lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1cccc(N2CCc3cc(O)ccc3C2c2ccc(OCCN3CCCCC3)cc2)c1
InChIKey: DBALQCXJSKOKLW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of transcriptional activation by human estrogen receptor beta
Measurement: IC50 = 2182.73 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.65, ALogP 5.48, HBA 5, HBD 1, PSA 39.18, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: CZRSUKWCMUIVJO-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity value against Tissue plasminogen activator
Measurement: Ki = 5049 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.47, ALogP 4.93, HBA 4, HBD 3, PSA 87.68, QED 0.34
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Br)c2c1
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 365.27, ALogP 5.16, HBA 1, HBD 2, PSA 49.87, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 3, PSA 87.68, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C2CC2c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.46, ALogP 5.18, HBA 2, HBD 2, PSA 59.1, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 338.41, ALogP 5.55, HBA 2, HBD 2, PSA 63.01, QED 0.29
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 1302 nM (pChEMBL 5.880000114440918)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: MAHXPPTYZZUPIK-SALYICCVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)n1
InChIKey: CZCMZYYRRYEIHW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Binding affinity towards Prostaglandin E receptor was determined in rat
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 421.9, ALogP 6.41, HBA 4, HBD 1, PSA 59.42, QED 0.39
Compound (SMILES): CC(C)C[C@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: XGDDIYHUJYWFFZ-NBPZMBJASA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 889, ALogP -4.42, HBA 15, HBD 13, PSA 347.94, QED 0.08
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
InChIKey: YRAFBVUQILDIDH-VOTSOKGWSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 991 nM (pChEMBL 6)
Descriptors: MW 272.35, ALogP 4.29, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 421.59, ALogP 6.32, HBA 2, HBD 2, PSA 62.23, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN([C@H]2CCCC[C@@H]2n2cncn2)CC1)C1Cc2ccccc2CN1
InChIKey: OUXUPILGGCGFJJ-FDYVXIQZSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.15, ALogP 3, HBA 7, HBD 2, PSA 95.39, QED 0.45
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)ccc2c1
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 2482 nM (pChEMBL 5.610000133514404)
Descriptors: MW 286.38, ALogP 4.39, HBA 1, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): Fc1ccc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)cc1F
InChIKey: JDLIQIUDELHLFR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity for human cyclin-dependent kinase 2
Measurement: Ki > 19950 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.36, ALogP 4.09, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(C2(Cn3cncn3)CCCC2)CC1)C1Cc2ccccc2CN1
InChIKey: VIPGFEANJITEBQ-PLYLYKGUSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 576.15, ALogP 2.83, HBA 7, HBD 2, PSA 95.39, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](C)O)CSC(=O)[C@@H](CCSC)NC1=O
InChIKey: WNOVAKDTEBMOEZ-PNDWBDRGSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to inhibit quorum sensor of Staphylococcus aureus
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 917.12, ALogP -1.64, HBA 14, HBD 11, PSA 307.48, QED 0.08
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1
InChIKey: YQMMWNSOEMZESN-PBBNMVCDSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.69, ALogP 5.53, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CN1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc(NCC(c4ccccc4)c4ccccc4)c(C(=O)N4CCOCC4)c3)CC2)CC1
InChIKey: VODUCDWVPSEMSZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity for Bradykinin receptor B1 expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 659.85, ALogP 3.58, HBA 7, HBD 1, PSA 102.5, QED 0.37
Compound (SMILES): CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: TZVFBJSCZAMNOI-JPYJTQIMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at Homo sapiens (human) beta1 adrenoreceptor
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QRAZOUJGIUABSI-NWHYMTRRSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Effective concentration to antagonise accessory gene regulator C2 of Staphylococcus aureus
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 897.02, ALogP -5.34, HBA 14, HBD 14, PSA 379.67, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: RVMVHZSRUSGLEK-DWKLSMNSSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Concentration required to antagonise accessory gene regulator C4 of Staphylococcus aureus
