lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4cccc5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: YFAZIIVCUKBMHQ-JUSYPOQYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 3709.47
Compound (SMILES): Cc1nnc(SCC(=O)N(C)c2ccccc2)c2cc3sccc3n12
InChIKey: TWVIYUCQBXMVST-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from TSPO in Sprague-Dawley rat cerebral cortex membranes after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 368.49, ALogP 4.01, HBA 6, HBD 0, PSA 50.5, QED 0.51
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCN2CCN(c3cnccn3)CC2)cc1
InChIKey: AXSBUUREHUWYMO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human H3 receptor expressed in HEK293 cells after 90 mins by liquid scintillation counting method
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 382.55, ALogP 4.15, HBA 5, HBD 0, PSA 41.49, QED 0.61
Compound (SMILES): COc1ccc2nc3ccccc3c(Nc3cccc(-c4nc5c(C(N)=O)cccc5[nH]4)c3)c2c1
InChIKey: PXLJCKAFLFROHB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 459.51, ALogP 5.78, HBA 5, HBD 3, PSA 105.92, QED 0.28
Compound (SMILES): COc1nc(Br)cnc1NS(=O)(=O)c1sccc1-c1ccccc1
InChIKey: SARPIFDXLJZXAS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.32, ALogP 3.78, HBA 6, HBD 1, PSA 81.18, QED 0.67
Compound (SMILES): NC1=NC2(CCN(C(=O)Nc3ccc(F)cc3)CC2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: ZHPPVVTVVABACZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity to human recombinant DHFR using dihydrofolate as substrate after 180 secs by spectrophotometric method
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 429.89, ALogP 2.95, HBA 6, HBD 3, PSA 112.34, QED 0.68
Compound (SMILES): CC(C)CCOc1ccc(-c2cc(C(=O)O)nc(S)n2)cc1C#N
InChIKey: KZSJIEGSBDRDIR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 343.41, ALogP 3.43, HBA 6, HBD 2, PSA 96.1, QED 0.62
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(Cl)c3)C(c3ccccc3F)C2)c1
InChIKey: QRJOWYRVEKGFJV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of [3H]N-Methyl-SSR504734 binding to human recombinant GlyT1c expressed in CHO cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.92, ALogP 3.48, HBA 5, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(NCc2ccccc2)cc1Cl
InChIKey: RLGWCJLIGXSPFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.88, ALogP 1.71, HBA 5, HBD 4, PSA 121.52, QED 0.51
Compound (SMILES): C[C@]1(c2nccc3cc4c(cc23)OCO4)Oc2ccc3c(c2O1)OCO3
InChIKey: LPEUZMZLWYLQCY-IBGZPJMESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP 3.34, HBA 7, HBD 0, PSA 68.27, QED 0.67
Compound (SMILES): CCCCc1ccc(/C(CCC)=N/NC(N)=S)cc1
InChIKey: MRVFTHOGKXEHAG-SAPNQHFASA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 28810 nM (pChEMBL 4.539999961853027)
Descriptors: MW 277.44, ALogP 3.37, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): CC1Cc2c(N/N=C/c3ccc(Cl)cc3)ncnc2N(C)c2ccccc21
InChIKey: WSLMGBKNUISNHL-BRJLIKDPSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human N-terminal MGHHHHHHHHHHSSG-tagged SphK1 (2 to 384 residues) expressed in Escherichia coli Rosetta-2 by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 377.88, ALogP 5, HBA 5, HBD 1, PSA 53.41, QED 0.51
Compound (SMILES): O=C(NCCOc1nc(Cl)nc(Nc2ccc(N3CCOCC3=O)cc2)n1)c1ccc(Cl)s1
InChIKey: DUJVEFUFSFGLMD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid addition and measured after 2 mins by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.38, ALogP 3.16, HBA 9, HBD 2, PSA 118.57, QED 0.44
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3ccc(C(F)(F)F)cc23)CC1
InChIKey: OLNCJDNIJRZQNT-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 483.54, ALogP 4.32, HBA 3, HBD 4, PSA 89.94, QED 0.33
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: ZWLYXPKUZMHTFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 494.93, ALogP 4.41, HBA 4, HBD 1, PSA 69.3, QED 0.46
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CC[C@@H](NC(=O)OC(C)(C)C)C4)ccc1c23
