lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccn1
InChIKey: LWXDWAMZXXBYMV-ZIFCJYIRSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 306.37, ALogP 1.81, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): CCNc1[nH]c(Nc2ccc(N3CCOCC3)cc2)nc2ncnc1-2
InChIKey: KKZBKTXGNJMFDU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 339.4, ALogP 2.32, HBA 7, HBD 3, PSA 90.99, QED 0.66
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCCC3)[nH]2)cc1
InChIKey: MSEVQUIRSAPIPS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 336.44, ALogP 4.57, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ncn2CC(C)(C)C
InChIKey: YIYNWRFBXBXDPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 6367 nM (pChEMBL 5.199999809265137)
Descriptors: MW 462.6, ALogP 5.45, HBA 7, HBD 1, PSA 90.74, QED 0.3
Compound (SMILES): Cc1cccc2c(C(=O)C(C)(C)CSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: KUBQRJPRVKMHHM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 512.68, ALogP 6.02, HBA 7, HBD 2, PSA 102.48, QED 0.13
Compound (SMILES): c1ccc(Oc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: OGCQBCHLFMBCCE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.37, ALogP 3.84, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3nc(O)n(C4CCCCC4)c3c2)c1
InChIKey: QDYXFNLISPSUPN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 335.38, ALogP 4.92, HBA 4, HBD 1, PSA 61.84, QED 0.72
Compound (SMILES): Oc1cc(O)c(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)cc1Cl
InChIKey: VCOQUJZTHUQIBZ-UHFFFAOYSA-N
Target: Cell cycle histidine kinase CckA (SINGLE PROTEIN), Caulobacter vibrioides
UniProt: Q9X688
Assay: Inhibition of recombinant Caulobacter vibrioides cell cycle histidine kinase CckA deltaTM mutant DHp domain (70 to 691 residues) expressed in Escherichia coli in presence of varying levels of ATP measured every 60 secs for 2 hrs by PK/LDH enzyme coupled assay
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 344.75, ALogP 3.58, HBA 5, HBD 3, PSA 87.6, QED 0.66
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCCc4ccncc4)c3)n2)c1
InChIKey: BQEIJKOXORSBIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.94, ALogP 5.77, HBA 6, HBD 2, PSA 75.62, QED 0.33
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@H]1C2
InChIKey: PRMDFIDXMNQOIN-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI radioligand 
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): CCN(CC)C(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)O2
InChIKey: CGLOFFXXMSAIJS-KRWDZBQOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.52, ALogP 5.25, HBA 7, HBD 1, PSA 94.53, QED 0.45
Compound (SMILES): CCCCCn1c(=O)[nH]c2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: VFNRYUCLVZBQMX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 425.6 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.81, ALogP 4.98, HBA 2, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): Clc1ccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)cc1
InChIKey: YKNBMORIVLLGGL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCNCC4)c3)n2)c1
InChIKey: DERTUZZNGDWMOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 423.95, ALogP 3.64, HBA 7, HBD 3, PSA 78, QED 0.48
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: OBSYBRPAKCASQB-AGQYDFLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.47, ALogP 3, HBA 8, HBD 0, PSA 109.11, QED 0.53
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(C(=O)N2CCCC2)cc1
InChIKey: JXTNBDUEYZXOMI-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 394.48, ALogP 2.04, HBA 4, HBD 0, PSA 84.72, QED 0.79
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: LEDWITUFBUQZSF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 363.37, ALogP 2.94, HBA 5, HBD 2, PSA 101.41, QED 0.67
Compound (SMILES): O=C(O)CCC(CCC(=O)O)(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: SWBMBMNJXAUNJQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 513.53, ALogP 3.42, HBA 8, HBD 4, PSA 176.01, QED 0.26
Compound (SMILES): CCCCCn1ccc2c(CCC)c(OCCCCOc3ccc(-c4nn[nH]n4)cc3)ccc21
InChIKey: OSUMKVKUCDSNSW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.61, ALogP 6.2, HBA 6, HBD 1, PSA 77.85, QED 0.23
Compound (SMILES): COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)c1
InChIKey: HUIKQSVWWLYLJZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 453.52, ALogP 4.39, HBA 7, HBD 2, PSA 102.54, QED 0.41