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 837.01, ALogP -1.03, HBA 11, HBD 11, PSA 318.31, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GPHZOMOHUGDLPM-XAQATAOCSA-N
Target: Receptor-histidine kinase AgrC (SINGLE PROTEIN), Staphylococcus aureus
UniProt: O07911
Assay: Effective concentration to antagonise accessory gene regulator C4 of Staphylococcus aureus
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 1027.23
Compound (SMILES): C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: QVLDBBYLIGGRRQ-IERDGZPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-1 adrenergic receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 441.55, ALogP 2.81, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: BJKNXDSKYOQVTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA-1 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.29, ALogP 2.4, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibitory concentration against matrix metalloprotease 8
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]5-chloro-N-((2S,3R)-5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide from gamma secretase in human SH-SY5Y cells by competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: In vitro elevation of beta C-terminal fragment (Ct-99) in CHO cells expressing mutant Swedish NL human APP
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): C[C@@H](CC1CCCCC1)OC(=O)C1CCCN1C#N
InChIKey: ITTAWEBSDKYKKK-NBFOIZRFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition constant against human cathepsin K
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 264.37, ALogP 2.83, HBA 4, HBD 0, PSA 53.33, QED 0.58
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human full length membrane-bound carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against RNA dependent RNA polymerase Nonstructural protein 5B of hepatitis C virus
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCNC(=O)CS)cc1
InChIKey: BTMXKFKUNIPMAH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of His-tagged HDAC6 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 309.44, ALogP 1.31, HBA 4, HBD 3, PSA 61.44, QED 0.5
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Effective concentration against neuraminidase Influenza A virus A/N2/Tokyo strain
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Effective concentration towards human melanocortin-3 receptor mediated cAMP accumulation in CHO cells
Measurement: EC50 = 990 nM (pChEMBL 6)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant Pim1 by ATP depletion assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CN1C(=O)C2C=CC1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc34)C(=O)[C@H]21
InChIKey: AWUASRQQAQTHGV-ULNHQPMUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation
Measurement: IC50 = 8460 nM (pChEMBL 5.070000171661377)
Descriptors: MW 377.36, ALogP 1.88, HBA 5, HBD 0, PSA 100.83, QED 0.34
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): Cc1csc2[nH]c(=O)n(O)c(=O)c12
InChIKey: VCPLNXWOFQOPTD-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 198.2, ALogP 0.3, HBA 5, HBD 2, PSA 75.09, QED 0.6
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): O=C1[C@@H]2C3C=CC([C@H]4C[C@@H]34)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: MSWXRSMMCUDHBP-KUAIZNHUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 333.31, ALogP 3.26, HBA 2, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): Cc1ccc(-c2coc3c(=O)n(O)c(=O)[nH]c23)cc1
InChIKey: FFGCIABZEPVWCP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.128 nM (pChEMBL 9.890000343322754)
Descriptors: MW 258.23, ALogP 1.5, HBA 5, HBD 2, PSA 88.23, QED 0.65
Compound (SMILES): O=c1c2ccsc2n(Cc2ccccc2)c(=O)n1O
InChIKey: YGSHEPGNPDRIPY-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.3, ALogP 1.51, HBA 6, HBD 1, PSA 64.23, QED 0.72
Compound (SMILES): O=C1[C@@H]2C3C=CC(C3)[C@@H]2C(=O)N1c1ccc(Cl)c(Cl)c1
InChIKey: KEOHVBVLJVUNLS-GHXBURCUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 308.16, ALogP 3.3, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addition and measured after 30 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: QCKPIKBKCZBMEY-SUBVLCJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 321.3, ALogP 3.41, HBA 2, HBD 0, PSA 37.38, QED 0.59
Compound (SMILES): O=c1[nH]c2c(-c3ccccc3)csc2c(=O)n1O
InChIKey: ZFJVGRVFNSWCRQ-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P28715
Assay: Inhibitory concentration against the xeroderma pigmentosum G