InChIKey: PXAKSBUUUQATCZ-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 445.54, ALogP 3.11, HBA 5, HBD 1, PSA 96.02, QED 0.78
Compound (SMILES): COc1cc(Nc2ncc(NC(=O)c3cc(OC)cc(OC)c3)c(Oc3ccc(C)cc3OC)n2)cc(OC)c1
InChIKey: YGHVFXDVRBFTBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 546.58, ALogP 5.62, HBA 10, HBD 2, PSA 122.29, QED 0.25
Compound (SMILES): O=C1/C(=C\c2ccc3c(c2)OCO3)S/C(=N/c2ccccc2)N1Cc1ccncc1
InChIKey: IHLCSRBSZSFFCI-FYCBZXFJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 58390 nM (pChEMBL 4.230000019073486)
Descriptors: MW 415.47, ALogP 4.61, HBA 6, HBD 0, PSA 64.02, QED 0.58
Compound (SMILES): CC(Oc1ccnc(Nc2cnn(C)c2)c1)c1cccc(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: JIDXZICXPKFNPM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.5, ALogP 6.67, HBA 6, HBD 2, PSA 81.07, QED 0.23
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@@H](F)C2
InChIKey: GTHLUQQEKIJSME-SUMWQHHRSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 365.36, ALogP 2.82, HBA 5, HBD 1, PSA 87.39, QED 0.9
Compound (SMILES): CCCC(Nc1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C)c1ccccc1
InChIKey: MKXAMXPDWRVKHM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 363.51, ALogP 4.97, HBA 3, HBD 1, PSA 35.58, QED 0.79
Compound (SMILES): CCC1(C)CC(CCNCc2ccccc2)(c2ccc(C)cc2)CCO1
InChIKey: ZIRNGNXKDWRMQW-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 HEK293 cell membranes after 1 hr by microbeta TopCount analysis
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 351.53, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): CC(Oc1cccnc1Nc1cnn(C)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: ZWBYWCCGNHMMIW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 529.95, ALogP 6.3, HBA 6, HBD 2, PSA 81.07, QED 0.28
Compound (SMILES): O=C(O)CCc1nc2cc3c(cc2c(=O)[nH]1)CCC3
InChIKey: UTPTWTSQQHSEBZ-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 258.28, ALogP 1.43, HBA 3, HBD 2, PSA 83.05, QED 0.87
Compound (SMILES): O[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: FLCVJBOJFYGFGM-GXBCDIMNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.56, ALogP 3.67, HBA 4, HBD 1, PSA 35.94, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@H](O)C(F)(F)S3(=O)=O)c1
InChIKey: HZDKYXAZAPXCKQ-AWEZNQCLSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 405.3, ALogP 3.84, HBA 5, HBD 1, PSA 87.39, QED 0.78
Compound (SMILES): COc1ccc(-c2ccc(Cl)cc2-c2csc(N(C(=O)[C@@H](CC(=O)O)Cc3ccco3)C3CC3)n2)cn1
InChIKey: AOZQVWPEWUHYNS-QGZVFWFLSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 538.03, ALogP 5.96, HBA 7, HBD 1, PSA 105.76, QED 0.27
Compound (SMILES): C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O[Si](C)(C)C(C)(C)C
InChIKey: NHWQFTKOJGNBBM-HMPHPEQUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 548.79
Compound (SMILES): C#CCN(Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1)C(C)=O
InChIKey: BNIHVFZCIKRKJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 357.44, ALogP 0.95, HBA 6, HBD 2, PSA 87.97, QED 0.59
Compound (SMILES): CC(C)COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl
InChIKey: DIGKNNBDIMGGRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.71, ALogP 4.27, HBA 5, HBD 1, PSA 81.18, QED 0.77
Compound (SMILES): CC[C@H]1C(=O)N(C)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2N1C
InChIKey: NTYLSQUODPDYLG-INIZCTEOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 373.48, ALogP 2.99, HBA 4, HBD 1, PSA 69.72, QED 0.89
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3cc(=O)c4c(O)cc5c(c4o3)C=CC(C)(C)O5)c2O)O1
InChIKey: NDIMEPDEMYOWKO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 418.45, ALogP 5.24, HBA 6, HBD 2, PSA 89.13, QED 0.56
Compound (SMILES): CCC(=O)NC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CNPACSHZKJEBIS-PQYBNRLFSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 429.65, ALogP 5.66, HBA 3, HBD 1, PSA 55.4, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1
