lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(-c2ccc3ncc(C4CCOCC4)n3n2)ccn1
InChIKey: UODWYWUPVMOZMH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Displacement of kinase tracer 236 from ATP-binding site of biotinylated N-terminal TEV-fused/hexahistidine tagged C-terminal avidin tagged human DYRK1A kinase domain (127 to 485 residues) transfected in Escherichia coli BL21 (DE3)-R3 incubated for 1.5 hrs by TR-FRET assay
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 280.33, ALogP 2.69, HBA 5, HBD 0, PSA 52.31, QED 0.72
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-VWLOTQADSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 89.36 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): COc1cccc(OCC2c3ccsc3CCN2C(=O)CN(CC2CCCO2)C(=O)CC(C)C)c1
InChIKey: HVMRGNDERDTQBF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity against human FXR transfected in HEK293T cells co-transfected with pCDNA-hFXR and pRL-TK incubated for 24 hrs by dual-luciferase reporter assay
Measurement: IC50 = 14840 nM (pChEMBL 4.829999923706055)
Descriptors: MW 500.66, ALogP 4.32, HBA 6, HBD 0, PSA 68.31, QED 0.49
Compound (SMILES): O=C(CCCCCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cn(C5CCCC5)nn4)n3)cc2)CC1)NO
InChIKey: VTGUMXBGLAVPKY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 551.67, ALogP 4.31, HBA 10, HBD 3, PSA 124.33, QED 0.17
Compound (SMILES): CCN1CCc2[nH]c(NCc3ccccc3)nc(=O)c2C1
InChIKey: ZGIOZUWNERLEKF-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.36, ALogP 1.76, HBA 4, HBD 2, PSA 61.02, QED 0.9
Compound (SMILES): Cc1ncsc1-c1cc2c(cc1F)[C@@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(F)CC1)C(C)(C)C)CCCC2
InChIKey: PLATVTBSYPPYSR-SPTRTZJMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 588.72, ALogP 4.14, HBA 6, HBD 3, PSA 111.63, QED 0.44
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3)cc3c2ccn3C(C)C)c(=O)[nH]1
InChIKey: BNMPJJOZINHNHQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 213.1 nM (pChEMBL 6.670000076293945)
Descriptors: MW 572.67, ALogP 5.77, HBA 5, HBD 4, PSA 138.66, QED 0.19
Compound (SMILES): COc1cc2c(cc1-c1c(C)n[nH]c1C)ncc1nc(C)n([C@H](C)c3ccccc3)c12
InChIKey: YQBUGSIYIDNIAR-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 411.51, ALogP 5.52, HBA 5, HBD 1, PSA 68.62, QED 0.42
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cc(F)cc(F)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: YLUDRHGIGDWEQQ-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) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 439.86, ALogP 4.6, HBA 7, HBD 1, PSA 87.44, QED 0.44
Compound (SMILES): C[C@H]1CC[C@H](c2ccc(C(F)F)cc2)N(C(=O)C(=O)Nc2cncc(C(N)=O)c2)C1
InChIKey: VINABLDTLWUUMQ-YVEFUNNKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells incubated for 24 hrs by SDMA in-cell western assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 416.43, ALogP 3.06, HBA 4, HBD 2, PSA 105.39, QED 0.75
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C=C(NCCC2CCN(Cc3ccccc3)CC2)C1=O
InChIKey: CYQUVORXHWTTLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.72, ALogP 6.65, HBA 5, HBD 2, PSA 69.64, QED 0.2
Compound (SMILES): CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(C#Cc4ccc5cnccc5c4)c3c2)c1
InChIKey: XUNBZYJIANZYFR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 445.53, ALogP 5.56, HBA 4, HBD 2, PSA 83.56, QED 0.35
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ccncc23)C1=O
InChIKey: USEQNTBZZREJDT-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 323.23, ALogP 1.69, HBA 6, HBD 1, PSA 88.08, QED 0.85