Measurement: IC50 = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C1[C@@H]2C3CCCC(CC3)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: KZFJZNKZNIRSKS-JSHBZLHNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen dependent human prostate cancer cell MDA-MB-PCa2b proliferation
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 337.34, ALogP 4.02, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): COc1cc(C[C@H](OC)C(=O)O)ccc1OCCCOc1ccc(Oc2ccccc2)cc1
InChIKey: IUORCUOWVWRBDQ-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 7502 nM (pChEMBL 5.119999885559082)
Descriptors: MW 452.5, ALogP 4.98, HBA 6, HBD 1, PSA 83.45, QED 0.37
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)c(Cl)c1)C(=O)O
InChIKey: XCVUGMYZFJHTQE-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 468.93, ALogP 5.06, HBA 5, HBD 1, PSA 82.06, QED 0.3
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIKey: CFJFKSKRLAYDHM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 1391 nM (pChEMBL 5.860000133514404)
Descriptors: MW 406.48, ALogP 4.84, HBA 4, HBD 1, PSA 64.99, QED 0.46
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: PXPYSVWYMMGIEN-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 3938 nM (pChEMBL 5.409999847412109)
Descriptors: MW 416.47, ALogP 4.94, HBA 4, HBD 1, PSA 64.99, QED 0.4
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 1916 nM (pChEMBL 5.71999979019165)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CO[C@@H](Cc1ccc(C#CCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: KNNHPJKYTMZLEP-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 4123 nM (pChEMBL 5.380000114440918)
Descriptors: MW 430.5, ALogP 5.33, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(C(=O)c3ccccc3)cc2)cc1)C(=O)O
InChIKey: ONPSUOOPYWPISK-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor delta
Measurement: IC50 = 2324 nM (pChEMBL 5.630000114440918)
Descriptors: MW 434.49, ALogP 4.41, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: QTVFGQWILVTOFS-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Mean inhibitory concentration against human peroxisome proliferator-activated receptor gamma
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 436.5, ALogP 5.36, HBA 5, HBD 1, PSA 74.22, QED 0.36
Compound (SMILES): CC(C)C1=NCCc2ccc([C@H]3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-OZAIVSQSSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): CN1CCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc2C1C1CCCCC1
InChIKey: XVWWDCXPGPSOQP-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 437.63, ALogP 6.5, HBA 2, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cc1cccc(C#Cc2cccc(C#N)c2)n1
InChIKey: FKODYULBKPINFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Inverse agonist activity at rat mGluR5 expressed in HEK293A cells coexpressing Gqalpha assessed as inhibition of quisqualic-induced D-myo-inositol 1 production by ELISA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 218.26, ALogP 2.66, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(Br)c2c1
InChIKey: CVKDCLNWMMYRKW-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 368.23, ALogP 4.14, HBA 2, HBD 3, PSA 78.97, QED 0.48
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: RTPDDFLFZXREMW-BQYQJAHWSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 365.44, ALogP 4.83, HBA 4, HBD 3, PSA 87.68, QED 0.27
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(Br)c2c1
InChIKey: QHYGSRQJBXWIGI-VOTSOKGWSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.25, ALogP 5.06, HBA 1, HBD 2, PSA 49.87, QED 0.39
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(c3ccccc3)=NCC4)ccc2c1
InChIKey: ALVYBVAQSFMTGH-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 415.54, ALogP 5.79, HBA 2, HBD 2, PSA 62.23, QED 0.32
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: CZRSUKWCMUIVJO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity value against plasmin
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.47, ALogP 4.93, HBA 4, HBD 3, PSA 87.68, QED 0.34
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)cc(Br)c2c1
InChIKey: PDOPCKAPHCDUPT-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 365.27, ALogP 5.16, HBA 1, HBD 2, PSA 49.87, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(CCc3ccccc3)cc(Nc3ncccn3)c2c1
InChIKey: FWEWLZSBDNPNAD-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 367.46, ALogP 4.44, HBA 4, HBD 3, PSA 87.68, QED 0.35
Compound (SMILES): CC(C)Oc1cccc(C2CC2c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: AIYYJNSOLWDMRN-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 344.46, ALogP 5.18, HBA 2, HBD 2, PSA 59.1, QED 0.49
