lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc2c(c1)OCO2
InChIKey: OFDXKNWKXMCVHV-ZMYBRWDISA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 325.36, ALogP 2.46, HBA 4, HBD 1, PSA 59, QED 0.94
Compound (SMILES): CN1CCN(CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1
InChIKey: MRWZXJLKVRBEII-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.98, ALogP 3.99, HBA 7, HBD 2, PSA 69.21, QED 0.52
Compound (SMILES): O=C(NCCCO)c1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: CQKZPPUFUROCPO-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 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 383.84, ALogP 3.05, HBA 6, HBD 3, PSA 100.03, QED 0.54
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)CC(=O)O)n1
InChIKey: MNPAOCQFBKTYGR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 416.43, ALogP 1.7, HBA 7, HBD 4, PSA 146.05, QED 0.43
Compound (SMILES): NCCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: AAGZRVOOYSMCNM-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 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 455.63, ALogP 6.04, HBA 5, HBD 2, PSA 72.52, QED 0.2
Compound (SMILES): CCCc1c(OCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: SPZWQXRRNLTPRA-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 = 3544 nM (pChEMBL 5.449999809265137)
Descriptors: MW 447.58, ALogP 5.67, HBA 6, HBD 1, PSA 77.85, QED 0.32
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cnccc2Oc2ccc(Cl)cc2)n1)NO
InChIKey: VJYHCRWQKBLUBW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 404.83, ALogP 3.28, HBA 7, HBD 3, PSA 113.44, QED 0.43
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(C)C(=O)NO)n1
InChIKey: LZYLXYWFVZGCLR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 401.42, ALogP 1.75, HBA 7, HBD 4, PSA 137.85, QED 0.3
Compound (SMILES): CCCCCn1c(=O)[nH]c2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: GASIXBXBRGROOP-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 323.37, ALogP 4.2, HBA 3, HBD 1, PSA 61.58, QED 0.72
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C#N)cc3N21
InChIKey: AAELFMMXNFMCCW-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 213.28, ALogP 1.28, HBA 3, HBD 1, PSA 39.06, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: SFFSHOXUMJRJBD-NOZJJQNGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity toward 5-HT2C receptor evaluated by displacement of [3H]5-HT radioligand 
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 245.33, ALogP 1.37, HBA 3, HBD 2, PSA 44.37, QED 0.79
Compound (SMILES): OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: IDNNHUIRPPFJBA-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 369.86, ALogP 4.12, HBA 6, HBD 3, PSA 82.96, QED 0.52
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCC4CCOCC4)c3)n2)c1
InChIKey: ALEMXOWDMCVYMB-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 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 395.89, ALogP 4.77, HBA 6, HBD 2, PSA 71.96, QED 0.63
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(Br)s1
InChIKey: NIMTZKSGBLZWFL-LYRGGWFBSA-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.28, ALogP 3.56, HBA 3, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccccc3F)cc21
InChIKey: SAJBKPIBKRHVSV-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 = 412.3 nM (pChEMBL 6.380000114440918)
Descriptors: MW 270.31, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): O=C(O)[C@]1(O)C/C(=N\O)[C@@H](O)[C@H](O)C1
InChIKey: WASIBXJFRXJWAR-GKQOBJDDSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 205.17, ALogP -1.85, HBA 6, HBD 5, PSA 130.58, QED 0.25
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1
InChIKey: HVPURABCNDWHRE-NXHRZFHOSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.36, ALogP 2.73, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C(C)(C)C
InChIKey: AIVVYIVBPHTYMW-BPLDGKMQSA-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 261.37, ALogP 2.41, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)Cc1cccc(Cl)c1
InChIKey: MFMKIZYODRMHNE-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 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 329.83, ALogP 3.26, HBA 2, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): COc1c(C(O)CC(C)(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: ZNLXPUXVJIRZEU-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 442.55, ALogP 6.22, HBA 6, HBD 1, PSA 74.22, QED 0.41