Compound (SMILES): N#Cc1ccc(CN2CCC(Nc3c(-c4cn[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: IALVMTIMQPNYRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.49, ALogP 3.9, HBA 5, HBD 3, PSA 96.42, QED 0.47
Compound (SMILES): Cn1cc(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)cn1
InChIKey: BXCZRMGWNBGALE-CHHVJCJISA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 406.45, ALogP 3.84, HBA 6, HBD 3, PSA 114.08, QED 0.57
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2C[C@H](n3cc(-c4ccccn4)nn3)CN2C1=O
InChIKey: SOCBNUUFEBTEOP-YGCLZACXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at C-terminal HA-tagged human MC4-R stably expressed in HEK293 cells co-expressing GScAMP22P cAMP reporter assessed as inhibition of alpha-MSH induced cAMP production by cell based luminescence assay
Measurement: IC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1235.42
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)OC(C)(C)C)CC1
InChIKey: JSUQRTJFTIZQBO-LJAQVGFWSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 619.71, ALogP 6.82, HBA 8, HBD 0, PSA 93.7, QED 0.22
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc2c(c1)C(=O)NC2=O
InChIKey: KILYODUCHZHNJW-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) by ADP-glo plus luminescence assay
Measurement: IC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 530.55, ALogP 1.74, HBA 10, HBD 3, PSA 150.91, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2cncn2C2CC2)c(O)cc1O
InChIKey: CDVWSEQXFMRSLI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 258.32, ALogP 3.42, HBA 4, HBD 2, PSA 58.28, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)CCc3nnn[nH]3)C2)c(OC(F)F)n1
InChIKey: JCAGOMJIKUPBPI-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 499.52, ALogP 2.98, HBA 7, HBD 2, PSA 125.99, QED 0.46
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1OC(F)(F)F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RZWPBGDZJDMFOP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 482.44, ALogP 2.16, HBA 7, HBD 2, PSA 119.39, QED 0.56
Compound (SMILES): Cc1ccc(Cn2cccc2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: XBRYNDNFWHGTSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.8, ALogP 4.73, HBA 2, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Fc1cnccc1-c1cc(C2CCNCC2)n[nH]1
InChIKey: OCBKWOSSKSMBOO-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of MNK2 (unknown origin) incubated for 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 574.5 nM (pChEMBL 6.239999771118164)
Descriptors: MW 246.29, ALogP 2.08, HBA 3, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(F)cc1
InChIKey: AJMVULHWYFSFPK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 459.48, ALogP 2.24, HBA 8, HBD 3, PSA 159.06, QED 0.37
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1cnccn1
InChIKey: LBSOPGIUKPXFFZ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells expressing NF-kappaB/AP-1 inducible SEAP assessed as increase in SEAP activity incubated for 24 hrs by QUANTI-Blue assay
Measurement: EC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.41, ALogP 3.35, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CCOC(=O)c1c(SCC(=O)Nc2ccccc2)nnc(-c2ccccc2)c1-c1ccccc1
InChIKey: VDYHILZCQWIZCB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 70100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 469.57, ALogP 5.72, HBA 6, HBD 1, PSA 81.18, QED 0.26
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2cscn2)cc1
InChIKey: BFQFZLZUYSLBRQ-FQEVSTJZSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.54, ALogP 3.4, HBA 6, HBD 2, PSA 57.62, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NCCO)cc1Nc1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: QTPXWBPPBNHRRV-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): CC(=O)Nc1cccc(C#Cc2c[nH]c3ncc(-c4ccc5c(c4)OCC4COCCN54)cc23)c1
