lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCc4cccnc4)c3)n2)c1
InChIKey: IRNVMUQZQDLZAK-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 416.92, ALogP 5.38, HBA 6, HBD 2, PSA 75.62, QED 0.38
Compound (SMILES): c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1
InChIKey: ZFLJHSQHILSNCM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of GST-fused AURORA B (1 to 344 residues) expressed in Escherichia coli co-expressing human INCENP assessed as reduction in phosphorylation of histone H3 level incubated for 1 hr in presence of gamma-[32P]ATP by densitometric analysis
Measurement: IC50 = 98.5 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.5, ALogP 3.68, HBA 7, HBD 3, PSA 90.99, QED 0.61
Compound (SMILES): COc1c(C(O)CC2CC2)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: CXQZBEXRWHANFN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 5.59, HBA 6, HBD 1, PSA 74.22, QED 0.44
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)N3CCCC3)c1O2
InChIKey: MENCTALGJICZRT-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 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.51, ALogP 5, HBA 7, HBD 1, PSA 94.53, QED 0.5
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccc(Cl)c1
InChIKey: CKIVJANVCARMHY-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 315.8, ALogP 3.39, HBA 2, HBD 1, PSA 40.54, QED 0.94
Compound (SMILES): COCCC(=O)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: FJUNBZBUUOJZKU-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 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 383.84, ALogP 3.91, HBA 6, HBD 2, PSA 89.03, QED 0.64
Compound (SMILES): O=C(O)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: UVRBDUNZSLJHHW-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 383.84, ALogP 4.21, HBA 6, HBD 3, PSA 100.03, QED 0.5
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: FTHJEIUIJLXFGP-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 280.33, ALogP 3.2, HBA 5, HBD 1, PSA 66.77, QED 0.78
Compound (SMILES): CCCC(=O)N1CCCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1
InChIKey: RHLJLALHBZGAFM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 373.46, ALogP 2.07, HBA 7, HBD 1, PSA 93.81, QED 0.86
Compound (SMILES): Clc1ccc(Nc2cncc(-c3cncc(NCCCc4ccncc4)c3)n2)cc1Cl
InChIKey: WDJAMFCUZITORN-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 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 451.36, ALogP 6.03, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): C[C@@H]1CNC[C@H]2Cc3ccc(C(F)(F)F)cc3N21
InChIKey: YKTTWLUBVRMVLB-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 256.27, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1O2
InChIKey: RTMHNKWPQFVGSD-ZDUSSCGKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.45, ALogP 4.64, HBA 8, HBD 1, PSA 108.36, QED 0.27
Compound (SMILES): NCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1ccc2ccccc2c1
InChIKey: BWXQCLKEXFOZQZ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 427.58, ALogP 5.26, HBA 5, HBD 2, PSA 72.52, QED 0.33
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccc(Cl)cc23)nnc1-c1ccc2ccccc2n1
InChIKey: JZSSOKLDWIJDBZ-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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 477.04, ALogP 5.7, HBA 6, HBD 2, PSA 85.41, QED 0.21
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1nnn2CC(C)(C)C
InChIKey: SKAZIBNTPHMTSW-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 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 463.59, ALogP 4.85, HBA 8, HBD 1, PSA 103.63, QED 0.32
Compound (SMILES): CCCc1c(OCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: QKMJZJZVEZUPEA-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 = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 433.56, ALogP 5.28, HBA 6, HBD 1, PSA 77.85, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OC(C)C)cc1
InChIKey: HPMPARPJICICTB-XZOQPEGZSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 508.64, ALogP 3.52, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): O=C(Nc1nc(C2(C(=O)NO)CC2)cs1)c1cccc(COc2ccccc2)n1
InChIKey: DFFKHRZBDXKFRH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.46, ALogP 2.91, HBA 7, HBD 3, PSA 113.44, QED 0.41