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)C3CC4C=CC3C4)c1O2
InChIKey: OOQNOBVYTPMVNJ-CSPVLLTOSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.54, ALogP 5.53, HBA 7, HBD 1, PSA 91.29, QED 0.33
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(Cl)cc1
InChIKey: FNSZZIKZFPLMTN-NXHRZFHOSA-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 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 315.8, ALogP 3.39, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1cccc(N)c1
InChIKey: YCHKUWINSQIPDI-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.39, ALogP 2, HBA 3, HBD 2, PSA 66.56, QED 0.66
Compound (SMILES): c1ccc(Nc2nc3ncnc-3c(NC3CCCCCC3)[nH]2)cc1
InChIKey: YDYCGADXGCIRTH-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 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 322.42, ALogP 4.18, HBA 5, HBD 3, PSA 78.52, QED 0.63
Compound (SMILES): CCCCCCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: DSGBMMNDXFQXBM-MDZDMXLPSA-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: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 364.53, ALogP 6.25, HBA 2, HBD 2, PSA 49.69, QED 0.18
Compound (SMILES): CCCCCCCCCCP(=O)(O)O
InChIKey: DZQISOJKASMITI-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 222.26, ALogP 3.3, HBA 1, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cnn2CC(C)(C)C
InChIKey: KONDYWKRIXOJDF-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 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 462.6, ALogP 5.45, HBA 7, HBD 1, PSA 90.74, QED 0.3
Compound (SMILES): Cc1cccc2c(C(=O)CCSc3nnc(-c4ccc5ccccc5n4)n3CCCCN)c[nH]c12
InChIKey: BLKXHWDWRVLQGN-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 484.63, ALogP 5.39, HBA 7, HBD 2, PSA 102.48, QED 0.16
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)CCC(=O)OC)n1
InChIKey: AZZKFEAZUOXMRO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 444.48, ALogP 2.18, HBA 8, HBD 3, PSA 135.05, QED 0.35
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc(Br)c1
InChIKey: NGOPKQSHQYOAEE-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 470.44, ALogP 5.26, HBA 5, HBD 2, PSA 72.52, QED 0.26
Compound (SMILES): O=C(Nc1nc(C2(C(=O)O)CCOCC2)cs1)c1cccc(COc2ccccc2)n1
InChIKey: HUPJRDIHUOBVPN-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 439.49, ALogP 3.5, HBA 7, HBD 2, PSA 110.64, QED 0.58
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cccc3ccccc23)n1)NO
InChIKey: CLKQIZVTONEYRO-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.37, ALogP 2.6, HBA 5, HBD 3, PSA 91.32, QED 0.51
Compound (SMILES): CCCCCS(=O)(=O)Oc1cc(C)cc2c1Oc1ccc([C@@H](O)CC(C)C)c(OC)c1C(=O)O2
InChIKey: DJYVFVDEXAMALY-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 492.59, ALogP 5.31, HBA 8, HBD 1, PSA 108.36, QED 0.21
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)[nH]c(NC3CCC3)c-2n1
InChIKey: ATQMYSVYZWCLGV-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 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.44, ALogP 2.85, HBA 7, HBD 3, PSA 90.99, QED 0.64
Compound (SMILES): CCNc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIKey: XHOVJLBZYXEITR-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 260.35, ALogP 2.53, HBA 5, HBD 3, PSA 78.52, QED 0.79
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cccc(F)c3)cc21
InChIKey: BWCXCMRQGYFFSR-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 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 270.31, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1ccc2c(c1C)N1[C@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-MFKMUULPSA-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 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-LDYMZIIASA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): O=C(CO)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: LMHRDOSOBKKYLF-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 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 355.79, ALogP 2.87, HBA 6, HBD 3, PSA 100.03, QED 0.65
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4ccccc4)c3)n2)c1
InChIKey: NNTGNPPBTNKLPC-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 = 2277 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.93, ALogP 5.98, HBA 5, HBD 2, PSA 62.73, QED 0.35