Compound (SMILES): CCCCCCCCCCCCP(=O)(O)O
InChIKey: SVMUEEINWGBIPD-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 250.32, ALogP 4.09, HBA 1, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(CO)cc3N21
InChIKey: PLKQFDHSUAGPKA-BXKDBHETSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity toward 5-HT2A receptor evaluated by displacement of [125I]DOI radioligand 
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 218.3, ALogP 0.9, HBA 3, HBD 2, PSA 35.5, QED 0.73
Compound (SMILES): N#CCCCOc1cccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)c1
InChIKey: SFYSKEIXLKHHSL-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 369.81, ALogP 4.49, HBA 5, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)[nH]c(NC3CCCC3)c-2n1
InChIKey: BCUWHWNNRNCIEH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 379.47, ALogP 3.24, HBA 7, HBD 3, PSA 90.99, QED 0.63
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)c(Cl)c2)c1-c1ccc2c(c1)OCCO2
InChIKey: YFAFFZTZLFPMKU-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.78, ALogP 4.18, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1csc2ccccc12
InChIKey: HLPGEFKZPDEXRU-YSGRDPCXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 337.44, ALogP 3.95, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): COCC(=O)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: JJEKRZADDFLKDS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.81, ALogP 3.52, HBA 6, HBD 2, PSA 89.03, QED 0.69
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCOc4ccccc4)c3)n2)c1
InChIKey: GNKGBKAHMOQPNP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.9, ALogP 5.43, HBA 6, HBD 2, PSA 71.96, QED 0.37
Compound (SMILES): Cc1cc(C#N)sc1-c1ccc2nc(O)n(C(C)C)c2c1
InChIKey: GEBLNDHVMSYOKF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 297.38, ALogP 4.23, HBA 5, HBD 1, PSA 61.84, QED 0.77
Compound (SMILES): COc1c(C(O)C(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: PPTMZBHUGYXZAQ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.5, ALogP 5.44, HBA 6, HBD 1, PSA 74.22, QED 0.48
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccc(-c2ccccc2)c1
InChIKey: DZTDALPZDGMSOK-JRFVFWCSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 357.45, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): Nc1ncc(NCCCO)cc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIKey: HWMHBHCITCJTIA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 370.84, ALogP 3.31, HBA 7, HBD 4, PSA 108.98, QED 0.47
Compound (SMILES): c1ccc(C2CCN(Nc3nc(NC4CCCCC4)c4nc[nH]c4n3)CC2)cc1
InChIKey: OMGRYJUMIOVZQQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.52, ALogP 4.3, HBA 6, HBD 3, PSA 81.76, QED 0.6
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCC3CCCC3)c1O2
InChIKey: ZISUZKGXPUKYDF-IBGZPJMESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.54, ALogP 5.98, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): COc1ccc(-c2cn(C)nc2-c2cc(Cl)c(O)cc2O)cc1OC
InChIKey: LYRUENRNVMISHP-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.8, ALogP 3.84, HBA 6, HBD 2, PSA 76.74, QED 0.74
Compound (SMILES): O=C(C1CCCC1)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCCC2)c1
InChIKey: LCYAQMDSTIOKJQ-GOTSBHOMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.59, ALogP 3.28, HBA 4, HBD 0, PSA 78, QED 0.67
Compound (SMILES): C[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C)C(=O)N2CCCC2)c1)C(=O)N1CCCC1
InChIKey: QIESTGBTFXFNEW-HOTGVXAUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 414.51, ALogP 1.17, HBA 4, HBD 2, PSA 98.82, QED 0.73
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCC1)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCC2)c1
InChIKey: DKNQJIJHKLVBSI-KYJUHHDHSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 566.7, ALogP 3.61, HBA 4, HBD 2, PSA 98.82, QED 0.39
Compound (SMILES): Cc1nc(NC(=O)c2cccc(COc3ccccc3)n2)sc1C(=O)O
InChIKey: IRUGRNIKEOITIT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.4, ALogP 3.38, HBA 6, HBD 2, PSA 101.41, QED 0.69
Compound (SMILES): COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccccc4)c23)c1
InChIKey: IZSSXVOTZNFJIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 375.43, ALogP 4.98, HBA 5, HBD 2, PSA 68.4, QED 0.48
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccc(Cl)cc2Cl)n1)NO
InChIKey: AVMMWYCXWIOMCS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 4250 nM (pChEMBL 5.369999885559082)
