lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 78.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
InChIKey: JRPNHUJRYWPJMH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of staurosporine induced activation of caspase 3 activation in human Hela cells assessed as hydrolysis of Z-DEVD-R110 substrate by microplate fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.53, ALogP 3.26, HBA 5, HBD 0, PSA 83.99, QED 0.5
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): CCCC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: IMGQZBSGZRAKSV-RQJHMYQMSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 203.24, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: KPRDXJJAACANAI-WDSKDSINSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 189.21, ALogP 0.15, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: JPMICTZIAZZHCD-UHNVWZDZSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 175.18, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): CC(C)CC[C@H](C[C@H](N)C(=O)O)C(=O)O
InChIKey: SBLWSMSFRMKPMN-SFYZADRCSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 217.26, ALogP 0.93, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): N[C@@H](C[C@@H](Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: ATCFYQUZTYQTJN-ZJUUUORDSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Binding affinity to human EAAT1 expressed in HEK293 cells in FMP (FLPR) assay
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 237.25, ALogP 0.73, HBA 3, HBD 3, PSA 100.62, QED 0.68
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against PDE4D
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2A receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): C[C@H](NS(C)(=O)=O)c1ccc(S(=O)(=O)c2ccc(Cl)cc2S(=O)(=O)c2ccccc2F)cc1
InChIKey: BQYPKXDCTROOHB-AWEZNQCLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 532.04, ALogP 3.75, HBA 6, HBD 1, PSA 114.45, QED 0.5
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of MPS1 (unknown origin)
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in HEK293 cells by mitogenesis assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric plexus longitudinal muscle assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibitory activity against recombinant human SIRT1 expressed in Escherichia coli by fluorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cells after 60 mins
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibitory activity against c-ABL
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: MHHOOEQCZIIIGO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 304.82, ALogP 4.11, HBA 1, HBD 1, PSA 36.1, QED 0.91
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): NC(=O)C1CCCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: ABIVOOWWGYJNLV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 262.74, ALogP 3.12, HBA 1, HBD 2, PSA 58.88, QED 0.76
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of 2,5,6-[3H]-dopamine uptake at human NET expressed in African green monkey COS7 cells incubated for 10 mins prior to radioligand addition measured after 5 mins by scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of human CCR3
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of 3'-processing catalytic activity HIV1 integrase
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S expressed in ramos cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S expressed in ramos cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S expressed in ramos cells
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against human cathepsin S expressed in ramos cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki > 330 nM (pChEMBL 6.480999946594238)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIKey: OMQSGXGRANQGLE-JTQLQIEISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 269.35, ALogP 1.57, HBA 4, HBD 2, PSA 91.22, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory constant against human cathepsin S using Z-Val-Val-Arg-AMC substrate
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous fluorescence assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-pNA as substrate measured after 10 to 80 mins by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibitory activity against caspase 6 using Ac-VEID-AMC substrate
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(=O)(=O)c2ccccc2)cc1
InChIKey: BZGWOAPYSQGIIV-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.53, ALogP 3.48, HBA 4, HBD 0, PSA 66.92, QED 0.59
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): [O-][n+]1cccc(C[C@@H](c2ccc(OC(F)F)c(OC3CC3)c2)c2cnc(C(O)(C(F)(F)F)C(F)(F)F)s2)c1
InChIKey: YDLQPURWTSDWCC-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A with respect to increase in cAMP concentration
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 570.46, ALogP 5.61, HBA 6, HBD 1, PSA 78.52, QED 0.21
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CCCCn1cc(CCN(C)C)c2c(O)cccc21
InChIKey: HVOYRIYIBILDHN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 260.38, ALogP 3.25, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells transiently expressing human 5-hydroxytryptamine 2B receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12