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: VWKDMGIRFQHGHQ-VOTSOKGWSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 338.41, ALogP 5.55, HBA 2, HBD 2, PSA 63.01, QED 0.29
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Binding affinity value against kallikrein
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): C/C=C/CNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: MAHXPPTYZZUPIK-SALYICCVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.6, ALogP 3.75, HBA 6, HBD 4, PSA 103.45, QED 0.26
Compound (SMILES): N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1
InChIKey: YRAFBVUQILDIDH-VOTSOKGWSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 272.35, ALogP 4.29, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccc4c(c3)C(C3CCCCC3)=NCC4)ccc2c1
InChIKey: OOFRCFJPOZMMHV-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 421.59, ALogP 6.32, HBA 2, HBD 2, PSA 62.23, QED 0.38
Compound (SMILES): N=C(N)c1ccc2cc(C3CC3c3ccccc3)ccc2c1
InChIKey: NQRIWXVAIWPBEM-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.38, ALogP 4.39, HBA 1, HBD 2, PSA 49.87, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C[C@H](Cc1c[nH]c2c(OS(C)(=O)=O)cccc12)NC[C@H](O)c1cccc(NCc2ccc3ccccc3c2)c1
InChIKey: YQMMWNSOEMZESN-PBBNMVCDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 543.69, ALogP 5.53, HBA 6, HBD 4, PSA 103.45, QED 0.16
Compound (SMILES): CC(C)=CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: TZVFBJSCZAMNOI-JPYJTQIMSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at Homo sapiens (human) beta2 adrenoreceptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.62, ALogP 4.14, HBA 6, HBD 4, PSA 103.45, QED 0.25
Compound (SMILES): C#CCNc1cccc([C@@H](O)CN[C@H](C)Cc2c[nH]c3c(OS(C)(=O)=O)cccc23)c1
InChIKey: QVLDBBYLIGGRRQ-IERDGZPVSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonistic activity was assessed by measuring cAMP accumulation in CHO cells expressing human beta-2 adrenergic receptor
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 441.55, ALogP 2.81, HBA 6, HBD 4, PSA 103.45, QED 0.28
Compound (SMILES): CCOCCC1(Oc2ccc(Oc3ccc(-c4nnco4)cc3)cc2)C(=O)NC(=O)C(N)C1=O
InChIKey: ZTJUBPXNBSLSGL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibitory concentration against matrix metalloprotease 12
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 466.45, ALogP 1.63, HBA 10, HBD 2, PSA 155.87, QED 0.27
Compound (SMILES): CC(NC1CCCNC1)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
InChIKey: NKVAOVHVGQNSIX-CVZNUHMCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 629.25, ALogP 3.83, HBA 6, HBD 4, PSA 88.74, QED 0.29
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCNCC4)cc3)ncc12
InChIKey: LRDLFKVCAQLFQM-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of MARK3 (unknown origin) using CHKTide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.52, ALogP 3.37, HBA 7, HBD 2, PSA 75.08, QED 0.69
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): CCCNC(=O)OC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: YPEBFRLSFJTTLH-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 475.39, ALogP 4.21, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(c2ccccc2OC)(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: PGWYCWWVRQAMRF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma secretase-mediated amyloid beta (1 to 40) production expressed in CHO cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 437.95, ALogP 4.27, HBA 5, HBD 0, PSA 72.91, QED 0.7
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human full length mitochondrial carbonic anhydrase 5A after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccco2)o1
InChIKey: FKFVIVTXKDACMG-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of TGH
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 324.38, ALogP 4.71, HBA 5, HBD 0, PSA 69.13, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O
InChIKey: OXAVBPLKPVSWSQ-WRWGMCAJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Effective concentration against neuraminidase of Influenza B virus B/Memphis strain
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 300.36, ALogP 0.14, HBA 5, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1
InChIKey: VVOAZFWZEDHOOU-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  2886.57 nM (pChEMBL 5.539999961853027)
Descriptors: MW 266.34, ALogP 4.22, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-WCCTWKNTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: VLVCWODDMDGANW-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 8442 nM (pChEMBL 5.070000171661377)