InChIKey: GVQLPMRKCOOHDJ-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of GST-tagged recombinant human AAK1 (1 to 510 residues) expressed in insect cells using Aha-KEEQSQITSQVTGQIGWR-NH2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 81.68 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.52, ALogP 4.19, HBA 5, HBD 2, PSA 79.48, QED 0.44
Compound (SMILES): Cc1ccccc1-c1cc(-c2csc3ccccc3c2=O)on1
InChIKey: DYGHPFXYNGUANO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.39, ALogP 4.89, HBA 4, HBD 0, PSA 43.1, QED 0.53
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(S(=O)(=O)NCCCCCCC(=O)NO)cc1)(C3)C2
InChIKey: OABRBNWKEKBBQV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 520.7, ALogP 4.29, HBA 5, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2ccc3c(c2)OCCO3)c1
InChIKey: KJZQCSNDEDEBAS-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 432.52, ALogP 4.26, HBA 5, HBD 2, PSA 82.81, QED 0.58
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3cccc(C#CCCCCCCCCN)c3)nc3ccccc3c2[nH]1
InChIKey: HJFFLRNODDGFEP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 509.74, ALogP 8.58, HBA 4, HBD 3, PSA 79.62, QED 0.12
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CCCCNC(C)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: GSLDOCDTLUPKDN-MDAYSTJASA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to human ATAD2B BRD assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 94600 nM (pChEMBL 4.019999980926514)
Descriptors: MW 2559.98
Compound (SMILES): C[C@H](c1cccc(-c2cccs2)c1)N(C)Cc1c[nH]c2ccccc12
InChIKey: LYCMRSZXJBFOPY-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 346.5, ALogP 6.09, HBA 2, HBD 1, PSA 19.03, QED 0.46
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2nc3ccccc3nc2N2CCCCC2)c1
InChIKey: BREGSCPEIFIJLA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 411.49, ALogP 2.52, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc(C2CCCCC2)no1)B(O)O
InChIKey: IIZVZHVTAOUGIU-AWEZNQCLSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human LMP7 beta -5i subunit using Ac-ANW-AMC as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 308.19
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)C(F)F)c(Cl)c1
InChIKey: SXDYUQVPJCWYMY-KWRBWASUSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 503.4, ALogP 4.67, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): Cc1c(CN2CCCC(C(=O)NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)C2)cccc1-c1ccccc1
InChIKey: QCDHXKLOUZYPJQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origin) interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 544.1, ALogP 4.82, HBA 6, HBD 2, PSA 83.28, QED 0.32
Compound (SMILES): CCCCCOc1ccc2oc(=O)cc(/C=N/N=c3\scc(-c4ccccc4)n3[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2c1
InChIKey: ULFOIIHWEYKPTD-ORVAUESNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 763.82, ALogP 5.08, HBA 16, HBD 0, PSA 183.52, QED 0.04
Compound (SMILES): Oc1cc(O)cc(/C=C/c2ccc(O)cc2-c2ccoc2)c1
InChIKey: YQRXVWVHTXKXCR-OWOJBTEDSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.31, ALogP 4.23, HBA 4, HBD 3, PSA 73.83, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(S(N)(=O)=O)C2)c(OC(F)F)n1
InChIKey: YXRNQUBUJDLVPK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 454.5, ALogP 2.51, HBA 5, HBD 2, PSA 114.62, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)N1CCC(CCn2nc(-c3ccc4[nH]ccc4c3)c3c(N)ncnc32)CC1