Compound (SMILES): Oc1nc2ccc(-c3ccc(F)c(F)c3)cc2n1C1CCCC1
InChIKey: GVRJNEPECNSSKN-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 = 96.8 nM (pChEMBL 7.010000228881836)
Descriptors: MW 314.34, ALogP 4.8, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)c1
InChIKey: WYCDDSZFBQZASO-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): Cc1ccc(C#C[C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1
InChIKey: PNWFEESQUYHSRB-SVFBPWRDSA-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 319.4, ALogP 2.72, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)cc2)cc1
InChIKey: DSRUVGINFZPVRB-XCVCLJGOSA-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
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 3.16, HBA 2, HBD 2, PSA 57.53, QED 0.81
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(CC3CCCCC3)c2)cc1
InChIKey: BQKDNDWYJPMCIK-MDWZMJQESA-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 (3.9-7.2)
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 336.43, ALogP 5.28, HBA 2, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): Clc1ccc(Cl)c(CNc2[nH]nc3cccc(Oc4ccccc4)c23)c1
InChIKey: OYYYIQNTTZJJCS-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.27, ALogP 6.27, HBA 3, HBD 2, PSA 49.94, QED 0.43
Compound (SMILES): O=C(Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)n1)NO
InChIKey: KFDRTSJHRLYLBN-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 378.39, ALogP 2.36, HBA 6, HBD 3, PSA 113.44, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCCC2)cc1
InChIKey: JTEJMFKHUDDIBU-IZZNHLLZSA-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 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 548.7, ALogP 4.45, HBA 7, HBD 2, PSA 114.4, QED 0.4
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)C(=O)OCc2ccccc2)n1
InChIKey: RPZSGROYPVRPMP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 492.53, ALogP 2.97, HBA 8, HBD 3, PSA 135.05, QED 0.27
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1c(Cl)c(C)c(C)c(OC(=O)C3(C)C4CCC3CC4)c1O2
InChIKey: IFSJPVYPKCNYNS-JMFYASLVSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 543.06, ALogP 7.1, HBA 7, HBD 1, PSA 91.29, QED 0.31
Compound (SMILES): Cn1cnc2c(NC3CCCCC3)nc(Nc3ccccc3)nc21
InChIKey: ZLDPIMAJOWKRLI-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 322.42, ALogP 3.85, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCC(F)(F)P(=O)(O)O
InChIKey: YGXPAGSHLFJKFV-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.38, ALogP 5.85, HBA 1, HBD 2, PSA 57.53, QED 0.31
Compound (SMILES): Oc1cc(O)c(-c2[nH]ncc2-c2ccc(-c3ccc(F)cc3)cc2)cc1Cl
InChIKey: VVWDLGJMLGXNMN-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 380.81, ALogP 5.61, HBA 3, HBD 3, PSA 69.14, QED 0.43
Compound (SMILES): CCc1c(C)c(Cl)c2c(c1OC(=O)C1(C)C3CCC1CC3)Oc1ccc([C@@H](O)CC(C)(C)C)c(OC)c1C(=O)O2
InChIKey: LKUPIEMMRKURFF-VGIKYVMZSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 571.11, ALogP 7.75, HBA 7, HBD 1, PSA 91.29, QED 0.28
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)o1
InChIKey: DABUOUNBUGOTTL-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 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 347.41, ALogP 3.99, HBA 3, HBD 1, PSA 53.68, QED 0.78
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cc2ccccc2s1
InChIKey: PTQZZXVZLMXUFN-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 337.44, ALogP 3.95, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CC4CCC3C4)c2[nH]1
InChIKey: TYCRGJHWMDJLCO-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 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 405.51, ALogP 3.53, HBA 7, HBD 3, PSA 90.99, QED 0.6
Compound (SMILES): CCCCCCCCCCCCOP(=O)(O)O
InChIKey: TVACALAUIQMRDF-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 266.32, ALogP 4.02, HBA 2, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): Oc1nc2ccc(-c3ccc(F)c(Cl)c3)cc2n1C1CCCC1
InChIKey: OKSDULDNQUCOIS-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 = 134.7 nM (pChEMBL 6.869999885559082)
Descriptors: MW 330.79, ALogP 5.32, HBA 3, HBD 1, PSA 38.05, QED 0.69
Compound (SMILES): N#CCCCOc1ccccc1-c1cn[nH]c1-c1cc(Cl)c(O)cc1O
InChIKey: NAQNPSLRCCTPIG-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 369.81, ALogP 4.49, HBA 5, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)cc1