Descriptors: MW 247.32, ALogP 2.8, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN1CCN[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1
InChIKey: YDGSHFJUSTYFRE-FTJBHMTQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Concentration for 50% inhibition of human melanocortin-4 receptor expressed in CHO cells using [125I]NDP-alpha-MSH as radioligand
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.75, ALogP 2.86, HBA 5, HBD 3, PSA 93.78, QED 0.48
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12
InChIKey: JUZNIMUFDBIJCM-ANEDZVCMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.52, ALogP 0.94, HBA 7, HBD 5, PSA 156.27, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(C(F)(F)F)c2)S1
InChIKey: NGJLOFCOEOHFKQ-YVMONPNESA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant Pim2 by ATP depletion assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 273.24, ALogP 3.03, HBA 3, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1O
InChIKey: TZZSQUATPYDROZ-UHFFFAOYSA-N
Target: Deoxyribonuclease-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24855
Assay: Inhibition of DNAse1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 178.15, ALogP -0.07, HBA 4, HBD 2, PSA 75.09, QED 0.55
Compound (SMILES): O=c1[nH]c2sccc2c(=O)n1O
InChIKey: NNWNTVVLCCOLEQ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.18, ALogP -0.01, HBA 5, HBD 2, PSA 75.09, QED 0.57
Compound (SMILES): N=C(N)NOCCC(N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 176.18, ALogP -1.8, HBA 4, HBD 5, PSA 134.45, QED 0.15
Compound (SMILES): O=c1[nH]c2cc(-c3ccccc3)sc2c(=O)n1O
InChIKey: AUGRTFPCHUPOTH-UHFFFAOYSA-N
Target: Tripartite terminase subunit 3 (SINGLE PROTEIN), Human betaherpesvirus 5
UniProt: P16732
Assay: Inhibition of Human Cytomegalovirus C-terminal UL89 phosphorylation using (5-tcggtgcgggcctcttcgctattacgccagctggcgaaagggggatgtgctgcaaggcga as a substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by plate reader endonuclease assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 260.27, ALogP 1.66, HBA 5, HBD 2, PSA 75.09, QED 0.65
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccccc1)NO
InChIKey: XCELUDLGZVVNON-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: IC50 Assay: IC50 measurements were conducted by BPS Biosciences (Table 1) or by Nanosyn (Table 1A) with an established fluorescence assay.
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 250.3, ALogP 2.08, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O
InChIKey: OKJHGOPITGTTIM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma assessed as transcriptional activity by cell based assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: AVKUERGKIZMTKX-NJBDSQKTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ESR1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.41, ALogP 0.32, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CC(C)C1c2cc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)ccc2CCN1C
InChIKey: FEPIUXBUJVISNN-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Binding affinity value against trypsin
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 397.57, ALogP 5.58, HBA 2, HBD 2, PSA 53.11, QED 0.45
Compound (SMILES): CC(C)C1=NCCc2ccc(C3CC3c3ccc4cc(C(=N)N)ccc4c3)cc21
InChIKey: APXAIXPMIFECKD-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of urokinase
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 381.52, ALogP 5.4, HBA 2, HBD 2, PSA 62.23, QED 0.46
Compound (SMILES): O=C(O)c1cccc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: RRDVGFBNUNMAKI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in CHO-K1 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.92, ALogP 7.01, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): C#CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C)c1cc(Br)ccc1OC
InChIKey: WCKOPJZBWUAFCU-ZYVVXELTSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against recombinant human Caspase-7
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 617.56, ALogP 4.17, HBA 6, HBD 3, PSA 121.8, QED 0.26
Compound (SMILES): NS(=O)(=O)OCCCCCCCCOS(N)(=O)=O
InChIKey: IPTXSYCLIWBHBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human full length mitochondrial carbonic anhydrase 5B after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1457 nM (pChEMBL 5.840000152587891)
Descriptors: MW 304.39, ALogP -0.23, HBA 6, HBD 2, PSA 138.78, QED 0.51
Compound (SMILES): Oc1ncnc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: UMUYUDSQRKTBKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.32, ALogP 3.46, HBA 5, HBD 1, PSA 71.79, QED 0.61