InChIKey: OOCIWBZVCNSKAK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 = 664.8 nM (pChEMBL 6.179999828338623)
Descriptors: MW 495.59, ALogP 4.51, HBA 7, HBD 2, PSA 114.95, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)c2cc3ccccc3nc2N2CCOCC2)c1
InChIKey: OPXBGRGZMCSQGJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of recombinant human Nav1.8 expressed in HEK293 cells by whole cell patch clamp method
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.47, ALogP 1.97, HBA 6, HBD 2, PSA 114.62, QED 0.68
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(Cc3ccccc3)nn2)cc1F
InChIKey: UKFNVSPKCAMZPI-ZKKBRJJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 340.38, ALogP 3.25, HBA 4, HBD 1, PSA 42.74, QED 0.75
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4[nH]nc(-c5ccc(OCc6ccccc6)cc5)c4c3)cc2)CC1
InChIKey: BPXXTDHOYDIVHU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 825.45 nM (pChEMBL 6.079999923706055)
Descriptors: MW 475.6, ALogP 5.62, HBA 5, HBD 1, PSA 57.28, QED 0.35
Compound (SMILES): CCNCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21.Cl.Cl
InChIKey: ZSYUFOFSZRNFLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 395.51, ALogP 5.7, HBA 3, HBD 3, PSA 61.43, QED 0.32
Compound (SMILES): Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4cc(OC5CCCC5)ccc34)nn2)nc(N)n1
InChIKey: HTISTZVDZLLWMG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor overexpressed in HEK293 cells preincubated for 0.5 hrs followed by NECA stimulation by GloSensor cAMP assay
Measurement: IC50 = 2109.8 nM (pChEMBL 5.679999828338623)
Descriptors: MW 490.57, ALogP 5.02, HBA 8, HBD 2, PSA 131.32, QED 0.34
Compound (SMILES): O=C(NC1(C(=O)Nc2ccsc2)CCCCC1)Oc1ccccc1
InChIKey: IOPATSCQJHWEDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.44, ALogP 4.18, HBA 4, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cn1cc(CNCc2ccccc2)c2cc(C(=O)Nc3ccc(F)cc3)ccc21
InChIKey: DWKAUJJZKBPSIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.46, ALogP 4.86, HBA 3, HBD 2, PSA 46.06, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)Oc2c1ccc(O)c2O
InChIKey: GQYNAQANODCSRC-GHXNOFRVSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 507000 nM (pChEMBL 3.2899999618530273)
Descriptors: MW 272.23, ALogP 2.85, HBA 4, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): CCCCCNC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: FQPHOBMDPNJSQT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.37, ALogP 3.6, HBA 2, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(-c2ccn(C3CCCCO3)n2)cc1
InChIKey: WORGAFANPXAHPF-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 2586 nM (pChEMBL 5.590000152587891)
Descriptors: MW 384.48, ALogP 2.31, HBA 6, HBD 1, PSA 68.62, QED 0.83
Compound (SMILES): CC1=CC(=O)N(Nc2nc(C(F)(F)F)nc3ncccc23)C1=O
InChIKey: OPPMIMDXFZTOJG-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 323.23, ALogP 1.69, HBA 6, HBD 1, PSA 88.08, QED 0.85
Compound (SMILES): Cc1cc(-c2nc3ccccc3s2)c2ncc(OC(F)F)nc2c1
InChIKey: ROKWKFNOIGYUEP-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 343.36, ALogP 4.82, HBA 5, HBD 0, PSA 47.9, QED 0.54
Compound (SMILES): COc1ccccc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: RWZSQFONNWMIFL-BBNYVJOESA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 494.49, ALogP 3.55, HBA 5, HBD 2, PSA 101.57, QED 0.6
Compound (SMILES): CN1CCN(CC(=O)NCC2(Nc3cccc4ccccc34)CCN(Cc3ccccc3)CC2)CC1.Cl
InChIKey: XPZIEIYKRYWKBJ-UHFFFAOYSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [3H]NPVF from monoclonal human NPFF1 receptor expressed in CHO cells incubated for 1 hr by competitive radioligand binding assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 485.68, ALogP 3.65, HBA 5, HBD 2, PSA 50.85, QED 0.51