InChIKey: PANBHYKUJKZXHG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 321.35, ALogP 4.28, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2ccc(CN3CCCC(O)C3)cc2)cc1
InChIKey: GKNNEWHUNQFSME-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 383.52, ALogP 3.13, HBA 5, HBD 2, PSA 64.93, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN.Cl.Cl.Cl.Cl
InChIKey: HUWZIAHAQAFYJQ-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y epimastigotes PAT assessed as reduction in [3H]-putrescine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 568.94, ALogP 4.9, HBA 6, HBD 6, PSA 134.3, QED 0.06
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: ZPLKMDUVQUPQDW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.42, ALogP 2.1, HBA 4, HBD 1, PSA 86.37, QED 0.7
Compound (SMILES): Cl.Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4c(c3)CCO4)cc21
InChIKey: GXVUGAWTSQLIHF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.43, ALogP 4.58, HBA 6, HBD 1, PSA 82.81, QED 0.5
Compound (SMILES): Cc1cccc(-c2nc3c(NC4CCCC4)ncnc3n2C)c1
InChIKey: VDEBTXCDNXRPRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at recombinant human adenosine A1 receptor transfected in CHO cells assessed as inhibition of CCPA-induced cAMP accumulation preincubated for 10 mins followed by CCPA addition by GloSensor cAMP assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 307.4, ALogP 3.69, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1cc2ncc(C(=O)Oc3ccccc3C)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: HPDAVKSNTNLCBE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.47, ALogP 3.44, HBA 7, HBD 0, PSA 86.97, QED 0.49
Compound (SMILES): c1ccc2c(c1)CN[C@H](CN(CCCN1CCNCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: SPZGRPOIKPGRQR-DQEYMECFSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 419.62, ALogP 2.77, HBA 5, HBD 2, PSA 43.43, QED 0.72
Compound (SMILES): FCC[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-OKHNBNEASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.Cl
InChIKey: AYJMGAFUVYABJX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.55, ALogP 1.04, HBA 6, HBD 4, PSA 130.75, QED 0.42
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)c3cccnc3)c2=O)c1F
InChIKey: RZNDYXPFSXXEHB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 496.49, ALogP 3.55, HBA 7, HBD 1, PSA 92.14, QED 0.42
Compound (SMILES): Nc1ccncc1C(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2ccccc2[nH]1
InChIKey: QERRLDXEORDJPJ-UNMCSNQZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 411.47, ALogP 2.97, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CC[C@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1
InChIKey: UNVYDSCXINFREZ-YPAWHYETSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells assessed as reduction in peak tail current after 2 to 5 mins by patch clamp based electrophysiology assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 382.48, ALogP 3.63, HBA 3, HBD 1, PSA 43.78, QED 0.88
Compound (SMILES): Clc1ccc(-c2[nH]c3cc4c(cc3c2Cn2cncn2)OCO4)cc1
InChIKey: MVJJADKDLIJPHV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 677.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 352.78, ALogP 3.86, HBA 5, HBD 1, PSA 64.96, QED 0.61
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccccc3)C2(C(=O)NC2CCCCC2)c2cc(F)c(F)c(F)c2)cc1
InChIKey: IXAHZLSFXSGWCY-LFVJCYFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 520.55, ALogP 5.89, HBA 3, HBD 1, PSA 58.64, QED 0.25
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(-c3cccc(Cl)c3)c2)c2ccccc21
InChIKey: HUSCESRQQIICJQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 432.86, ALogP 5.57, HBA 4, HBD 2, PSA 88.4, QED 0.44
Compound (SMILES): CN(C(=O)[C@H](CC(=O)O)Cc1ccccc1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OBDALOKUUNSYAK-HNNXBMFYSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.76, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): Cn1c(-c2ccccc2)nc2c(NC3CCOC3)ncnc21
InChIKey: YXOSDWDETWYJOQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.35, ALogP 2.23, HBA 6, HBD 1, PSA 64.86, QED 0.8
Compound (SMILES): COC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1cccc(OC)c1
InChIKey: CKHBYLANBKZVPE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 509.52, ALogP 4, HBA 8, HBD 3, PSA 135.3, QED 0.18
Compound (SMILES): C#CC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Br)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: JAKKTHWZWBKKRV-QTWPVJPXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 3742.34
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1cc[n+](Cc2ccccc2F)cc1.[Cl-]
InChIKey: CDEXGYMPOZMUHP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.37, ALogP 2.96, HBA 2, HBD 0, PSA 41.26, QED 0.54
Compound (SMILES): Nc1ncc2ccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5Cl)CC4)cc3)cc2n1
InChIKey: ISBXIYLTBRTLRK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 108.08 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.37, ALogP 5.54, HBA 5, HBD 3, PSA 110, QED 0.32
Compound (SMILES): CCOC(Cc1ccc(OCCn2c(=O)sc3cc(/C=C/c4cc(OC)cc(OC)c4)ccc32)cc1)C(=O)NC
InChIKey: FVTNIYHCZZDMCS-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human Gal4-fused PPARalpha LBD expressed in African green monkey COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 562.69, ALogP 5.02, HBA 8, HBD 1, PSA 88.02, QED 0.23
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1
InChIKey: BDRLCPRWVOMQFA-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 450.51, ALogP 4.22, HBA 7, HBD 0, PSA 71.17, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)OCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: URLDJGLPRNVRMR-FBSWEULCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 506.61, ALogP 5.92, HBA 7, HBD 1, PSA 96.07, QED 0.33
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1Cl
InChIKey: PPBVJMLHXGVKIC-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 356.18, ALogP 4.08, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CO)c1.Cl.Cl
InChIKey: WTUIIGVFHVZXJE-LTCKWSDVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP -0.29, HBA 4, HBD 5, PSA 111.23, QED 0.36
Compound (SMILES): CCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1
InChIKey: IZUZDXSTWPMHFT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Binding affinity to p53 Y220C mutant (unknown origin)
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 517.46, ALogP 4.77, HBA 4, HBD 2, PSA 38.74, QED 0.41
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(C)c4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4cccc(C)c4)cc23)cc1
InChIKey: BZAJMOVRDQOJBA-XQPPAUJBSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 656.79, ALogP 8.28, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1Cc1ccc(CN)cc1
InChIKey: MZRQRPABQLFPGF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 417.51, ALogP 3.8, HBA 7, HBD 2, PSA 109.05, QED 0.44
Compound (SMILES): O=C(O)CC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: LBHPTQZJNPWDQA-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 356.45, ALogP 3.37, HBA 6, HBD 2, PSA 78.35, QED 0.74
Compound (SMILES): Cc1nc2ccc(C3=C(c4ccc(O[C@H]5CCN(CCCF)C5)cc4)c4ccc(O)cc4CCC3)cc2o1
InChIKey: TWALZUJVLZRAAU-MHZLTWQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by in cell western assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 512.63, ALogP 6.95, HBA 5, HBD 1, PSA 58.73, QED 0.29
Compound (SMILES): CC(C)N(CC(O)COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1)C(C)C.Cl
InChIKey: CZBWOOFOUMMMIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 477.63, ALogP 2.17, HBA 6, HBD 3, PSA 121.96, QED 0.43
Compound (SMILES): CC(=O)NC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: CSRHPCOGCXTMMQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.47, ALogP 2.79, HBA 6, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)cc3)c2c1
InChIKey: ZXHDZUMGUKNNLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human MCF7 cell lysates after 24 to 48 hrs by ELISA
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.54, ALogP 5.13, HBA 6, HBD 2, PSA 79.38, QED 0.37
Compound (SMILES): COc1ccc(C(=O)CCCCc2cc[n+](Cc3cccc(Cl)c3)cc2C(N)=O)cc1OC.[Br-]
InChIKey: IRFLLGLYLUTWJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.97, ALogP 4.39, HBA 4, HBD 1, PSA 82.5, QED 0.26
Compound (SMILES): NC(CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1
InChIKey: QFXCEXQJGXBAQP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase IV (SINGLE PROTEIN), Porphyromonas gingivalis
UniProt: O31048
Assay: Inhibition of Porphyromonas gingivalis N-terminal His-tagged DPP4 expressed in Escherichia coli using Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 521.04, ALogP 3.97, HBA 4, HBD 1, PSA 69.88, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: PYEBRIFMLBGXHB-PBBVDAKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 505.62, ALogP 4.29, HBA 6, HBD 2, PSA 118.69, QED 0.27
Compound (SMILES): CNS(=O)(=O)c1cn(Cc2nc3cc(Cl)ccc3n2CCCS(C)(=O)=O)c2ccccc12
InChIKey: KSRQEZZIOIBKJF-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 495.03, ALogP 3.04, HBA 7, HBD 1, PSA 103.06, QED 0.41
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1cccnc1
InChIKey: MIMFPXHSEXWCLP-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccccc4)cc23)cc1
InChIKey: SGFQSOFPQOAGPC-IOHLRWCLSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 42750 nM (pChEMBL 4.369999885559082)
Descriptors: MW 628.74, ALogP 7.67, HBA 4, HBD 4, PSA 114.5, QED 0.1
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1
InChIKey: CAKDWQKIRMNGHU-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 261.41, ALogP 3.46, HBA 1, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): O=C1N(Cc2nc3cc(C(F)(F)F)ccc3n2CCCCO)c2ccccc2C12CC2
InChIKey: RURGFKZVXVSNMZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.44, ALogP 4.41, HBA 4, HBD 1, PSA 58.36, QED 0.59
Compound (SMILES): COc1cc2c(Oc3ccc(C4SCC(=O)N4NC(=O)Nc4ccccc4F)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: YVRBCSSSEJGXIE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 647.73, ALogP 5.59, HBA 9, HBD 2, PSA 114.49, QED 0.2
Compound (SMILES): O=C(c1ccc(-c2ccccc2)o1)N1CCc2ccccc2C1
InChIKey: XGELPQIADIOXSV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 79600 nM (pChEMBL 4.099999904632568)
Descriptors: MW 303.36, ALogP 4.15, HBA 2, HBD 0, PSA 33.45, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1CC2(CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)C1
InChIKey: LMNMXSZEVASZMR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 1193 nM (pChEMBL 5.920000076293945)
Descriptors: MW 492.55, ALogP 3.74, HBA 5, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): O=C(c1ccccc1)c1ccc2[nH]c(-c3cc4ccccc4[nH]3)nc2c1
InChIKey: VWLMDOICXAJOOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 46.88 nM (pChEMBL 7.329999923706055)
Descriptors: MW 337.38, ALogP 4.94, HBA 2, HBD 2, PSA 61.54, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3cccc(C)n3)cc1C(N)=O)C2.[Br-]
InChIKey: CYPUOEMJUDFMRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 1861 nM (pChEMBL 5.730000019073486)
Descriptors: MW 432.5, ALogP 2.44, HBA 5, HBD 1, PSA 95.39, QED 0.58
Compound (SMILES): COc1ccc2c(Cn3ccnc3)c(-c3ccc(Cl)cc3)[nH]c2c1
InChIKey: CRAYBYHHFLDBMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using androstenedione as substrate and NADPH preincubated for 24 hrs followed by substrate addition measured after 24 hrs by ELISA
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 337.81, ALogP 4.74, HBA 3, HBD 1, PSA 42.84, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3c(C)cccc3C)cc2)n1
InChIKey: ZPTUIPHHTLAHSJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly E4Y1 substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 415.21 nM (pChEMBL 6.380000114440918)
Descriptors: MW 386.46, ALogP 5.13, HBA 3, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(CC(=O)O)NC(=O)c2ccc(Cl)cc2Cl)cc1