Compound (SMILES): COc1cc(OC)c(OC)c(C(=O)Nc2nc(CC(=O)NO)cs2)c1
InChIKey: UZZKYLWHAVGBEU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 367.38, ALogP 1.47, HBA 8, HBD 3, PSA 119.01, QED 0.5
Compound (SMILES): CCCc1c(OCc2ccc(Oc3ccc(-c4nn[nH]n4)cc3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: MNZXGZFQJINFTA-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 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 495.63, ALogP 7.19, HBA 6, HBD 1, PSA 77.85, QED 0.23
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(CC(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: SATJHFZSRQFUNZ-YBRNAJCASA-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 775.9, ALogP 5.88, HBA 8, HBD 4, PSA 191.19, QED 0.08
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(C(F)(F)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: HNWFPZYXKCEGGS-NPHZLWFCSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 811.88, ALogP 6.43, HBA 8, HBD 4, PSA 191.19, QED 0.07
Compound (SMILES): CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OC(F)(F)C(=O)O)cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: AADVGRCQGZZZNH-NPHZLWFCSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 827.88, ALogP 6.31, HBA 9, HBD 4, PSA 200.42, QED 0.07
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)COc1cccc2ccccc12)C(N)=O
InChIKey: CWPUXSRJUHVBRL-ZMAQEQNXSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 753.85, ALogP 4.52, HBA 9, HBD 4, PSA 200.42, QED 0.08
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)COc1ccc2ccccc2c1)C(N)=O
InChIKey: LPNUGSFYTATYOO-GRGGVALCSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 753.85, ALogP 4.52, HBA 9, HBD 4, PSA 200.42, QED 0.08
Compound (SMILES): c1ccc(Sc2nc3ncnc-3c(NC3CCCCC3)[nH]2)cc1
InChIKey: NFXCEGOWTIZWIH-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 325.44, ALogP 4.2, HBA 5, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCP(=O)(O)O
InChIKey: BVQJQTMSTANITJ-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 278.37, ALogP 4.87, HBA 1, HBD 2, PSA 57.53, QED 0.37
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3nc(O)n(-c4ccccc4)c3c2)c1
InChIKey: UVJHHVUGFWINDC-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 = 137.3 nM (pChEMBL 6.860000133514404)
Descriptors: MW 329.33, ALogP 4.41, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): N#Cc1cc(F)cc(-c2ccc3nc(O)n(-c4cccc(Cl)c4)c3c2)c1
InChIKey: AARQZZRJSTWJNF-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.78, ALogP 5.06, HBA 4, HBD 1, PSA 61.84, QED 0.54
Compound (SMILES): Cc1cccc2c1N1[C@@H](CNC[C@H]1C)C2
InChIKey: OTCYUUXMBOVVSQ-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 202.3, ALogP 1.72, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): Cn1cnc2c(NC3CCCCCC3)nc(Nc3ccccc3)nc21
InChIKey: HXXOYJATCRBRHE-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 336.44, ALogP 4.24, HBA 6, HBD 2, PSA 67.66, QED 0.7
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: HSMUPNYJCMYKJH-KRWDZBQOSA-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 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 423.49, ALogP 4.15, HBA 4, HBD 4, PSA 133.16, QED 0.18
Compound (SMILES): O=C(O)[C@]1(O)C=C[C@@H](O)[C@H](O)C1
InChIKey: VTEDVYGIJPLVFF-XAHCXIQSSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Binding affinity for Streptomyces coelicolor DHQase 2
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 174.15, ALogP -1.52, HBA 4, HBD 4, PSA 97.99, QED 0.36
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1coc2ccccc12
InChIKey: BDLOEQCZKPNPDN-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 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 321.38, ALogP 3.48, HBA 3, HBD 1, PSA 53.68, QED 0.8
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cc2ccccc2[nH]1
InChIKey: CUNGGUUMDOPCFT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 320.39, ALogP 3.22, HBA 2, HBD 2, PSA 56.33, QED 0.78
Compound (SMILES): c1ccc(CNc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: NPPHTZNKBUCRPG-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 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 322.42, ALogP 3.71, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: FSJUVXSBVQARLY-ONEGZZNKSA-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 264.3, ALogP 3.79, HBA 2, HBD 2, PSA 66.76, QED 0.34