InChIKey: QVDSEJDULKLHCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 4785 nM (pChEMBL 5.320000171661377)
Descriptors: MW 284.25, ALogP 1.74, HBA 3, HBD 3, PSA 85.79, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of human JNK3 after 40 mins by [gamma-33ATP] radiometric assay relative to control
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5HT1A receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human dopamine D2long receptor expressed in CHO cells assessed as induction of [3H]thymidine incorporation after 2 hrs
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma receptor 2 (unknown origin)
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against CDK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at human RAR-beta2 receptor
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C
InChIKey: HSAOETBFVAWNRP-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Activity at RARgamma expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 353.42, ALogP 4.15, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(C(=O)O)c1
InChIKey: ZPEIYPUOQMCHAO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from NET in Sprague-Dawley rat brain prefrontal cortex incubated for 180 mins by radioligand binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: P51682
Assay: Inhibition of mouse CCR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer catalytic activity HIV1 integrase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P43236
Assay: Inhibitory constant against rabbit cathepsin K using Z-Phe-Arg-AMC substrate
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
InChIKey: WEIUVZVWLANUJJ-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Binding affinity to Trypanosoma cruzi Cruzain assessed as inhibition constant
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.35, ALogP 1.67, HBA 3, HBD 2, PSA 81.99, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N
InChIKey: UFXQLUZNMRVTPU-AWEZNQCLSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using Cbz-Arg-Arg-pNA as substrate at pH 6 incubated for 30 mins measured for 20 mins by photometrical analysis
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 303.36, ALogP 1.97, HBA 4, HBD 2, PSA 91.22, QED 0.75
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluorescence assay
Measurement: IC50 = 48900 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
InChIKey: OYGWLRRBJCSNDB-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 303.36, ALogP 1.76, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc32)cc1
InChIKey: RGKPGQYSJPTIFN-FQEVSTJZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase 7
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 506.58, ALogP 3.66, HBA 6, HBD 0, PSA 93.22, QED 0.43
Compound (SMILES): N#CCNC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: KYSYABZOHYNMCH-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Cbz-Leu-Arg-AMC as substrate and measured for 5 to 10 mins by fluorescence spectrophotometric analysis
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 315.37, ALogP 2.26, HBA 4, HBD 2, PSA 91.22, QED 0.82
Compound (SMILES): O=C1C(=O)N(Cc2ccc(O)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: KYJSQQPQAAKFQY-IBGZPJMESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 492.55, ALogP 3.35, HBA 6, HBD 1, PSA 104.22, QED 0.51
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: VWXRQYYUEIYXCZ-OBIMUBPZSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 994.21, ALogP -3.04, HBA 15, HBD 11, PSA 365.67, QED 0.07
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: BLQICVVKCWCIMT-FQEVSTJZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase 1 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.54, ALogP 3.79, HBA 5, HBD 0, PSA 83.99, QED 0.47
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F)cc4)no3)(CC1)CC2
InChIKey: FRKIPPLTMSQJLF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 497.5, ALogP 6.23, HBA 6, HBD 0, PSA 69.63, QED 0.31
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O
InChIKey: JHSYCOCOIYSZGI-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 459.2, ALogP -0.23, HBA 7, HBD 3, PSA 144.62, QED 0.51
Compound (SMILES): N[C@@H](Cn1ccc(=O)n(Cc2ccccc2C(=O)O)c1=O)C(=O)O
InChIKey: UUIYULWYHDSXHL-NSHDSACASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.3, ALogP -0.83, HBA 7, HBD 3, PSA 144.62, QED 0.63
Compound (SMILES): NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
InChIKey: LKCWBDHBTVXHDL-RMDFUYIESA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 585.61, ALogP -8.42, HBA 17, HBD 13, PSA 331.94, QED 0.11
Compound (SMILES): Cc1noc(/C(=C/c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: YYGZHVJDHMMABU-OGLMXYFKSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.72, ALogP 5.87, HBA 8, HBD 0, PSA 120.09, QED 0.22
Compound (SMILES): CN(C)CCc1cn(C)c2cccc(O)c12
InChIKey: MZZRFEIDRWKTKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Modulation of human 5HT2A expressed in HEK293T cells co-transfected with Galphaq-RLuc8, Ggamma1-GFP2 and Gbeta1 assessed as dissociation of Galphaq from Ggamma1 preincubated for 1 hr followed by addition of coelenterazine 400a substrate and measured after 15 mins by BRET assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 218.3, ALogP 1.99, HBA 3, HBD 1, PSA 28.4, QED 0.85