InChIKey: MKQUABVRXBYMTD-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 444.93, ALogP 5.25, HBA 6, HBD 2, PSA 83.04, QED 0.42
Compound (SMILES): OCCCNc1cnc(Cl)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: CWSMCLMKHVQLFW-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 390.27, ALogP 4.38, HBA 6, HBD 3, PSA 82.96, QED 0.41
Compound (SMILES): O=C(O)/C=C/c1ccc(-c2ccc(O)c(-c3ccccc3)c2)cc1
InChIKey: ZMQJTJNYMBHSHR-MDWZMJQESA-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
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.36, ALogP 4.82, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)c2cccc(COc3ccccc3)n2)sc1C(=O)NO
InChIKey: CELUNPLVCWUOPX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 384.42, ALogP 2.8, HBA 7, HBD 3, PSA 113.44, QED 0.44
Compound (SMILES): O=C(Nc1nc(C(Cc2ccccc2)C(=O)NO)cs1)c1cccc(COc2ccccc2)n1
InChIKey: SHGKPNDEAARIND-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 474.54, ALogP 4.2, HBA 7, HBD 3, PSA 113.44, QED 0.25
Compound (SMILES): Clc1cccc(CNc2[nH]nc3cccc(Oc4ccccc4)c23)c1
InChIKey: CZDABRRFZUYXPK-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 349.82, ALogP 5.62, HBA 3, HBD 2, PSA 49.94, QED 0.49
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cccc(C(=O)c3ccccc3)c2)n1)NO
InChIKey: YHBQQQDVVGYINN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 381.41, ALogP 2.67, HBA 6, HBD 3, PSA 108.39, QED 0.35
Compound (SMILES): CCCc1c(OC/C=C/COc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: OLQMXRKIVLSLMO-VOTSOKGWSA-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 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.59, ALogP 5.83, HBA 6, HBD 1, PSA 77.85, QED 0.3
Compound (SMILES): CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(S(C)(=O)=O)cc4)c23)cc1
InChIKey: ZVFDFWFNVMWGJU-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.52, ALogP 4.33, HBA 6, HBD 3, PSA 113.18, QED 0.39
Compound (SMILES): Cc1n[nH]c(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OCCCC#N)cc1
InChIKey: VVVOXACXFNDIAS-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 383.84, ALogP 4.8, HBA 5, HBD 3, PSA 102.16, QED 0.53
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cccc2cc[nH]c12
InChIKey: JJZVWWFCTORSJZ-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.58, ALogP 4.98, HBA 5, HBD 3, PSA 88.31, QED 0.23
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cccc(C(F)(F)F)c2)[C@@H](O)[C@H](O)C1
InChIKey: OPAACZWTUWGSBE-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 = 2125 nM (pChEMBL 5.670000076293945)
Descriptors: MW 318.25, ALogP 1.03, HBA 4, HBD 4, PSA 97.99, QED 0.65
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cc(F)cc(F)c2)[C@@H](O)[C@H](O)C1
InChIKey: HUDLVPWXKFMNTQ-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 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 286.23, ALogP 0.29, HBA 4, HBD 4, PSA 97.99, QED 0.63
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccc(F)c(Cl)c3)cc21
InChIKey: VZDASCSPJHTZPV-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 = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 304.75, ALogP 4.78, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCOP(=O)(O)O
InChIKey: KRIXEEBVZRZHOS-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.37, ALogP 4.8, HBA 2, HBD 2, PSA 66.76, QED 0.36
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)[N+]34CCC(CC3)C4)c1O2
InChIKey: QIIGQPXXWRXUAP-UKKQALGZSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 482.55, ALogP 5.15, HBA 7, HBD 1, PSA 91.29, QED 0.36
Compound (SMILES): Cc1n[nH]c(-c2cc(Cl)ccc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: TUBMCKVQERJCST-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P02829
Assay: Inhibition of yeast Hsp90 ATPase activity
Measurement: IC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 342.78, ALogP 4.18, HBA 4, HBD 2, PSA 67.37, QED 0.73
Compound (SMILES): COc1cccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)c1
InChIKey: JUGADADTYJMCAT-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.38, ALogP 2.74, HBA 3, HBD 1, PSA 49.77, QED 0.94
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccc1
InChIKey: WZSIJQVGGWKVBP-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 305.38, ALogP 2.41, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): c1ccc(-c2ccc(Nc3nc4ncnc-4c(NC4CCCCC4)[nH]3)cc2)cc1