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(=O)(O)O
InChIKey: UNBFYEIEMBSWCK-AATRIKPKSA-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): COc1c(C(O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: AFUNYIIIXDWWSE-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 428.53, ALogP 5.83, HBA 6, HBD 1, PSA 74.22, QED 0.42
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)C3CCCC3)c1O2
InChIKey: XXMLTJOIRIHGKL-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 454.52, ALogP 5.5, HBA 7, HBD 1, PSA 91.29, QED 0.45
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccc(-c2ccc(F)cc2)c1
InChIKey: DYVOWAQXTWDQNF-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 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 375.44, ALogP 4.54, HBA 2, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: DJAHLZXHKVPSHL-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 297.75, ALogP 3.52, HBA 5, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CN(C)c1ccc(Nc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1
InChIKey: ADHPIOBOQMGIPQ-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 351.46, ALogP 3.91, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: WIHXFYRABDDREX-ONEGZZNKSA-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 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.37, ALogP 3.91, HBA 2, HBD 2, PSA 49.69, QED 0.34
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1c(Cl)c(C)c(Br)c(OC(=O)C3(C)C4CCC3CC4)c1O2
InChIKey: BBPLTZDLUMSNMM-RPKOESEYSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 607.93, ALogP 7.56, HBA 7, HBD 1, PSA 91.29, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)cc1
InChIKey: AQKVGRZIJQKDMY-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.42, ALogP 5.06, HBA 4, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): O=C(Cc1csc(NC(=O)c2ccccn2)n1)NO
InChIKey: GLOVFTFGHZWSDL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 278.29, ALogP 0.84, HBA 6, HBD 3, PSA 104.21, QED 0.57
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](C)C(=O)O)n1
InChIKey: PWGHBWNHVJNBNN-NSHDSACASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 386.4, ALogP 2.33, HBA 6, HBD 3, PSA 125.82, QED 0.59
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC1CC1
InChIKey: PPPHDCOVPFJJHU-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 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 445.57, ALogP 5.42, HBA 6, HBD 1, PSA 77.85, QED 0.29
Compound (SMILES): Cc1ccc2c(c1C)N1[C@@H](CNC[C@H]1C)C2
InChIKey: NGNJCNYNDBMXSG-ZWNOBZJWSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 216.33, ALogP 2.03, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OS(=O)(=O)C(C)C)c1O2
InChIKey: SEIJUQWHXQLBPC-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.54, ALogP 4.53, HBA 8, HBD 1, PSA 108.36, QED 0.36
Compound (SMILES): O=C(O)[C@]1(O)C=C(F)[C@@H](O)[C@H](O)C1
InChIKey: DGZQZSSRYAJDAX-XAHCXIQSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 192.14, ALogP -1.22, HBA 4, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): CN(C)CCNC(=O)c1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: JOOCYOYATLAZKH-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 396.88, ALogP 3.23, HBA 6, HBD 2, PSA 83.04, QED 0.64
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2cc(Cl)c(O)cc2O)cc1OC
InChIKey: MMMQSIVDDVLGGC-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 346.77, ALogP 3.83, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): COc1cccc(C#C[C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)c1
InChIKey: HEVJWFAENYQBKM-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 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.4, ALogP 2.42, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CCCC/C=C/CCCCCCCCOP(O)(O)=S
InChIKey: JIUMNBPJJCCLAG-AATRIKPKSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 308.42, ALogP 4.69, HBA 2, HBD 2, PSA 49.69, QED 0.29
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIKey: DWNQOPMOUOSBEO-KPKJPENVSA-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 (7.5-41.1)
Measurement: EC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 464.61, ALogP 6.76, HBA 3, HBD 3, PSA 75.35, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(CNc2[nH]nc3cccc(Oc4ccccc4)c23)cc1