Compound (SMILES): CN(C)CCc1c[nH]c2cccc(F)c12
InChIKey: ISJZKVWGUWBUFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration required for accumulation of [3H]inositol phosphate in cells stably expressing human 5-hydroxytryptamine 2C receptor determined by phosphoinositide hydrolysis assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 206.26, ALogP 2.41, HBA 1, HBD 1, PSA 19.03, QED 0.82
Compound (SMILES): O=C1c2ccccc2-c2n[nH]c3cccc1c23
InChIKey: ACPOUJIDANTYHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1-alpha1 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 220.23, ALogP 2.77, HBA 2, HBD 1, PSA 45.75, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1
InChIKey: ZZFIFEVVRSMBSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 455.6, ALogP 4.6, HBA 4, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2[nH]1
InChIKey: XRZTZWCPHAJWJQ-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor assessed as inhibition of electrically-stimulated mouse vas deferens contraction
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 497.6, ALogP 3.03, HBA 5, HBD 4, PSA 124.34, QED 0.33
Compound (SMILES): NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21
InChIKey: FUZYTVDVLBBXDL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 248.71, ALogP 2.73, HBA 1, HBD 2, PSA 58.88, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: OJZXUFDBDMQATJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from wild type human dopamine D3 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 443.59, ALogP 4.69, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZXPDGTGMZKIESV-WRJDECPYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5HT2B receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 406.87, ALogP 0.86, HBA 8, HBD 4, PSA 125.19, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(Nc3cccc(F)c3)c1C2
InChIKey: ZDNURMVOKAERHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.34, ALogP 3.88, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])o1
InChIKey: JLCLIYUCWWGCAB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 317.3, ALogP 2.28, HBA 6, HBD 1, PSA 97.85, QED 0.69
Compound (SMILES): CCCCCCCCc1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIKey: HXBKPYIEQLLNBK-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Activity at RARbeta1 expressed in mouse NIH3T3 cells by R-SAT assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 310.44, ALogP 5.95, HBA 1, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): CC(C)Cn1c(=O)c(C(=O)Nc2ccccc2S(N)(=O)=O)c(O)c2ccccc21
InChIKey: MLWAJOFPYWTUTE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 415.47, ALogP 2.26, HBA 6, HBD 3, PSA 131.49, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCC(=O)NCCN4C5CCC4[C@@H](C(=O)OC)[C@@H](c4ccc(Cl)c(Cl)c4)C5)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: WYURUVQXJTWRLS-QEJKBDCMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]-WIN 3542875 from DAT in Sprague-Dawley rat brain striatum incubated for 120 mins by radioligand binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1011.1
Compound (SMILES): CC(=O)Nc1cc(Cl)ccc1/C=C/C(=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
InChIKey: DUFKTZBQJIHIAQ-VGZDNEPHSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Inhibition of human CCR6
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 429.92, ALogP 4.18, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1O
InChIKey: MWWUYGQSKNGHMI-BQYQJAHWSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.33, ALogP 2.51, HBA 4, HBD 3, PSA 74.5, QED 0.46
Compound (SMILES): CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1
InChIKey: LLCRBOWRJOUJAE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 411.55, ALogP 2.29, HBA 5, HBD 2, PSA 88.47, QED 0.67
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1
InChIKey: TYJLGELUBBAGKK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 453.57, ALogP 2.72, HBA 7, HBD 2, PSA 107.35, QED 0.65
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1
InChIKey: VPDSKJMUTGIXQJ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory constant against human cathepsin B using Boc-Leu-Lys-Arg-AMC substrate
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.45, ALogP 1.6, HBA 5, HBD 2, PSA 94.46, QED 0.77
Compound (SMILES): N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: SOFNUHHKAHJEAL-INIZCTEOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Mus musculus
UniProt: O70370
Assay: Inhibitory activity against mouse cathepsin S in mouse splenocytes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 313.4, ALogP 2.4, HBA 3, HBD 2, PSA 81.99, QED 0.79
Compound (SMILES): CC(NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1
InChIKey: UXJFDYIHRJGPFS-WPWMEQJKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 using Arg-His-Lys-Lys(epsilon-acetyl)-AMC at room temperature for 45 mins by fluorescent screening assay
Measurement: IC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.47, ALogP 5.79, HBA 3, HBD 2, PSA 61.69, QED 0.42