InChIKey: AKQSZLAMCSNYLR-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 384.49, ALogP 5.46, HBA 5, HBD 3, PSA 78.52, QED 0.43
Compound (SMILES): CCCCCCCCCCOP(O)(O)=S
InChIKey: ISIPUCJUDOMIDU-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 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 254.33, ALogP 3.35, HBA 2, HBD 2, PSA 49.69, QED 0.46
Compound (SMILES): CCCCCCCCCCCCOP(O)(O)=S
InChIKey: ISWBBUXCFWZBKC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 282.39, ALogP 4.13, HBA 2, HBD 2, PSA 49.69, QED 0.42
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCc3ccccc3)c1O2
InChIKey: DFPNETOHFZJBIF-FQEVSTJZSA-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 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 448.52, ALogP 5.99, HBA 6, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)C3(C)C4CCC3CC4)c1O2
InChIKey: JDQUTMPIFMBNFI-JRMCSDFJSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 494.58, ALogP 6.14, HBA 7, HBD 1, PSA 91.29, QED 0.38
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccccc2)cc1
InChIKey: ULBGLNPBFSHCAZ-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 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 357.45, ALogP 4.4, HBA 2, HBD 1, PSA 40.54, QED 0.75
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)/C=C/c1ccc(F)cc1
InChIKey: WCMQRIKHGXTBTG-JYSQMERMSA-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.38, ALogP 3.21, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): CCCCCCCCCCCC(=O)Nc1nc(CC(=O)NO)cs1
InChIKey: VFOIERSGBNJYMM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 355.5, ALogP 4.05, HBA 5, HBD 3, PSA 91.32, QED 0.28
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccccc2)n1)NO
InChIKey: YMDYQWDQLZFIQV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 277.31, ALogP 1.44, HBA 5, HBD 3, PSA 91.32, QED 0.58
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2nc(CC(=O)NO)cs2)c1
InChIKey: VFJIEPAOHUBNBU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 305.36, ALogP 2.06, HBA 5, HBD 3, PSA 91.32, QED 0.6
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCC(=O)NO)n1
InChIKey: CNYPMSYZXANIAK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 387.39, ALogP 1.37, HBA 7, HBD 4, PSA 137.85, QED 0.3
Compound (SMILES): CCOc1ccc2ccc(=O)oc2c1
InChIKey: LIFAQMGORKPVDH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 190.2, ALogP 2.19, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC2CCCC2)cc1
InChIKey: XBQGRVOIPHJWJN-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 534.68, ALogP 4.06, HBA 7, HBD 2, PSA 114.4, QED 0.42
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cccc(O)c2)[C@@H](O)[C@H](O)C1
InChIKey: XHSZRILSOKSGFY-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 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 266.25, ALogP -0.28, HBA 5, HBD 5, PSA 118.22, QED 0.5
Compound (SMILES): OCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: NDENTZARMCMWHO-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 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 341.8, ALogP 3.34, HBA 6, HBD 3, PSA 82.96, QED 0.64
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2ccsc2)[C@@H](O)[C@H](O)C1
InChIKey: GBDBAYKVUXPELE-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 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 256.28, ALogP 0.07, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): CN(C)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: SEYTYFBRYYSXAY-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.9, ALogP 4.3, HBA 6, HBD 2, PSA 65.97, QED 0.57
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccc(F)c(C#N)c3)cc21
InChIKey: DMHJPSIWDIVDFI-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 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.32, ALogP 4, HBA 4, HBD 1, PSA 61.84, QED 0.78
Compound (SMILES): Cc1c(Cl)ccc2c1N1CCNC[C@@H]1C2
InChIKey: PRMDFIDXMNQOIN-JTQLQIEISA-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 222.72, ALogP 1.98, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3cccc(F)c3)n2)c1
InChIKey: CEOOKKDARWYWCG-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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 339.37, ALogP 3.22, HBA 6, HBD 3, PSA 82.96, QED 0.57
