc(Nc2nc(-c3nc(-c4ccccc4)cs3)cs2)c1
InChIKey: ZOERZVPVEHYAIE-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 6.494 nM (pChEMBL 8.1899995803833)
Descriptors: MW 353.45, ALogP 5.82, HBA 5, HBD 1, PSA 37.81, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2)Oc2ccccc21
InChIKey: ZKQXQSZQKROBLG-HKWRFOASSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 335.4, ALogP 3.78, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: GGCWHBCVZDGOED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.5, ALogP 4.11, HBA 8, HBD 3, PSA 115.25, QED 0.3
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CCSSC[C@@H](C(N)=O)NC1=O
InChIKey: GMORKTHGQGYYGH-KZPPUNKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO-K1 cells incubated for 1 hr by 1450 microbeta scintillation counter analysis
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 940.17, ALogP -3.79, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CCN(Cc1cc(C)n(CC2CCC2)c(=O)c1)c1ccc(F)cc1
InChIKey: FBWITCDCPMNONO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN2A NMDA receptor (unknown origin) expressed in CHO cells co-expressing GluN1a in the presence of L-glutamate and glycine by Ca2+ influx assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 328.43, ALogP 4.12, HBA 3, HBD 0, PSA 25.24, QED 0.8
Compound (SMILES): CC(C)C(=O)Nc1cc(C(=O)Nc2cnccc2OCC(C)(F)F)ccn1
InChIKey: YYEIHROTXDFNIC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 378.38, ALogP 3.36, HBA 5, HBD 2, PSA 93.21, QED 0.77
Compound (SMILES): Cc1cc(C(=O)NCc2ccccc2)cc(C(=O)Nc2ccccc2)c1Cl
InChIKey: NYRKZLNNDOGSQB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at GST tagged human PPARgamma LBD (231 to 505 residues) expressed in Escherichia coli BL21(DE3) assessed as recruitment of fluorescein labeled corepressor NCOR2 Smrt-ID2 peptide to PPARgamma LBD incubated for 24 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 378.86, ALogP 4.83, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CCN(CC)CCCCN1N=C2c3sccc3CCC2CC1=O
InChIKey: XARSRMXMKNOSHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in HEK cell membrane incubated for 120 mins by microplate beta scintillation counting analysis
Measurement: Ki = 8631 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.5, ALogP 3.37, HBA 4, HBD 0, PSA 35.91, QED 0.72
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Br)c(OC)c4)nn32)CC1
InChIKey: ZMCYWNHBOFVQPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) expressed in baculovirus infected Sf9 cells using Biotin-AVLESEEELYSSARQ-NH2 as substrate preincubated for 1 hrs followed by substrate addition in presence of ATP at Km concentration and measured after 1 hrs by TR-FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 522.83, ALogP 3.85, HBA 6, HBD 2, PSA 102.48, QED 0.58
Compound (SMILES): CCNC(=S)N/N=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1
InChIKey: XPACBFAEZIPDRT-LSCVHKIXSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of human full-length PHGDH incubated for 10 mins by SPR analysis
Measurement: IC50 = 35700 nM (pChEMBL 4.449999809265137)
Descriptors: MW 351.82, ALogP 3.12, HBA 4, HBD 3, PSA 86.86, QED 0.44
Compound (SMILES): O=C1NCc2c1cnn2-c1ccnc(Cc2cc(F)cc(C(F)(F)F)c2)c1
InChIKey: DJBOECJPAOVHRQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293F assessed as cAMP accumulation preincubated for 30 mins followed by cAMP detection reagent and measured after 1 hr by HTRF analysis
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 376.31, ALogP 3.26, HBA 4, HBD 1, PSA 59.81, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1sc(N2CCOCC2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: CCXDKXNHRXJUOE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 424.47, ALogP 4.96, HBA 6, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): Cc1cc(C(=O)NS(=O)(=O)C2CC2)c(F)cc1OCCC1CCC2(CCN(Cc3ccccc3)CC2)C1
InChIKey: LIEBCDQJGPQVQT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) by whole-cell patch clamp assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 528.69, ALogP 5.21, HBA 5, HBD 1, PSA 75.71, QED 0.48