lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCSC)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: GBQUCJPCSDEXKK-FTVAONANSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by fluorescence polarization assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 2859.31
Compound (SMILES): CCn1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC2CCCCC2)C(N)=O)c(=O)c2ccc(C)nc21
InChIKey: KKKMXBILUUIZPF-UQTYJRDZSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1312.72
Compound (SMILES): CN1CCN(CCCn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
InChIKey: XHSLNZNYPXAQPS-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 376.33, ALogP 4.74, HBA 3, HBD 0, PSA 11.41, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cccc(C(O)C(F)(F)F)c2)cc1N1CCCC1
InChIKey: ILRALVVEMQRCLM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta40 (unknown origin) aggregation measured every 15 mins by fluorescence based analysis
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 366.34, ALogP 4.46, HBA 4, HBD 1, PSA 66.61, QED 0.64
Compound (SMILES): O=C(Nc1nnc(SCc2ccccc2)s1)c1snnc1C1CC1
InChIKey: ZNZUUCCVRMHMMC-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 375.5, ALogP 3.81, HBA 8, HBD 1, PSA 80.66, QED 0.52
Compound (SMILES): C/C(=N\OCc1cncc(C(=O)O)c1)c1ccc(OCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)cc1Cl
InChIKey: HQFODTAWDWYSJJ-QNVXDBMFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 54.8 nM (pChEMBL 7.260000228881836)
Descriptors: MW 601.97, ALogP 7.38, HBA 8, HBD 1, PSA 116.27, QED 0.14
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(N)=O
InChIKey: RAKSRYSWJAGCST-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-WIN55212-2 from CB1R in rat brain membranes incubated for 60 mins by radioligand competitive binding assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 365.44, ALogP 2.29, HBA 5, HBD 2, PSA 94.94, QED 0.73
Compound (SMILES): COc1ccc([Se]CC(C)N)cc1
InChIKey: VXHHVGXCZBPIOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 244.2
Compound (SMILES): C=C[C@H]1[C@@H](/C(=C/O)C(=O)OC)C[C@H]2c3[nH]c4ccccc4c3CCN2[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XAYUCVICBPYPRE-RUPNCQHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 530.57, ALogP 0.65, HBA 10, HBD 6, PSA 164.94, QED 0.14
Compound (SMILES): Nc1ncncc1-c1ccnc2c1cnn2-c1c(F)cc(F)cc1F
InChIKey: QDVXFCABIBZQOF-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 342.28, ALogP 2.88, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc(C2CC(C(F)(F)F)n3nc(C(N)=O)cc3N2)cc1
InChIKey: CUOXDRIVQZAHTF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: IC50 = 45800 nM (pChEMBL 4.340000152587891)
Descriptors: MW 324.31, ALogP 2.95, HBA 4, HBD 2, PSA 72.94, QED 0.89
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN[C@H](c4ccccc4)[C@H]3C[C@@H]12
InChIKey: IMEISPRDMAZFRF-CBWOQMMESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 3013.01 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.54, ALogP 5.22, HBA 3, HBD 1, PSA 41.46, QED 0.72
Compound (SMILES): CCCCc1nc2c(N)nc(NCc3ccncc3)cc2n1Cc1ccccc1
InChIKey: CIFGPLPQVWCWAP-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.5, ALogP 4.41, HBA 6, HBD 2, PSA 81.65, QED 0.47
Compound (SMILES): O=C(CNc1cc(Cl)cc(Cl)c1)N1CCOCC(Nc2ncnc3[nH]ccc23)C1
InChIKey: QPMZPARQSFKDFC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of unphosphorylated BTK (unknown origin) in the presence of ATP by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.31, ALogP 3.02, HBA 6, HBD 3, PSA 95.17, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C)cc4n3CCC(C)C)cc2)cc1
InChIKey: FWCFBWGATJJCTG-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.67, ALogP 6.03, HBA 5, HBD 1, PSA 81.06, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@]1(C)CCCCCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC1=O)[C@@H](C)O