Compound (SMILES): Cc1ccc2c(c1)CCCCC1(CCNCC1)CNc1nc(n3ncc(C(C)C)c3n1)NC2
InChIKey: SVBAJHORENGYPT-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.63, ALogP 4.68, HBA 7, HBD 3, PSA 79.17, QED 0.5
Compound (SMILES): Fc1cc2cnn(-c3cncc4ccccc34)c2cc1F
InChIKey: RCBFGVKQSIBUNO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 281.26, ALogP 3.85, HBA 3, HBD 0, PSA 30.71, QED 0.53
Compound (SMILES): CCc1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sccc3n12
InChIKey: MCFYJMATYQTMND-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 353.41, ALogP 2.31, HBA 7, HBD 1, PSA 81.29, QED 0.61
Compound (SMILES): Cc1cccc(C)c1Oc1ncccc1-c1cn(C)c(=O)cc1OCC(=O)NC1CC1
InChIKey: UDQVHNWGPGAFHA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 24451 nM (pChEMBL 4.610000133514404)
Descriptors: MW 419.48, ALogP 3.51, HBA 6, HBD 1, PSA 82.45, QED 0.63
Compound (SMILES): O=C(c1ccc2c(c1)Nc1ccccc1S2)c1nc2ccccn2c1-c1ccc(Br)cc1
InChIKey: ATIPPFZBTURLHN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: Inhibition of human MARK4 expressed in Escherichia coli preincubated for 1 hr followed by ATP addition and measured after 30 mins by colorimetric assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 498.41, ALogP 7.2, HBA 5, HBD 1, PSA 46.4, QED 0.26
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DBAHHYFFUPDBKG-HATDQKRTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.352 nM (pChEMBL 9.449999809265137)
Descriptors: MW 3969.45
Compound (SMILES): COc1ccc(OCC(=O)c2ccc(O)cc2)cc1OC
InChIKey: GVDVMTMJLQCVPD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 288.3, ALogP 2.67, HBA 5, HBD 1, PSA 64.99, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: RQQJHFRUFGYCPL-TXAVNGFNSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 3941.44
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3nccc3C2)c2nc(C)c(N3CCC[C@@H](O)C3)nc21
InChIKey: XNDTVGPOUOXLTI-LJQANCHMSA-N
Target: Myelin transcription factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01538
Assay: Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer178 by HTRF analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 516.61, ALogP 2.45, HBA 10, HBD 3, PSA 138.56, QED 0.38
Compound (SMILES): COc1cc2cc(c1)C(=O)N(C)CCCNc1nc(ncc1C(F)(F)F)N2
InChIKey: ZNZYSBRXMRLNBY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 381.36, ALogP 3.14, HBA 6, HBD 2, PSA 79.38, QED 0.79
Compound (SMILES): Cc1nc2c(-c3ccc(C#CCO)c(Cl)c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: GEMVMKODENYREU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.35, ALogP 3.59, HBA 4, HBD 3, PSA 64.18, QED 0.56
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2Cc1ccc(F)cc1
InChIKey: PNYSYOKWVBRZLM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 290.3 nM (pChEMBL 6.539999961853027)
Descriptors: MW 578.53, ALogP 4.59, HBA 7, HBD 2, PSA 119.13, QED 0.28
Compound (SMILES): Nc1ccc2[nH]c(SCC(=O)Nc3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)nc2c1
InChIKey: JMRYKOXQMJWVCA-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 490.55, ALogP 3.07, HBA 10, HBD 3, PSA 173.97, QED 0.15
Compound (SMILES): NCC(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: FUMWITNFDQPLPQ-IZZDOVSWSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.34, ALogP 1.82, HBA 5, HBD 4, PSA 112.65, QED 0.64
Compound (SMILES): COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCc2ccc(Cl)cc2)s1