InChIKey: DIIUYUOQKGXCLD-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 372.43, ALogP 4.93, HBA 4, HBD 3, PSA 79.04, QED 0.45
Compound (SMILES): O=C(O)Cc1cccc(NC(=O)c2cccc(COc3ccccc3)n2)c1
InChIKey: WHGVBDLIVQVAHF-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 362.38, ALogP 3.54, HBA 4, HBD 2, PSA 88.52, QED 0.67
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NCCCCCC(=O)O)n1
InChIKey: XEXXDOAZYRMIKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 428.49, ALogP 3.51, HBA 6, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): CCc1ccc(-c2nnc(SCCc3c[nH]c4ccccc34)n2CCCCN)cc1
InChIKey: YKFZRNVBSDILEH-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.6, ALogP 5.06, HBA 5, HBD 2, PSA 72.52, QED 0.28
Compound (SMILES): CC(C)C(C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: QHPFTGWQCICVSN-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.5, ALogP 3.61, HBA 7, HBD 3, PSA 113.44, QED 0.37
Compound (SMILES): O=C(Nc1nc(C2(C(=O)NO)CCOCC2)cs1)c1cccc(COc2ccccc2)n1
InChIKey: AUQTVROETRNZQS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.51, ALogP 2.92, HBA 8, HBD 3, PSA 122.67, QED 0.37
Compound (SMILES): CCCc1c(Oc2cccc(-c3nnn[nH]3)c2)ccc2c1ccn2CC(C)(C)C
InChIKey: GHSAXRFIIOGJNX-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 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 389.5, ALogP 5.61, HBA 5, HBD 1, PSA 68.62, QED 0.47
Compound (SMILES): COc1c([C@@H](O)CC(C)(C)C)ccc2c1C(=O)Oc1c(Cl)c(C)c(C)c(OC(=O)C3(C)C4CCC3CC4)c1O2
InChIKey: MPWLYRFOKGUOMI-GWLUZCFMSA-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 557.08, ALogP 7.49, HBA 7, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccco1
InChIKey: SNTMLBKLEKWEJM-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 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 271.32, ALogP 2.33, HBA 3, HBD 1, PSA 53.68, QED 0.93
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCn4cncn4)c3)n2)c1
InChIKey: QGAMKOCDVQJIEP-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 406.88, ALogP 4.03, HBA 8, HBD 2, PSA 93.44, QED 0.43
Compound (SMILES): c1nc2nc(Nc3ccc(N4CCOCC4)cc3)[nH]c(NC3CCCCCCC3)c-2n1
InChIKey: SXZJJBXZKSACII-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 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 421.55, ALogP 4.41, HBA 7, HBD 3, PSA 90.99, QED 0.56
Compound (SMILES): Oc1nc2ccc(-c3ccc(F)c(Cl)c3)cc2n1C1CCC1
InChIKey: BSGCYBUIVUHEGG-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 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 316.76, ALogP 4.93, HBA 3, HBD 1, PSA 38.05, QED 0.73
Compound (SMILES): COc1c(C(O)CCC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OCCC(C)C)c1O2
InChIKey: VNMSPVJMWDGYMJ-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 442.55, ALogP 6.22, HBA 6, HBD 1, PSA 74.22, QED 0.37
Compound (SMILES): OCCCNc1cncc(-c2cncc(Nc3ccccc3Cl)n2)c1
InChIKey: OQNHOXSUGWCWDP-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 355.83, ALogP 3.73, HBA 6, HBD 3, PSA 82.96, QED 0.56
Compound (SMILES): O=C(COc1ccccc1)Nc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: KMBNVVBGWONPFT-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 431.88, ALogP 4.95, HBA 6, HBD 2, PSA 89.03, QED 0.43
Compound (SMILES): N#CCCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: UHKRMOCPTKJVBO-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 369.81, ALogP 4.49, HBA 5, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): Clc1ccc2c(c1)N1CCNCC1C2
InChIKey: UONHLVCQYSKINY-UHFFFAOYSA-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 208.69, ALogP 1.67, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2ccc(C(F)(F)F)cc2)[C@@H](O)[C@H](O)C1
InChIKey: SCBHLFBEBYRKEK-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 = 17000 nM (pChEMBL 4.769999980926514)
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(c2cccc(F)c2)[C@@H](O)[C@H](O)C1
InChIKey: AHQLCPFPDWHLFD-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 268.24, ALogP 0.15, HBA 4, HBD 4, PSA 97.99, QED 0.61
Compound (SMILES): CC(C)(C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: ZKSDAVPQRBAJOA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.47, ALogP 3.15, HBA 7, HBD 3, PSA 113.44, QED 0.41