InChIKey: HZZIKEHDARTUPE-PUZYHYNUSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to human MDM4 assessed as inhibition constant by fluorescence based assay
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1801.17
Compound (SMILES): CCOC(=O)c1oc(-c2ccc(Cl)cc2)nc1O
InChIKey: NFTVVISMIYYQIF-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.67, ALogP 2.88, HBA 5, HBD 1, PSA 72.56, QED 0.87
Compound (SMILES): CN(C[C@H]1C[C@@H]1CCNC(=O)c1cc2ccccc2[nH]1)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1
InChIKey: MLTDYDQBGQSVJK-PWIZWCRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)7-OH-DPAT from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 443.55, ALogP 3.12, HBA 4, HBD 3, PSA 85.92, QED 0.41
Compound (SMILES): CO[C@@H](C)CN1CC[C@@]2(C)c3cccc(O)c3C[C@@H]1C2(C)C
InChIKey: SPRQKOMHAQHTFJ-IRWQIABSSA-N
Target: Glutathione hydrolase 1 proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P19440
Assay: Inhibition of human GGT1
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 303.45, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIKey: JZNLIGCQYLOUMT-XFXZXTDPSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of C-terminal 6His-tagged recombinant Staphylococcus aureus SrtA with 1 to 59 residues truncated from N-terminus expressed in Escherichia coli BL21 (DE3) using dabcyl-QALPETGEE-edans as substrate preincubated for 1 hr followed by substrate addition and measured for 1 hr by FRET assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 251.2, ALogP 1.04, HBA 6, HBD 2, PSA 121.9, QED 0.35
Compound (SMILES): CN(c1cc(-c2ccc(N)nc2)cnc1Cl)S(=O)(=O)c1ccccc1
InChIKey: LGXNOGFTOVLMEN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP Glo luminescent assay
Measurement: IC50 = 11325 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.85, ALogP 3.2, HBA 5, HBD 1, PSA 89.18, QED 0.71
Compound (SMILES): Nc1nc2c(ccn2CC(=O)Nc2ccncc2Cl)c(=O)[nH]1
InChIKey: MOOOFDHGGWGWDP-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 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.72, ALogP 0.99, HBA 6, HBD 3, PSA 118.69, QED 0.67
Compound (SMILES): CCOC(=O)N1C[C@@H]2C[C@H]1CN2c1nc(-c2cnc(N)c(OC(F)F)n2)cc(N2CCC(F)(F)C2)n1
InChIKey: OYNJYGXCFZHONL-RYUDHWBXSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 512.47, ALogP 2.38, HBA 10, HBD 1, PSA 122.83, QED 0.58
Compound (SMILES): CCOC(=O)COc1cc(CN(CCCn2c(CCOC)nc3c(N)nc4ccccc4c32)C(=O)CN(CC)CC)ccc1OC
InChIKey: BQLJJLMNJQXBPT-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 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 634.78, ALogP 4.07, HBA 11, HBD 1, PSA 134.27, QED 0.16
Compound (SMILES): COc1ccc2nnc3c(C)nc(-c4cc(OCCC[18F])ccc4F)n3c2n1
InChIKey: AAJCENMHNPMXLK-LRFGSCOBSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 385.37, ALogP 3.53, HBA 7, HBD 0, PSA 74.43, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)n[nH]1
InChIKey: QKPXNLFXGWMNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: O00506
Assay: Inhibition of STK25 (unknown origin) by FRET assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 390.51, ALogP 3.18, HBA 4, HBD 3, PSA 103.95, QED 0.73
Compound (SMILES): Clc1ccc2c(c1)N=C(N1CCN(c3ccccc3)CC1)CCN2
InChIKey: USHJZTUJVFHKQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor assessed as inhibition constant
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 340.86, ALogP 4.01, HBA 4, HBD 1, PSA 30.87, QED 0.85
Compound (SMILES): COc1ccc(Nc2c(-c3ccc4[nH]nc(C)c4c3)nc3cnc(N4CCN(C)CC4)cn23)cc1OC
InChIKey: MBSQIXRDMCEFDK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) using C-terminal biotinylated tetra-acetylated histone H4 peptide as substrate incubated for 2.5 hrs by alphascreen assay