Descriptors: MW 346.19, ALogP 2.75, HBA 5, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): Cc1cccc(C(=O)Nc2nc(CC(=O)NO)cs2)c1Br
InChIKey: CWSCULZZJDWUAT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 370.23, ALogP 2.51, HBA 5, HBD 3, PSA 91.32, QED 0.57
Compound (SMILES): CCCc1c(OCc2cccc(Oc3ccc(-c4nn[nH]n4)cc3)c2)ccc2c1ccn2CC(C)(C)C
InChIKey: KBZHMHKYIFBNTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 495.63, ALogP 7.19, HBA 6, HBD 1, PSA 77.85, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCS(=O)(=O)O
InChIKey: HVDYATMLRZBZMT-IKXLULBCSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 709.87, ALogP 1.03, HBA 10, HBD 6, PSA 242.72, QED 0.09
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)c1cnccn1)[C@@H](C)CC)C(=O)C(=O)NCc1nn[nH]n1
InChIKey: AMYSFGSIGMNXKX-DHXJALRNSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibitory concentration against glycine alpha-ketoamide HCV NS3 protease
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 697.84, ALogP 0.9, HBA 11, HBD 6, PSA 242.81, QED 0.11
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: JKLLSMKXEMXBDA-BAKTURSRSA-N
Target: Secreted effector protein (SINGLE PROTEIN), Yersinia pestis
UniProt: O68720
Assay: Inhibitory concentration against Yersinia pestis YopH expressed in Escherichia coli BL21 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 791.9, ALogP 5.72, HBA 9, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): CCOC(=O)CC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: XHHTVFAHRGAGHQ-DQEYMECFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 730.45, ALogP 5.35, HBA 8, HBD 2, PSA 151.84, QED 0.19
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(O)no2)cc1)c1c(Cl)cncc1Cl
InChIKey: OJFUGQPSDGXQID-GOTSBHOMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 699.4, ALogP 5.89, HBA 8, HBD 3, PSA 154.73, QED 0.2
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2cc(O)[nH]n2)cc1)c1c(Cl)cncc1Cl
InChIKey: OXCIPOQBXPUKTP-UPVQGACJSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 698.42, ALogP 5.63, HBA 7, HBD 4, PSA 157.38, QED 0.18
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NC(=O)C(F)(F)F)cc1)c1c(Cl)cncc1Cl
InChIKey: BSFCJNHWTBQSAN-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 755.39, ALogP 5.03, HBA 7, HBD 3, PSA 154.64, QED 0.28
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)NS(=O)(=O)C(F)(F)F)cc1)c1c(Cl)cncc1Cl
InChIKey: IMDWOSZWBBCTHZ-VXKWHMMOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 receptor of Jurkat cells in BURJ assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 791.44, ALogP 4.79, HBA 8, HBD 3, PSA 171.71, QED 0.26
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OS(=O)(=O)c3c(F)cc(F)cc3F)c1O2
InChIKey: ZDJMNMJEVWIYIV-SFHVURJKSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.52, ALogP 5.59, HBA 8, HBD 1, PSA 108.36, QED 0.23
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 504.45, ALogP 4.39, HBA 8, HBD 3, PSA 165.89, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: HCYMVUMFVDONQB-YTTGMZPUSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA3 receptor; No effect
Measurement: IC50  1186 nM (pChEMBL 5.926000118255615)
Descriptors: MW 603.78, ALogP 8.66, HBA 4, HBD 3, PSA 105.09, QED 0.08
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cccnc2)[C@@H](O)[C@H](O)C1
InChIKey: UENDUKMAYCPERY-FOGDFJRCSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 251.24, ALogP -0.59, HBA 5, HBD 4, PSA 110.88, QED 0.56
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2ccoc2)[C@@H](O)[C@H](O)C1
InChIKey: NCNFPCUXYZKRRC-KKZNHRDASA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 240.21, ALogP -0.4, HBA 5, HBD 4, PSA 111.13, QED 0.56
Compound (SMILES): CN(C)CCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: XTEWWTLBXKFYCF-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin Receptor kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.87, ALogP 3.91, HBA 6, HBD 2, PSA 65.97, QED 0.66
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cc(Cl)cc(Cl)c3)cc21
InChIKey: POHXDPTXOFZZFG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.21, ALogP 5.3, HBA 3, HBD 1, PSA 38.05, QED 0.7
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: FDFMDLSSHFEJOS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 308.39, ALogP 3.79, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): C=CCCCCCCCCOP(=O)(O)O