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccccc1Cl
InChIKey: POEFRLVIEBJOCQ-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 339.82, ALogP 3.07, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: LFAOOQVRQNFIDF-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 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 295.32, ALogP 4, HBA 4, HBD 1, PSA 61.84, QED 0.78
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3nc(O)n(C4CCC4)c3c2)c1
InChIKey: SOKDSKJAKJRYML-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 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 307.33, ALogP 4.14, HBA 4, HBD 1, PSA 61.84, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)N1[C@@H](CNC[C@H]1C)C2
InChIKey: GSVJXYKZMGNFFX-ZYHUDNBSSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): CCOC(=O)CC(NC(=O)c1cccc(COc2cc(O)c(C(C)=O)cc2CC)c1)C(=O)OCC
InChIKey: XVCKMOKMFDOCKP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 485.53, ALogP 3.35, HBA 8, HBD 2, PSA 128.23, QED 0.35
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(O)CC(=O)OC)n1
InChIKey: NBDFNBXAJAJNLV-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 416.43, ALogP 1.74, HBA 8, HBD 3, PSA 135.05, QED 0.32
Compound (SMILES): COc1cc(C(=O)c2sc3ccccc3c2N)cc(OC)c1OC
InChIKey: FXEBQYJUWASDMF-UHFFFAOYSA-N
Target: Beta tubulin (SINGLE PROTEIN), Leishmania donovani
UniProt: Q25270
Assay: Concentration required to inhibit tubulin polymerization at 10 uM
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 343.4, ALogP 3.74, HBA 6, HBD 1, PSA 70.78, QED 0.71
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CC(=O)O)c2ccccc2)n1
InChIKey: HJGARQWKJMFOJG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 462.5, ALogP 4.08, HBA 6, HBD 3, PSA 125.82, QED 0.39
Compound (SMILES): CN(C)CCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: RAQKPYIMZIZVPO-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.66, ALogP 6.26, HBA 5, HBD 1, PSA 49.74, QED 0.19
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1)NO
InChIKey: JFIAGDXCALKCOT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.42, ALogP 2.42, HBA 7, HBD 3, PSA 113.44, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2noc(O)n2)cc1)c1c(Cl)cncc1Cl
InChIKey: YAOFSAJELMJXQW-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 700.39, ALogP 5.29, HBA 9, HBD 3, PSA 167.62, QED 0.21
Compound (SMILES): O=C(Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)c2nnn[nH]2)cc1)c1c(Cl)cncc1Cl
InChIKey: ORFQNZZESZKMDH-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 684.39, ALogP 4.71, HBA 8, HBD 3, PSA 162.93, QED 0.23
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2C(C)C
InChIKey: BEYOWLBQYUYGPR-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 433.56, ALogP 5.59, HBA 6, HBD 1, PSA 77.85, QED 0.31
Compound (SMILES): COc1ccc(OC)c(CNc2[nH]nc3ccc([N+](=O)[O-])c(Oc4ccccc4)c23)c1
InChIKey: SVBPHVCYRWHNFP-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.43, ALogP 4.89, HBA 7, HBD 2, PSA 111.54, QED 0.31
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCCCC4)c3)n2)c1
InChIKey: SQOMHHDPYUXRBG-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 = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 422.96, ALogP 5.22, HBA 6, HBD 2, PSA 65.97, QED 0.48
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CC3)c2[nH]1
InChIKey: YIHIFTKWCROQBT-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 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 351.41, ALogP 2.51, HBA 7, HBD 3, PSA 90.99, QED 0.65
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(-c2ccc(O)cc2)cc1
InChIKey: SGGJMVGSPIELJN-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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 373.45, ALogP 4.11, HBA 3, HBD 2, PSA 60.77, QED 0.72
Compound (SMILES): Cc1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)s1
InChIKey: PGDGZIUTDHOVBL-XYPHTWIQSA-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 = 560 nM (pChEMBL 6.25)
Descriptors: MW 301.41, ALogP 3.1, HBA 3, HBD 1, PSA 40.54, QED 0.95
Compound (SMILES): O=c1cc(-c2ccc(Oc3cc(-c4cc(=O)c5c(O)cc(O)cc5o4)ccc3O)cc2)oc2cc(O)cc(O)c12
InChIKey: NNPGECDACGBKDH-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of sPLA2-2A in HEK293 cell
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 538.46, ALogP 5.55, HBA 10, HBD 5, PSA 170.8, QED 0.19