InChIKey: ZAEYDSHIXXLWTJ-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (67 to 970 residues) ATPase activity expressed in Sf9 insect cells incubated for 40 mins by ADP-glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 452.92, ALogP 5.09, HBA 7, HBD 1, PSA 86.23, QED 0.42
Compound (SMILES): O=C(/C=C/CNC1CCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: LGOLZSGPACQCPU-XBXARRHUSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 539.04, ALogP 6.02, HBA 7, HBD 2, PSA 92.27, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)N[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: PYAOQJIGUKKTAQ-HWIGTIQTSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 576.78, ALogP 6.71, HBA 5, HBD 2, PSA 95.94, QED 0.36
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(N)ncnc32)C1
InChIKey: YWLLSMLBQPKZPY-LJQANCHMSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 508.59, ALogP 4.41, HBA 9, HBD 1, PSA 116.98, QED 0.35
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(N3CCC(CN4CCC(O[C@H]5C[C@H](Oc6cc(N7C8CCC7CN(c7cc(-c9ccccc9O)nnc7N)C8)ccn6)C5)CC4)CC3)no2)C(C)C)cc1
InChIKey: QQVCUSPUMMUFTD-UWKHHCSMSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1121.42
Compound (SMILES): O=c1c(-c2ccc(O)cc2)cc2[nH]nc(C3CC3)c2n1-c1ccc(OC(F)F)cc1
InChIKey: VKNVIYVNBQTXLQ-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 409.39, ALogP 4.57, HBA 5, HBD 2, PSA 80.14, QED 0.51
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2ccnn2C)cc1)C(C)(C)C
InChIKey: XKGKVBGGQGUTRM-HLAWJBBLSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of NanoLuc-fused VHL (unknown origin) transfected in live HEK293 cells using NanoGlo as substrate incubated for 1 hrs by tracer based NanoBRET assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.56, ALogP 1.22, HBA 6, HBD 3, PSA 116.56, QED 0.61
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)[nH]c(=O)n3C2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: UXTLEFIELKLQFQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 613.76, ALogP 4.9, HBA 7, HBD 3, PSA 121.45, QED 0.26
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4ncccc4=O)ccnc3c2)CC1
InChIKey: GEUAKRODAMGWKG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 631.67, ALogP 3.8, HBA 9, HBD 1, PSA 126.31, QED 0.27
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1ccccc1)c1cc(Cl)ccc21
InChIKey: GTBOOAUESOIWJV-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 323.78, ALogP 4.01, HBA 4, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ccc4c(-c5cn[nH]c5)n[nH]c4c3)c2)n(-c2ccc(F)cc2)n1
InChIKey: UQSQJOQPNAARFP-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 549.61, ALogP 6.96, HBA 6, HBD 5, PSA 128.34, QED 0.15
Compound (SMILES): C=C(C)c1c([C@@H](CC(=O)O)CC(=O)Nc2ccc(C)cc2C)noc1[C@H]1C[C@@H](CC(C)C)C1
InChIKey: RSSSBBCTOLRYFT-NJYVYQBISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of GAL4 DNA-binding domain fused RORgamma (unknown origin) transfected in CHO-K1 cells incubated for 2 days by luciferase assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 452.6, ALogP 6.45, HBA 4, HBD 2, PSA 92.43, QED 0.43
Compound (SMILES): COc1ccc2c(N3C[C@@H](Cl)[C@@H]4OC[C@@H](OCc5ccccc5)[C@@H]43)ncnc2c1OC
InChIKey: SQXUDQUNSOWLGK-LMQGHGSNSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: Inhibition of PDE1A (unknown origin) using [3H]-cAMP as substrate incubated for 1 hr by SPA assay
Measurement: IC50 = 4664 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.92, ALogP 3.43, HBA 7, HBD 0, PSA 65.94, QED 0.54
Compound (SMILES): COC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)cc1
InChIKey: VSMKLXCDASLEKO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS primed human differentiated THP-M cells derived PMA induced THP-1 cells assessed as inhibition of IL-1 beta level preincubated with compound for 24 hrs followed by LPS stimulation for 3 hrs and further incubated with ATP for 1 hr by ELISA method