InChIKey: LVTDUQMIHPQSMK-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.35
Compound (SMILES): CCCCC/C=C/CCCOP(=O)(O)O
InChIKey: KAHLDJCENUPBQU-VOTSOKGWSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.25, ALogP 3.01, HBA 2, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)C(C)(C)C)c1O2
InChIKey: NSHPFJOUWNRDIP-INIZCTEOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 442.51, ALogP 5.36, HBA 7, HBD 1, PSA 91.29, QED 0.49
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccc1F
InChIKey: UJYSDFZQEYLPBK-IMFGXOCKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 323.37, ALogP 2.55, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1cccc(O)c1
InChIKey: IRVOHPHHEJWTJJ-WSTZPKSXSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 321.38, ALogP 2.12, HBA 3, HBD 2, PSA 60.77, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCOP(O)(O)=S
InChIKey: BKCMZDGTQVOTOE-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 310.44, ALogP 4.91, HBA 2, HBD 2, PSA 49.69, QED 0.35
Compound (SMILES): C=CCCCCCCCCOP(O)(O)=S
InChIKey: LWVBJTXDTCXEJG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.32, ALogP 3.13, HBA 2, HBD 2, PSA 49.69, QED 0.36
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2ccccc2)[C@@H](O)[C@H](O)C1
InChIKey: AYGIVMMGRZDUTI-WZRBSPASSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.25, ALogP 0.01, HBA 4, HBD 4, PSA 97.99, QED 0.59
Compound (SMILES): O=C(O)CCC(C(=O)O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: WXKBDVDQNMAQAL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.47, ALogP 3.4, HBA 7, HBD 3, PSA 138.71, QED 0.44
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccccc2F)n1)NO
InChIKey: WQPPGZDWASKKPQ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 295.3, ALogP 1.58, HBA 5, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](C)C(=O)O)n1
InChIKey: PWGHBWNHVJNBNN-LLVKDONJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 386.4, ALogP 2.33, HBA 6, HBD 3, PSA 125.82, QED 0.59
Compound (SMILES): C=CCN(CCC(=O)O)C(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)n1
InChIKey: BBNXKKFXANCWEL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 426.47, ALogP 3.23, HBA 6, HBD 2, PSA 117.03, QED 0.42
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)C
InChIKey: RESDFTYHVKYNOW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.58, ALogP 5.67, HBA 6, HBD 1, PSA 77.85, QED 0.28
Compound (SMILES): CCCc1c(OCc2cccc(-c3ccc(-c4nn[nH]n4)cc3)c2)ccc2c1ccn2CC(C)(C)C
InChIKey: RYDIHZXJESNRRZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for stimulation of [35S]GTP-gamma-S, binding to human metabotropic glutamate receptor 2 incubated at 30 degree C for 1 hr
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 479.63, ALogP 7.07, HBA 5, HBD 1, PSA 68.62, QED 0.26
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SCUOXTIJUJJJOD-JRFVFWCSSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 375.44, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): COc1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1
InChIKey: QWXKCINLVOVRJQ-QRQLOZEOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 311.38, ALogP 2.74, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): COc1c([C@@H](O)CC(C)(C)C)ccc2c1C(=O)Oc1c(Cl)c(C)c(Br)c(OC(=O)C3(C)C4CCC3CC4)c1O2
InChIKey: FTVLFMQTFDOOCQ-SGQDETDFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 621.95, ALogP 7.95, HBA 7, HBD 1, PSA 91.29, QED 0.27
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cccn4)c3)n2)c1
InChIKey: YHWHYCTUDCULTF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 405.89, ALogP 4.63, HBA 7, HBD 2, PSA 80.55, QED 0.42
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)[nH]c(NC3CCCCCC3)c-2n1
InChIKey: IWDCLHPAOHUVIN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]- AB-MECA binding to human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 407.52, ALogP 4.02, HBA 7, HBD 3, PSA 90.99, QED 0.55
Compound (SMILES): Oc1nc2ccc(-c3ccc(F)c(F)c3)cc2n1C1CCC1
InChIKey: KDVWHTAVLNNMCG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 175.4 nM (pChEMBL 6.760000228881836)
Descriptors: MW 300.31, ALogP 4.41, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): COc1c(C(O)CC2CCCCC2)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: PSAWIGGSTWVUMY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 468.59, ALogP 6.76, HBA 6, HBD 1, PSA 74.22, QED 0.34