Measurement: IC50 = 12720 nM (pChEMBL 4.900000095367432)
Descriptors: MW 498.59, ALogP 4.09, HBA 9, HBD 2, PSA 95.84, QED 0.36
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1cncc(C#N)c1
InChIKey: GJBXSIMIVYGXRN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 316.36, ALogP 3.53, HBA 5, HBD 2, PSA 95.82, QED 0.77
Compound (SMILES): Cc1ccc([Te]CC(C)N)cc1
InChIKey: GKTWDUKXLXNUMA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by fluorescence spectrophotometry analysis
Measurement: IC50 = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 276.84
Compound (SMILES): Cc1ccc(NCC[C@@H]2CCCN3CCCC[C@H]23)c2c(=O)c3ccccc3sc12
InChIKey: BENIBYVETVNODM-GHTZIAJQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.6, ALogP 5.79, HBA 4, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(-c3cccc(-n4cnnn4)c3)no2)cc1
InChIKey: CXJHGTLIKOZHJE-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 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 319.32, ALogP 2.99, HBA 7, HBD 0, PSA 78.86, QED 0.58
Compound (SMILES): O=C(Nc1ccc([C@@H]2C[C@H]2NCC2CC2)cc1)c1ccc(-c2ccccc2)cc1
InChIKey: OIBXNKRQIHNPEZ-LOSJGSFVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.51, ALogP 5.46, HBA 2, HBD 2, PSA 41.13, QED 0.57
Compound (SMILES): Cc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O
InChIKey: VFKOXOKVQKGOTG-GLKRBJQHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 342.39, ALogP 3.74, HBA 5, HBD 1, PSA 68.9, QED 0.74
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3cccc(Oc4ccccc4)c3)o2)nc2ccc([N+](=O)[O-])cc12
InChIKey: JMJJLSXDXWMAQS-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 22220 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.42, ALogP 6.56, HBA 6, HBD 1, PSA 115.7, QED 0.23
Compound (SMILES): CO/C(O)=C(\C#N)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: QZFJNEHKQKZVND-MHWRWJLKSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.26, ALogP 1.96, HBA 7, HBD 1, PSA 119.89, QED 0.57
Compound (SMILES): COc1cc(F)c([C@H]2CCN(CCC(F)F)C[C@@H]2NC(=O)Nc2ccc(Cl)cc2)c(F)c1
InChIKey: VCXNANLLKWGXHE-LPHOPBHVSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in CHO cells assessed as increase in calcium flux incubated for 50 mins by FLIPR calcium 5 dye based fluorescence assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.9, ALogP 5.26, HBA 3, HBD 2, PSA 53.6, QED 0.54
Compound (SMILES): COc1ccc2c3c(n(C)c2c1)C(C)=[N+](C)CC3
InChIKey: BFEGIYKTVGATBR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity to MAO-A (unknown origin) assessed as inhibition constant
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 243.33, ALogP 2.19, HBA 2, HBD 0, PSA 17.17, QED 0.7
Compound (SMILES): COc1ccccc1-n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: DYQAJCMBCBEEHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 537.62, ALogP 3.93, HBA 10, HBD 2, PSA 110.33, QED 0.34
Compound (SMILES): CCc1nnsc1C(=O)Nc1nnc(SCc2cccc([N+](=O)[O-])c2)s1
InChIKey: DRVZRWAPFROHTR-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Activation of Kir6.2/SUR1 (unknown origin) channel opening expressed in human T-REx-293 cells by thallium flux assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.49, ALogP 3.4, HBA 10, HBD 1, PSA 123.8, QED 0.27
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](CC2CCCCC2)c2cc(OC)c(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GCITTXYQOILPIC-GVBYMILNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to wild type FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 761.91, ALogP 7.55, HBA 10, HBD 1, PSA 139.29, QED 0.13
Compound (SMILES): Cc1ccc(-c2ccncc2)c(C(=O)N2CCC(Cc3ccccc3)C(O)C2)c1