Compound (SMILES): O=C(Cc1csc(NC(=O)c2cccc(SC(F)(F)F)c2)n1)NO
InChIKey: YOAHRTSLLYGRSA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 377.37, ALogP 3.06, HBA 6, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CCC
InChIKey: GXKOHQQCSSECNY-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 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 433.56, ALogP 5.42, HBA 6, HBD 1, PSA 77.85, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)OCC(C)C)cc1
InChIKey: ZMTSUDMDVPYUFD-BJKOFHAPSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 522.66, ALogP 3.77, HBA 7, HBD 2, PSA 114.4, QED 0.41
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nc(CC(=O)NO)cs2)n1
InChIKey: ZABQHWUKKILDGH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.51, ALogP 2.89, HBA 9, HBD 4, PSA 150.74, QED 0.21
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(C(=O)O)C(C)C)n1
InChIKey: OYBGRDJWIRSUBL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 414.46, ALogP 2.97, HBA 6, HBD 3, PSA 125.82, QED 0.54
Compound (SMILES): C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChIKey: HKODIGSRFALUTA-JTLQZVBZSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.4, ALogP 1.19, HBA 6, HBD 1, PSA 76.07, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BHTRKEVKTKCXOH-BJLOMENOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 Y89A mutant expressed in HEK293 cells assessed as rise in intracellular cAMP level incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 29570 nM (pChEMBL 4.53000020980835)
Descriptors: MW 499.71, ALogP 3.4, HBA 5, HBD 4, PSA 123.93, QED 0.4
Compound (SMILES): CCCCC(C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: DGHWUYQHCWDSCX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 440.53, ALogP 4.15, HBA 7, HBD 3, PSA 113.44, QED 0.32
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cccc([N+](=O)[O-])c2)[C@@H](O)[C@H](O)C1
InChIKey: AZKBVJLQNQFBRJ-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 295.25, ALogP -0.08, HBA 6, HBD 4, PSA 141.13, QED 0.45
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(Br)o1
InChIKey: HSYXCKBRNGEPHM-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 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.21, ALogP 3.09, HBA 3, HBD 1, PSA 53.68, QED 0.93
Compound (SMILES): CCCCCCCCCCOP(=O)(O)O
InChIKey: SCIGVHCNNXTQDB-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 238.26, ALogP 3.24, HBA 2, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)N3CC4CCC4C3)c1O2
InChIKey: JHKVRCLEHWEWPJ-TVPLGVNVSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.55, ALogP 5.25, HBA 7, HBD 1, PSA 94.53, QED 0.46
Compound (SMILES): Cc1cccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)c1
InChIKey: LLWFEOIPLZFKQZ-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 295.38, ALogP 3.04, HBA 2, HBD 1, PSA 40.54, QED 0.95
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1cccc(C(F)(F)F)c1
InChIKey: OTAWMZJFBNSSJE-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 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.35, ALogP 3.75, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): OCCCNc1cnc(F)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIKey: CWLYLDIPBOBIFQ-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 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.82, ALogP 3.87, HBA 6, HBD 3, PSA 82.96, QED 0.43
Compound (SMILES): c1ccc2cc(Nc3nc4ncnc-4c(NC4CCCCC4)[nH]3)ccc2c1
InChIKey: ITOOUVYEXCVRSR-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 358.45, ALogP 4.95, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(O)c1O2
InChIKey: XKULFDQBSZIQHH-ZDUSSCGKSA-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 358.39, ALogP 4.11, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(OC(=O)C3(C)CC4C=CC3C4)c1O2
InChIKey: AQNWNSKVEVEVPM-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 492.57, ALogP 5.92, HBA 7, HBD 1, PSA 91.29, QED 0.3
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccc(Cl)c(Cl)c1
InChIKey: VZCNAFRJZSOTBM-XWIAVFTESA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 350.25, ALogP 4.04, HBA 2, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Cc1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1