Compound (SMILES): Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human recombinant LPA1 receptor expressed in CHOK1 cells assessed as inhibition of lysophosphatidic acid-induced intracellular calcium influx
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 474.97, ALogP 6.32, HBA 6, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: XJYIPYGBDWACTE-BJMVGYQFSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cells cotransfected with mCherry-CAXX assessed as increase in KRAS G12V-plasma membrane dissociation incubated for 48 hrs by quantitative confocal microscopic method
Measurement: IC50 = 8290 nM (pChEMBL 5.079999923706055)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1)Nc1ccc(O)cc1
InChIKey: CCCIHAQNDCTXTJ-KGVSQERTSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Effective concentration against retinoic acid receptor beta in COS-7 cells co-expressing DR5-tk-CAT reporter; value range (6.1-9.8)
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 465.59, ALogP 6.88, HBA 3, HBD 3, PSA 69.56, QED 0.28
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2ccc(F)cc2)[C@@H](O)[C@H](O)C1
InChIKey: SYASNCLOYWGRTC-WZRBSPASSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPX7
Assay: Inhibition of Mycobacterium tuberculosis type II dehydroquinase at 25 degree C pH 8.2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 268.24, ALogP 0.15, HBA 4, HBD 4, PSA 97.99, QED 0.61
Compound (SMILES): OCCCNc1cncc(-c2cncc(NCc3ccccc3)n2)c1
InChIKey: DTEFNUQVFFTDEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 335.41, ALogP 2.95, HBA 6, HBD 3, PSA 82.96, QED 0.55
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2nc(CC(=O)NO)cs2)c1
InChIKey: ZAKGKHUAPCFFQF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 320.37, ALogP 1.51, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): COc1cc(C(=O)c2sc3cc(C)ccc3c2N)cc(OC)c1OC
InChIKey: DUHXHINAOXQPMB-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Concentration required to inhibit tubulin polymerization at 10 uM
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.43, ALogP 4.05, HBA 6, HBD 1, PSA 70.78, QED 0.7
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc2ccccc12
InChIKey: NEGBTPLIYRUDKW-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Inhibitory constant against human sst2 receptor at a dose of 10 uM
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.6, ALogP 5.65, HBA 5, HBD 2, PSA 72.52, QED 0.23
Compound (SMILES): CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: KBIPGDRYFVMXGQ-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant against HIV-1 protease
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 536.69, ALogP 4.3, HBA 7, HBD 2, PSA 114.4, QED 0.37
Compound (SMILES): Cc1sc(NC(=O)c2cccc(COc3ccccc3)n2)nc1CC(=O)NO
InChIKey: IFMVPLWFKLYRDU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 398.44, ALogP 2.73, HBA 7, HBD 3, PSA 113.44, QED 0.42
Compound (SMILES): O=C(Nc1nc(C2(C(=O)O)CC2)cs1)c1cccc(COc2ccccc2)n1
InChIKey: NVNPWKUJOLOOSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8580 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.44, ALogP 3.49, HBA 6, HBD 2, PSA 101.41, QED 0.64
Compound (SMILES): CN1C(=O)C[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1
InChIKey: NQOJXDLRUIRAHR-YHYVQYDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 4.37, HBA 5, HBD 1, PSA 83.68, QED 0.5
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3nc(O)n(C4CCCC4)c3c2)c1
InChIKey: JZRXXDCMGOZNML-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Progesterone receptor agonist activity in human T47D breast carcinoma cell alkaline phosphatase assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 321.36, ALogP 4.53, HBA 4, HBD 1, PSA 61.84, QED 0.75
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)s1
InChIKey: OYFCHBMDEACELF-YHYVQYDKSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.48, ALogP 4.46, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CC(C)N(C)c1nc2c(NC3CC4CC3CC4O)ncnc2n1C
InChIKey: FTVZUYADPTUEKI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity for human adenosine A1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 330.44, ALogP 1.78, HBA 7, HBD 2, PSA 79.1, QED 0.89
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: XUJHGZCBICJAJS-QHCPKHFHSA-N
Target: Lysophosphatidic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Inhibition of LPA-induced calcium transients in RH7777 rat hepatoma cells expressing LPA2 receptor