InChIKey: OOCBPPHXWOWQET-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues) expressed in Escherichia coli DH5alpha using [14C] cholesterol as substrate preincubated for 15 mins followed by substrate addition and measured after 5 min in presence of beta-NADPH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 386.5, ALogP 4.12, HBA 3, HBD 1, PSA 53.43, QED 0.73
Compound (SMILES): CC1(C)c2ccccc2N(Cc2ccc(OCCCC(=O)NO)cc2)C1c1cccnc1
InChIKey: APYUDVHFMXBUIH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as fluorogenic substrate incubated for 120 mins by microplate reader assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 431.54, ALogP 4.79, HBA 5, HBD 2, PSA 74.69, QED 0.3
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CNCCCCCCCCCCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: BNUWENPJQLIQFO-RTAOZKFSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Induction of degradation of USP7 (unknown origin)
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 940.16, ALogP 6.46, HBA 13, HBD 4, PSA 200.86, QED 0.04
Compound (SMILES): N/C(=N\C(=O)CCO)[C@H](Cc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1
InChIKey: UWZFWAKDXDFCQH-INIZCTEOSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK293 cells assessed as increase in calcium flux incubated for 45 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 423.3, ALogP 2.99, HBA 3, HBD 4, PSA 116.81, QED 0.4
Compound (SMILES): Cc1nccc2c1[nH]c1cc(C(=O)O)ccc12
InChIKey: SEFIYEBVHUPDRC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 226.24, ALogP 2.72, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): COc1cc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)ccc1OC(=O)c1ccccc1
InChIKey: NTESWYRKYSNDOQ-BWAHOGKJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 1 hr by absorbance based analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.53, ALogP 5.45, HBA 6, HBD 1, PSA 105.5, QED 0.2
Compound (SMILES): O=C1N=C(N2CCN(Cc3ccc(C(=O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIKey: SOFUUVSWPFTAGY-UNOMPAQXSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human recombinant ATX
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 476.39, ALogP 4.48, HBA 5, HBD 1, PSA 73.21, QED 0.66
Compound (SMILES): Cc1c(O)c(O)c(C=O)c(COCc2ccccc2)c1-c1cc(F)ccc1F
InChIKey: PPLDNGYKPCWJGR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.38, ALogP 4.88, HBA 4, HBD 2, PSA 66.76, QED 0.47
Compound (SMILES): Cc1c(Cc2cccc(N(C)S(=O)(=O)CCCNCCCC(=O)N3CCN(c4ccc(Nc5c(C(N)=O)cnc6ccc(-c7cnc8ccccc8c7)cc56)cc4C(F)(F)F)CC3)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12
InChIKey: RSQAMAZGLIDGOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1098.22
Compound (SMILES): COC1=CC2CCN(C)C3CC(c4ccccc4)C(=C1OC)C23
InChIKey: DSPHBCNXIROUNN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] raclopride from D2DR (unknown origin)
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 311.43, ALogP 3.55, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc5scnc5c4)n3)nc2)CC1
InChIKey: RGRRHQWMAQNGTO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of hexa His-tagged DYRK2 (72 to 479 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as substrate phosphorylation using 4E-BP1 as substrate in presence of [gamma33-P]ATP incubated for 2 hrs by scintillation counter analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.55, ALogP 3.67, HBA 8, HBD 1, PSA 87.14, QED 0.5
Compound (SMILES): O=C1OC(c2ccccc2Br)=NC(=S)C1c1nn[nH]n1
InChIKey: ZALJMXKXKJMOAI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by microtitre plate reader analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 352.17, ALogP 1.38, HBA 6, HBD 1, PSA 93.12, QED 0.65
Compound (SMILES): CN1CCc2ccc(Nc3ncc4c(=O)n(C5C=CCCC5)n(-c5cccc(C(C)(C)O)n5)c4n3)cc2C1
InChIKey: VOWKUHQZSGCZFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human N-terminal His6-tagged recombinant full-length PLK1 expressed in baculovirus infected Sf9 cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 511.63, ALogP 4.22, HBA 9, HBD 2, PSA 101.1, QED 0.39
Compound (SMILES): COc1ncc(C)c2c1c(=O)cc(CO)n2-c1c(Cl)cccc1Cl
InChIKey: JDBLAMMCTHKGTE-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 365.22, ALogP 3.5, HBA 5, HBD 1, PSA 64.35, QED 0.77
Compound (SMILES): Cc1cc(=O)c2c(F)cncc2n1-c1c(Cl)cc(C#N)cc1Cl
InChIKey: MLKRCEWWRVAFRU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Inhibition of recombinant human GIRK1/4 channel
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 348.16, ALogP 4.01, HBA 4, HBD 0, PSA 58.68, QED 0.67
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(N(S(=O)(=O)c3ccc(-c4ccccc4)cc3)S(=O)(=O)c3ccc(-c4ccccc4)cc3)ccc21
InChIKey: DFNJMTYQGZSIMO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 674.8, ALogP 7.79, HBA 6, HBD 0, PSA 104.97, QED 0.16
Compound (SMILES): CCCC(CCC)c1c(CC)nn2c(-c3cc(OC)c(OC)cc3Cl)nc(C)nc12
InChIKey: KXBPFMXEGNPUCD-UHFFFAOYSA-N
Target: Corticoliberin (SINGLE PROTEIN), Homo sapiens
UniProt: P06850
Assay: Binding affinity to CRF (unknown origin) receptor assessed as inhibition constant
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 430.98, ALogP 6.02, HBA 6, HBD 0, PSA 61.54, QED 0.42
Compound (SMILES): COCCCN1CCC(O)(NC(=O)c2nn(C(C)C)c3ccccc23)CC1.O=C(O)C(=O)O
InChIKey: UDLICHXPGUZEQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 374.49, ALogP 2.17, HBA 6, HBD 2, PSA 79.62, QED 0.57
Compound (SMILES): O=C(O)COc1cc(F)ccc1C(=S)NCc1cccc([N+](=O)[O-])c1
InChIKey: LTOGMJNIFXKCMS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant ALR2 expressed in Escherichia coli by Coomassie reagent assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.35, ALogP 2.66, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: UUBZSBJVJMKQMU-ZDUSSCGKSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 617.47, ALogP 2.83, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): O=C(CC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc2c1CCCN2Cc1ccc(OC2CCNCC2)cc1
InChIKey: JPTDUSGPTWNANO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 551.61, ALogP 6, HBA 5, HBD 2, PSA 70.67, QED 0.27
Compound (SMILES): COc1ccc(C(=O)c2nc3c(c(-c4ccccc4)c2N)c(=O)oc2ccc(Br)cc23)cc1
InChIKey: JHBXZZFQGWIPRD-UHFFFAOYSA-N
Target: Muscleblind-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR56
Assay: Binding affinity to MBNL1 (unknown origin)
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.34, ALogP 5.59, HBA 6, HBD 1, PSA 95.42, QED 0.2
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc2F)cn1
InChIKey: FZLZLIAOYSKHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 348.36, ALogP 1.41, HBA 7, HBD 2, PSA 115.79, QED 0.74
Compound (SMILES): O=S1(=O)C=C(c2ccccc2)c2cc3ncnc(Nc4ccc5scnc5c4)c3cc21
InChIKey: UNPIMHZFJOPYSC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 442.53, ALogP 5.16, HBA 7, HBD 1, PSA 84.84, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)[C@@H](O)[C@H]1O
InChIKey: LAEPWYDZBRWDHX-KFAHYOAQSA-N
Target: tRNA (cytosine(38)-C(5))-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O14717
Assay: Inhibition of full-length human DNMT2 expressed in bacteria using tRNA-Asp as substrate and 3H-SAM as cosubstrate by tritium incorporation assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 586.97, ALogP -0.92, HBA 14, HBD 5, PSA 263.15, QED 0.14
Compound (SMILES): CC(C)n1nc(C(=O)NC2CCN(CC3CCOCC3)CC2)c2ccccc21.O=C(O)C(O)C(O)C(=O)O
InChIKey: GKVRUVOZMDJHIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Partial agonist activity at human 5HT4E receptor expressed in CHO cells assessed as cAMP accumulation incubated for 4 hrs by luciferase reporter gene luminescence assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.52, ALogP 3.24, HBA 5, HBD 1, PSA 59.39, QED 0.86