InChIKey: JDMYWAUQAWHKAH-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 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 295.38, ALogP 3.04, HBA 2, HBD 1, PSA 40.54, QED 0.95
Compound (SMILES): OCCCNc1cncc(-c2cncc(Oc3cccc(Cl)c3)n2)c1
InChIKey: GGTQQIDOJIMFSO-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 356.81, ALogP 3.78, HBA 6, HBD 2, PSA 80.16, QED 0.63
Compound (SMILES): Clc1cccc(Nc2cncc(-c3cncc(NCCCN4CCOCC4)c3)n2)c1
InChIKey: ILIYEHQBHWMGTJ-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 424.94, ALogP 4.07, HBA 7, HBD 2, PSA 75.2, QED 0.53
Compound (SMILES): Cc1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: RTIAXUYLACAMGU-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 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.78, ALogP 3.89, HBA 5, HBD 3, PSA 87.6, QED 0.65
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)CC(=O)OC)n1
InChIKey: YIYZDOSLVSIHRB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 430.46, ALogP 1.78, HBA 8, HBD 3, PSA 135.05, QED 0.38
Compound (SMILES): CCCc1c(OCCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1ccn2CC(C)(C)C
InChIKey: KCPROQKMHPWWCP-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 475.64, ALogP 6.45, HBA 6, HBD 1, PSA 77.85, QED 0.24
Compound (SMILES): COc1ccc(OC)c(CNc2[nH]nc3cccc(Oc4ccc(F)cc4)c23)c1
InChIKey: YQRUWYHTUIAPJP-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.42, ALogP 5.12, HBA 5, HBD 2, PSA 68.4, QED 0.46
Compound (SMILES): CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)NC(CO)(CO)CO)n1
InChIKey: QMPBIUKZVSLCKT-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 418.45, ALogP 0.58, HBA 8, HBD 5, PSA 149.21, QED 0.35
Compound (SMILES): NCCCCn1c(SCCc2c[nH]c3ccccc23)nnc1-c1cc2ccccc2s1
InChIKey: AZJHEXSDTVCQFF-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.63, ALogP 5.71, HBA 6, HBD 2, PSA 72.52, QED 0.22
Compound (SMILES): O=C(NO)C(=O)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1
InChIKey: SSUYTZIEGZJXKK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against Phosphodiesterase type 5
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.4, ALogP 2.06, HBA 8, HBD 3, PSA 130.51, QED 0.24
Compound (SMILES): CN(C)c1ccc([C@H](O)[C@H]2[C@@H](c3ccccc3)CC(=O)N2C)cc1
InChIKey: DYGHRRHWHBBJPH-RLLQIKCJSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 324.42, ALogP 2.8, HBA 3, HBD 1, PSA 43.78, QED 0.94
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccc(F)cc3)cc21
InChIKey: UACCKKYRGDHPFL-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 = 295.4 nM (pChEMBL 6.53000020980835)
Descriptors: MW 270.31, ALogP 4.13, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CC(C)n1c(O)nc2ccc(-c3ccc(F)c(F)c3)cc21
InChIKey: HVDQUEFVGDBBFT-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 = 206.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 288.3, ALogP 4.27, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): Cc1c(Cl)ccc2c1N1[C@H](CNC[C@H]1C)C2
InChIKey: SZWVUASESVZMCY-KCJUWKMLSA-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 236.75, ALogP 2.37, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
InChIKey: YNDYKPRNFWPPFU-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43657
Assay: Agonist activity at human LPA6 receptor transfected in HEK293 cells after 1 hr by TGFalpha shedding assay in presence of Ki16425
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 410.49, ALogP 4.48, HBA 5, HBD 3, PSA 113.29, QED 0.16
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)CCc1ccccc1
InChIKey: HAHBPJCKRBWPFR-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 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 309.41, ALogP 2.99, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)CCc1ccc(F)cc1
InChIKey: JQZGKSBVNFBIJP-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 327.4, ALogP 3.13, HBA 2, HBD 1, PSA 40.54, QED 0.92
Compound (SMILES): CC/C=C/CCCCCCCCCCOP(=O)(O)O
InChIKey: VKPRWVOYFUXFAT-ONEGZZNKSA-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 292.36, ALogP 4.57, HBA 2, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@@H](O)C#Cc1ccc(F)cc1
InChIKey: DMXUMMOYSBINJH-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 323.37, ALogP 2.55, HBA 2, HBD 1, PSA 40.54, QED 0.86