InChIKey: CRCTWPVBMDBCCL-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 394.3, ALogP 5.24, HBA 2, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1cc(/C=C/C(=O)c2cccc(Cl)c2Cl)ccc1O
InChIKey: MTUPZCHLMUANHV-FNORWQNLSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 323.17, ALogP 4.6, HBA 3, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(=O)Oc1ccc2c(c1)O[C@H](C=C(C)C)c1c-2oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3
InChIKey: OBNRWSRNLVUHRA-OAQYLSRUSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 460.48, ALogP 5.67, HBA 7, HBD 1, PSA 95.2, QED 0.3
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(C(C)(C)C)C(=O)N2
InChIKey: IOMGTYUZLWIAHR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 300.36, ALogP 3.7, HBA 4, HBD 1, PSA 64.36, QED 0.87
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)SC[C@H]3C(=O)O)cc2)c1F
InChIKey: ODTDKPLFWZOPRW-WMZHIEFXSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 471.94, ALogP 5.5, HBA 4, HBD 1, PSA 66.84, QED 0.53
Compound (SMILES): C/C(=C\CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CC(C)/C=C(\C)C(=O)O
InChIKey: WWEBRRDGICWZRT-NMXNBPBFSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cell microsomal membrane using pGH2 as substrate pretreated for 15 mins followed by substrate addition and measured after 1 min by RP-HPLC method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.62, ALogP 7.29, HBA 3, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)C3CC3c3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: KHZMEQOJTDVAEP-DJPWPSDPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 486.36, ALogP 3.67, HBA 4, HBD 2, PSA 95.41, QED 0.58
Compound (SMILES): COc1ccc2c(OCc3nnc4sc(-c5ccc6[nH]cnc6c5)nn34)ccnc2c1
InChIKey: CXKQYZYVQVBLJU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.47, ALogP 3.86, HBA 9, HBD 1, PSA 103.11, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: CGOUIAUBZUEHGS-HMEGWOCUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in HEK293 cell lysates using radiolabeled cortisone as substrate incubated for 10 mins by scintillation counting method
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 455.57, ALogP 2.8, HBA 3, HBD 2, PSA 78.51, QED 0.69
Compound (SMILES): CCN(CC)CCOc1ccc(Nc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIKey: SXJVQRILPMRREY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent estrogen ligand from recombinant human ERalpha expressed in insect cells incubated for 2 hrs by polarization
Measurement: IC50 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 460.53, ALogP 5.34, HBA 7, HBD 3, PSA 95.17, QED 0.29
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIKey: PMMDMWAIIZBNPJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 716.67, ALogP 7.09, HBA 8, HBD 2, PSA 123.49, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)C1=O
InChIKey: LFLAZMADQSSHMW-IVGYGOIXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 18.64 nM (pChEMBL 7.730000019073486)
Descriptors: MW 3835.39
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1
InChIKey: BYFKZNFHCPUPOC-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.73, ALogP 3.66, HBA 4, HBD 1, PSA 86.46, QED 0.8
Compound (SMILES): CC(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc5ccncc5c4)CC[C@@H]32)C1
InChIKey: AVBNDDNOBSXFEC-AYHYMITASA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 458.69, ALogP 7.21, HBA 2, HBD 0, PSA 33.2, QED 0.48
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)Cc2ccc(O)cc21
InChIKey: GYMSDAHWCCSZJU-KPKJPENVSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1
InChIKey: CWTFAHQTCPCXAZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 399.41, ALogP 4.91, HBA 6, HBD 2, PSA 110.05, QED 0.36
Compound (SMILES): O=C(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)o1
InChIKey: SWYAHXYXHFWTKW-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 256.22, ALogP 1.88, HBA 4, HBD 2, PSA 96.19, QED 0.73