Compound (SMILES): CO[C@@H]1C[C@H](C(=O)Nc2cc(C(N)(CCC3CC3)c3ccccn3)ccc2F)N(C(=O)Nc2ccc(Cl)cn2)C1
InChIKey: HMKGSFLIMYOEKX-ZORXERLGSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-p-nitroaniline as substrate assessed as inhibition constant
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 567.07, ALogP 4.92, HBA 6, HBD 3, PSA 122.47, QED 0.34
Compound (SMILES): CCOc1ccc([N+](=O)[O-])c(N/N=C/c2cccn2C)n1
InChIKey: LMDXCUDSGQRSPY-NTEUORMPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate incubated for 10 mins followed by substrate addition and measured for 20 mins by Fluorescence microplate reader assay
Measurement: IC50 = 6120 nM (pChEMBL 5.210000038146973)
Descriptors: MW 289.3, ALogP 2.17, HBA 7, HBD 1, PSA 94.58, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
InChIKey: KGKAJXOAEOIUMG-JCMHNJIXSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURA (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 529.64, ALogP 5.71, HBA 7, HBD 1, PSA 126.69, QED 0.28
Compound (SMILES): CC(=O)O[C@@H]1CCC[C@@]2(CO)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VSJZHRQZVXIRAK-XDBTUQKASA-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 346.47, ALogP 3.42, HBA 4, HBD 1, PSA 63.6, QED 0.61
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2cc(Br)c(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2Br)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: GQCNIAIUSUEHRN-ABSGTHFKSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1066.89
Compound (SMILES): COc1ccncc1-c1ccnc2c1cnn2-c1ccc(F)cc1
InChIKey: BSRFQZJORYVHTI-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17A1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.33, ALogP 3.63, HBA 5, HBD 0, PSA 52.83, QED 0.58
Compound (SMILES): C[C@]12C=CC(=O)C=C1C[C@H](c1ccc(N)cc1)[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: QIOIEDYFCMKMHB-IHKKISOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 9.908 nM (pChEMBL 8)
Descriptors: MW 375.51, ALogP 4.84, HBA 3, HBD 1, PSA 60.16, QED 0.71
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(C(=O)OC)c1)C(=O)CN1CCCN(C(C)=O)CC1
InChIKey: UAULLZBVVPFBRV-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 627.79, ALogP 4.27, HBA 9, HBD 1, PSA 126.89, QED 0.23
Compound (SMILES): Cn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cn1
InChIKey: FJINXQDJHXTMEL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 354.41, ALogP 0.85, HBA 7, HBD 1, PSA 93.01, QED 0.88
Compound (SMILES): CCNC(=O)c1ccc2c(c1)n(CC)c(=O)c1ccnn12
InChIKey: ZNOPWFNUZNDRBB-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) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 284.32, ALogP 1.42, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CCc1ccc(C(=O)Nc2ccccc2CCCCCc2ccccc2C(=O)O)cc1
InChIKey: IXXBNFCDPUGHLG-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of human MCT4 in human MDA-MB-231 cells assessed as inhibition of lactate efflux preincubated for 30 mins followed by D(+)glucose and measured after 4 hrs by dialysis based UHPLC-ESI-Q-Orbitrap-MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 415.53, ALogP 6.16, HBA 2, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CC(O)C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: YUXCCZUBAUIJSX-DPKSQUOKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged KRAS G12D mutant (unknown origin) using biotinylated KRPep-2d as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 615.73, ALogP 5.95, HBA 8, HBD 2, PSA 94.84, QED 0.28
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2cc(B(O)O)cc([N+](=O)[O-])c2)cc1)c1cc(B(O)O)cc([N+](=O)[O-])c1