Measurement: EC50 ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.59, ALogP 5.75, HBA 4, HBD 4, PSA 133.16, QED 0.13
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)N(C(C)C)C(C)C)c1O2
InChIKey: KZCPLYJGMGLFLF-IBGZPJMESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibitory concentration against Cholesterol ester transfer protein (CETP) in CETP fluorescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 485.58, ALogP 6.03, HBA 7, HBD 1, PSA 94.53, QED 0.38
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccs1
InChIKey: YLDKOUNRJFSETC-WQVCFCJDSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 287.38, ALogP 2.8, HBA 3, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): COc1cccc(Nc2cncc(-c3cncc(NCCCO)c3)n2)c1
InChIKey: TYOTYOPLSRQPGK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 351.41, ALogP 3.09, HBA 7, HBD 3, PSA 92.19, QED 0.54
Compound (SMILES): O=C(COCc1ccccc1)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: VNWIFJVTNVMBLJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.91, ALogP 5.09, HBA 6, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): O=C1C[C@H](c2ccccc2)[C@H]([C@@H](O)c2cccs2)N1Cc1ccccc1
InChIKey: HXDRJISYNDIMMM-QIJUGHKUSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibitory concentration against 17 beta hydroxysteroid dehydrogenase type 2 (type II 17-beta-HSD II)
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 363.48, ALogP 4.37, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)C(=O)N[C@@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CNCCC(=O)OC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: RTTGTUAJSPMVTR-GPDNHBRWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonism of GnRH response in HEK293 cells expressing human GnRH receptor
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1662.27
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2Cl)c2ccc(I)cc21
InChIKey: ZRTPFLLKDJDNGZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 415.59, ALogP 3.81, HBA 2, HBD 0, PSA 37.38, QED 0.55
Compound (SMILES): CCCc1c(OC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: BNZHKKGOSYAQSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of wild type human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.83, ALogP 4.85, HBA 2, HBD 1, PSA 42.09, QED 0.88
Compound (SMILES): COc1ccc2c(c1)S(=O)(=O)NC(NC(C)C)=N2
InChIKey: WZTBJUYSQNCMJG-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09429
Assay: Activation of SUR1 in rat pancreatic islets assessed as inhibition of glucose-induced insulin secretion
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 269.33, ALogP 0.97, HBA 5, HBD 2, PSA 79.79, QED 0.84
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3)cc12
InChIKey: MLKWAMMFYQAITL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 261.28, ALogP 3.28, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
InChIKey: JVKYZPBMZPJNAJ-GIKFHOORSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Affinity for human EMP expressed in ERG2 deficient strain of Saccharomyces cerevisiae using [3H]ifenprodil or (+)-[3H]pentazocine as radioligand
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 397.65, ALogP 5.66, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C
InChIKey: KLGGDJQYLQYXCH-OXWGTGQVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor mu1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
InChIKey: NIZLFHNRSIHHNI-ZZFDBQEOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 1671.93
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: NURHOKYPHUZXFQ-HVKKXNSXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1791.03
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]2COC3OCCC32)OC2CCCC2)cc1
InChIKey: HROGQBIYFLWWNM-ODIUSYDKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 590.7, ALogP 3.02, HBA 9, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): Nc1cccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)c1
InChIKey: QENNGCUCJBLCNI-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.68, ALogP 2.59, HBA 9, HBD 3, PSA 149.65, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)OC2CCCC2)cc1
InChIKey: KALBMBJPMINLKP-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration for antiviral inhibition against HIV-1 in MT-4 cell culture
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 575.68, ALogP 2.59, HBA 9, HBD 3, PSA 149.65, QED 0.27