Measurement: IC50 = 14510 nM (pChEMBL 4.840000152587891)
Descriptors: MW 424.5, ALogP 1.99, HBA 6, HBD 1, PSA 109.85, QED 0.74
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccc(F)cc21.[Br-]
InChIKey: ZBKGDGWEQRMRGD-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PPM1A (unknown origin)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.3, ALogP 2.42, HBA 2, HBD 1, PSA 33.34, QED 0.59
Compound (SMILES): O=C(c1ccnc2ccc(Br)cc12)N1CC[C@@H]1CNS(=O)(=O)C(F)(F)F
InChIKey: LNYYFGFWPXTBOK-SNVBAGLBSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK-293T cells assessed as inhibition rate by measuring [C14}-uric acid uptake measured after 8 mins by MicroBeta2 scintillation counting analysis
Measurement: IC50 = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 452.25, ALogP 2.65, HBA 4, HBD 1, PSA 79.37, QED 0.77
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C1\CCOC1=O)C[C@@H]1CCCO1
InChIKey: MSFOIQNYTTYSCY-CIUSRJSNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 623.72, ALogP 4.12, HBA 7, HBD 3, PSA 132.06, QED 0.21
Compound (SMILES): C/C(=C\CCC1(C)CCc2cc(OCc3ccc(F)cc3)ccc2O1)CC/C=N/Nc1ncc(Cl)cc1C(F)(F)F
InChIKey: PIFZJFWIWKNCNB-ISOALGDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-tagged human PPARalpha transfected in african green monkey COS7 cells assessed transcriptional activation incubated for 24 hrs by luciferase assay
Measurement: EC50 = 3255 nM (pChEMBL 5.489999771118164)
Descriptors: MW 590.06, ALogP 9.16, HBA 5, HBD 1, PSA 55.74, QED 0.1
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1Cl
InChIKey: ASTIWIIQXWHZEC-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.86, ALogP 4.2, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): Cn1cc2cc(-c3cc4[nH]nc([C@@H]5CCOC5)c4n(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: TVXOBNOBOZLZSD-OAHLLOKOSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 477.47, ALogP 4.37, HBA 7, HBD 1, PSA 86.96, QED 0.41
Compound (SMILES): CC(C)Cc1cc(-c2cccc(Cn3ccnc3)c2)c(S(=O)(=O)Nc2nccs2)s1
InChIKey: YYEHYQPAKKJQAD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of [125I][Sar1 Ile8]-angiotensin II binding to human AT2R expressed in HEK293 cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.63, ALogP 5.12, HBA 7, HBD 1, PSA 76.88, QED 0.4
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(-n3cc(COc4ccccc4-c4nc(-c5ccccc5)no4)nn3)cc2)no1
InChIKey: SWSOSHGQGWFKKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 15 mins by DTNB reagent based ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 555.58, ALogP 4.66, HBA 11, HBD 1, PSA 151.06, QED 0.27
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)C(C)(C)C2)cc1F
InChIKey: AIJFNCWTCJHPTC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 46.77 nM (pChEMBL 7.329999923706055)
Descriptors: MW 480.99, ALogP 3.89, HBA 5, HBD 0, PSA 72.91, QED 0.46
Compound (SMILES): O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1)C1CCC(F)(F)CC1
InChIKey: MLXCHPHPLTYVKS-SXSPYAJSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 556.06, ALogP 5.83, HBA 6, HBD 1, PSA 81.93, QED 0.43
Compound (SMILES): COc1ccc(/C=C2\CC3(CC4C2=NN(C(N)=S)C4c2ccc(OC)cc2)OCCO3)cc1
InChIKey: CZTPEUMKWWRRKM-QGOAFFKASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.58, ALogP 3.9, HBA 6, HBD 1, PSA 78.54, QED 0.69
Compound (SMILES): CC1CNS(=O)(=O)c2ccc(F)cc21
InChIKey: ZCNJZVUPINHTEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 215.25, ALogP 1.22, HBA 2, HBD 1, PSA 46.17, QED 0.71