InChIKey: JBHJLTFEEOIBFO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease using DabcylKTSAVLQSGFRKME-Edans amide as substrate assessed as inhibition constant
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 493.99
Compound (SMILES): Cc1c(O)ccc2c1ccn2-c1c(Cl)cc(-n2nc(C#N)c(=O)[nH]c2=O)cc1Cl
InChIKey: MZZXZRNBHDAZPF-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Agonist activity at human THRalpha transfected in Huh7 cells co-transfected with luciferase reporter plasmid assessed as reduction in luciferase activity incubated for 16 hrs by Steady-Glo luciferase assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.24, ALogP 3.06, HBA 7, HBD 2, PSA 116.7, QED 0.51
Compound (SMILES): CSCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)c1nc2ccccc2[nH]1
InChIKey: MANBWNSTKHJLJI-INIZCTEOSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 424.57, ALogP 4.58, HBA 4, HBD 3, PSA 90.64, QED 0.54
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@@H]2CCC[C@@H]2C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: YRSVDGJTWAYJOR-DYSFYUKASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length SARS-CoV-2 3CL protease expressed in Escherichia coli BL21 (DE3) using Dacyl-KTSAVLQSGFRKME-Edans fluorogenic peptide as substrate pre-incubated for 10 mins followed by substrate addition by FRET assay
Measurement: IC50 = 18.06 nM (pChEMBL 7.739999771118164)
Descriptors: MW 499.53, ALogP 1.38, HBA 5, HBD 3, PSA 131.4, QED 0.51
Compound (SMILES): CC(O)(C/C=C\c1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: VFOXVDRHVYHLKJ-YFHOEESVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.49, ALogP 4.86, HBA 3, HBD 2, PSA 60.77, QED 0.64
Compound (SMILES): O=C(/N=C1\SC=C(c2ccc([N+](=O)[O-])cc2)C1c1ccccc1)c1cccc2ccccc12
InChIKey: SWGQDALLVYMSDI-DQSJHHFOSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant 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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.52, ALogP 6.86, HBA 4, HBD 0, PSA 72.57, QED 0.25
Compound (SMILES): CC1O[C@H](C)N(S(=O)(=O)c2ccccc2)[C@@H]1C(=O)N[C@@H](CNC(=O)NCc1ccccc1)C(=O)O
InChIKey: PYOAJLYUVZTXSE-IUTZXFJFSA-N
Target: Integrin alpha2/beta1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha2beta1 integrin-mediated cell adhesion to type 1 collagen in human platelets incubated for 30 mins in presence of ADP by microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 504.57, ALogP 0.88, HBA 6, HBD 4, PSA 154.14, QED 0.4
Compound (SMILES): NS(=O)(=O)NCCc1cc2cc(CN3CCOCC3)cc3c(=O)c(C(=O)NCc4ccc(Cl)cc4)cn1c23
InChIKey: HUXULHVJHIDDAM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 558.06, ALogP 1.64, HBA 7, HBD 3, PSA 135.24, QED 0.29
Compound (SMILES): CCOc1ccccc1-c1ccc(-c2nc(NC(C)C(=O)O)c3ccncc3n2)cc1
InChIKey: WWKNQXXAPDFHNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 414.47, ALogP 4.64, HBA 6, HBD 2, PSA 97.23, QED 0.45
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C=O)C[C@@H]3CCNC3=O)N(C(=O)COc3cccc(C(F)(F)F)c3)C[C@@H]21
InChIKey: WWTGAXOPYHRLCU-PILWDZAYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 495.5, ALogP 1.78, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@@H](O)[C@H]3NC(=O)O[C@H]3C[C@@H]2O1
InChIKey: VGKKIDVQXUFYEJ-WXUMCUSRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 229.23, ALogP -0.25, HBA 5, HBD 2, PSA 77.02, QED 0.6
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCCCN5CCC(O)C5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: PFNXVVQUHFIDFN-WFVPVVLXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition of imetit-stimulation ERK1/2 phosphorylation by ELISA analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 452.68, ALogP 4.84, HBA 4, HBD 1, PSA 35.94, QED 0.63
Compound (SMILES): COc1ccc(OCC(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)C3(C)C)cc1F
InChIKey: ITLIZQKXLAJTCO-XAHGZOFNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 Main protease incubated for 10 min by FRET assay
Measurement: IC50 = 37.2 nM (pChEMBL 7.429999828338623)
Descriptors: MW 475.52, ALogP 0.91, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): [2H]C1([2H])CC[C@@]2(COc3nc(N4CC5CCC(C4)N5)c4cnc(-c5cc(O)cc6ccc(F)c(C#C)c56)c(F)c4n3)C[C@@H](F)CN12
InChIKey: SCLLZBIBSFTLIN-OIFOCMJWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 600.65, ALogP 4.71, HBA 8, HBD 2, PSA 86.64, QED 0.32
Compound (SMILES): N#Cc1ccc(Cc2nnc(NC(=O)[C@@H](CO)NC(=O)C3(C(F)(F)F)CCCCC3)s2)cc1
InChIKey: MLIKCSKJRFOTMN-OAHLLOKOSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.5, ALogP 2.93, HBA 7, HBD 3, PSA 128, QED 0.56
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cn(CC4(C)COC4)nc3C(N)=O)co2)ccn1.Cl
InChIKey: PUBZRXYQXCDHAH-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 396.41, ALogP 1.63, HBA 8, HBD 2, PSA 138.16, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCCCNC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)P(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: YPTYPVVQEUNCDM-XKTPZEMDSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of recombinant human HTRA1 using H2-OPT as substrate assessed as increase in fluorescence and measured for 2 hrs by fluorescent plate reader analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1200.34
Compound (SMILES): O=C(Nc1ccc(/C=C/c2ccc(NC(=O)Oc3ccccc3)cc2)cc1)Oc1ccccc1
InChIKey: PYSMYYXLWJZEMP-VAWYXSNFSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 450.49, ALogP 7.08, HBA 4, HBD 2, PSA 76.66, QED 0.31
Compound (SMILES): CC(=O)Oc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: CCHVTQJMTUQCTQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 475.48, ALogP 2.17, HBA 9, HBD 1, PSA 159.14, QED 0.3
Compound (SMILES): COc1ccc(C2=NN(C(N)=O)C(c3cn(-c4ccccc4)nc3-c3ccc(F)cc3)C2)cc1
InChIKey: OPTMGVNNUJHZSO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.49, ALogP 4.92, HBA 5, HBD 1, PSA 85.74, QED 0.46
Compound (SMILES): CCN1CCC(Cc2ccc(Cl)cc2)(C(=O)/C=C(\O)C(=O)O)CC1
InChIKey: RKVUWIUUOBNFHA-PTNGSMBKSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus N-terminal domain of PA endonuclease by fluorescence polarization method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 351.83, ALogP 3.08, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CN1CCN(CCC(=O)N2CCOc3c2ccc2ncnc(Nc4ccc(F)c(Cl)c4)c32)CC1
InChIKey: GVBXPKCAHFAKIP-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 = 25.69 nM (pChEMBL 7.590000152587891)
Descriptors: MW 484.96, ALogP 3.53, HBA 7, HBD 1, PSA 73.83, QED 0.59
Compound (SMILES): CC(C)c1cc(C(=O)N2CC[C@@H](NC(=O)c3ccccc3)C2)[nH]n1
InChIKey: RNQBSNIBYKAZGI-CQSZACIVSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 2.18, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): COc1ccc(CNc2nc3ccccc3c(NCc3ccc(OC)cc3)c2[N+](=O)[O-])cc1
InChIKey: AMMNXXCGEOWULQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) phosphorylation using kit-tyr4 peptide as substrate incubated for 1 hr in presence of ATP by UV-Vis spectrophotometer
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.49, ALogP 5.38, HBA 7, HBD 2, PSA 98.55, QED 0.26
Compound (SMILES): Fc1ccc(-n2c(COc3cccc4cnccc34)nc3ccccc32)c(Cl)c1
InChIKey: TWZJZBRAAGXRQD-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.84, ALogP 5.95, HBA 4, HBD 0, PSA 39.94, QED 0.37
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN(C(=O)/C=C/c1ccc(O)c(O)c1)C3C
InChIKey: ZKSRBUZAVLBYDQ-XBXARRHUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate
Measurement: IC50 = 75320 nM (pChEMBL 4.119999885559082)
Descriptors: MW 378.43, ALogP 3.75, HBA 4, HBD 3, PSA 85.79, QED 0.48