lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NOC(n3ccnc3)C2)c(OC)c1
InChIKey: WQCNCOHQAANCIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 273.29, ALogP 2.22, HBA 6, HBD 0, PSA 57.87, QED 0.86
Compound (SMILES): CC(=O)Oc1ccc(C2=NOC(c3ccccc3)C2)c(OC(C)=O)c1
InChIKey: SRINGCYAKWTOIO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 3.4, HBA 6, HBD 0, PSA 74.19, QED 0.63
Compound (SMILES): COc1c(C2=NOC(c3ccccc3)C2)ccc2c1C=CC(C)(C)O2
InChIKey: FOPBKSWBMQBQPU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 335.4, ALogP 4.75, HBA 4, HBD 0, PSA 40.05, QED 0.81
Compound (SMILES): COc1ccc(C2CC(c3ccc4c(c3OC)C=CC(C)(C)O4)=NO2)cc1
InChIKey: LNLOREVTGJHTNX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 365.43, ALogP 4.75, HBA 5, HBD 0, PSA 49.28, QED 0.78
Compound (SMILES): COc1c(C2=NOC(c3ccccn3)C2)ccc2c1C=CC(C)(C)O2
InChIKey: INEYUUJBBZUMOQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 336.39, ALogP 4.14, HBA 5, HBD 0, PSA 52.94, QED 0.85
Compound (SMILES): COc1ccc(C2=NOC(c3ccccc3)C2)c(OC)c1
InChIKey: ZDEMRQKBGVNXSE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 283.33, ALogP 3.57, HBA 4, HBD 0, PSA 40.05, QED 0.86
Compound (SMILES): COc1ccc(C2CC(c3ccc(OC)cc3OC)=NO2)cc1
InChIKey: COPFXRSZAMNVNM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenylphosphate as substrate after 10 min
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 313.35, ALogP 3.58, HBA 5, HBD 0, PSA 49.28, QED 0.85
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2CCCC)n1Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1
InChIKey: BPICHWHEATXJIM-QJOMJCCJSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 583.68, ALogP 5.28, HBA 6, HBD 1, PSA 104.61, QED 0.19
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(S(=O)(=O)NC(F)(F)F)cc1
InChIKey: ZJFUGXXNBVDURE-UYRXBGFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 527.57, ALogP 3.76, HBA 6, HBD 2, PSA 113.4, QED 0.26
Compound (SMILES): CCCCc1ncc(/C=C2\C(=O)NC(=O)N2CCCC)n1Cc1ccc(C2(C(=O)OC)CCCC2)cc1
InChIKey: JCRZPGGPEZRMQN-HKOYGPOVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 506.65, ALogP 4.95, HBA 6, HBD 1, PSA 93.53, QED 0.26
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(N)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: JUQNWJYDLWIJIH-IMRQLAEWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 543.67, ALogP 5.25, HBA 7, HBD 1, PSA 110.76, QED 0.14
Compound (SMILES): CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccc(-c3ccccc3)cc2)n1Cc1ccc(C(=O)OC)cc1
InChIKey: SRUBXTRGFFHAOS-SNCSUOKWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin 2 type-1 receptor (unknown origin)
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 604.75, ALogP 7.33, HBA 6, HBD 0, PSA 84.74, QED 0.09
Compound (SMILES): CCOC(=O)CN1C(=O)SC(Cc2ccc(OCCBr)cc2)C1=O
InChIKey: ZZERUIWDLBKQOS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at PPARgamma (unknown origin)
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 416.29, ALogP 2.63, HBA 6, HBD 0, PSA 72.91, QED 0.48
Compound (SMILES): CCCc1cc(Oc2ccc(C(C)C)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: XDJYAFLOPHBJRT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 519.66, ALogP 7.43, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: CBZFDXUHVIJIMV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.58, ALogP 6.01, HBA 7, HBD 2, PSA 94.09, QED 0.32
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(Cl)c2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: YWQSEOGSFSYRKZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 546.47, ALogP 7.61, HBA 6, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)c(C)c2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: PYOXONALANISON-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.05, ALogP 7.27, HBA 6, HBD 1, PSA 73.86, QED 0.27
Compound (SMILES): CCCc1cc(Oc2ccc(F)c(C)c2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: ONQVKTJEVCDNKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation activity at Homo sapiens (human) PPARgamma
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 509.6, ALogP 6.75, HBA 6, HBD 1, PSA 73.86, QED 0.29
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccc2occc2c1O
InChIKey: YTJQYEBILMWVDI-XVNBXDOJSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.28, ALogP 3.74, HBA 4, HBD 2, PSA 70.67, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1ccc2occc2c1O
InChIKey: CNNHFUAZMWKEKN-DAFODLJHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.28, ALogP 3.45, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): O=C(/C=C/c1ccccc1)c1cc2ccoc2cc1O
InChIKey: KWHQNOLEBMDRAX-VOTSOKGWSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cc3ccoc3cc2O)cc1OC
InChIKey: QIHACMVQZJWATD-HWKANZROSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 324.33, ALogP 4.05, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc2ccoc2cc1O
InChIKey: PKQAWOGVCQGCGF-SNAWJCMRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)c1cc2ccoc2cc1O
InChIKey: SNMGTTXBAOGJMK-HNQUOIGGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 296.28, ALogP 3.45, HBA 5, HBD 3, PSA 90.9, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3occc3c2O)cc1
InChIKey: WYTHYEAIGVSMRF-XBXARRHUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3occc3c2O)cc1OC
InChIKey: BJRPKUAESAVDDK-ZZXKWVIFSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.33, ALogP 4.05, HBA 5, HBD 1, PSA 68.9, QED 0.57
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc3occc3c2O)c(OC)c1OC
InChIKey: BVZBSAOBSUTTMX-QPJJXVBHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using para-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 5 min prior to substrate addition measured after 5 min by spectrophotometric analysis
Measurement: IC50 = 17320 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.36, ALogP 4.06, HBA 6, HBD 1, PSA 78.13, QED 0.53
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CNCCN(CC)CC
InChIKey: LFISOHASIAJBPL-HBKJEHTGSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 708.9, ALogP 4.41, HBA 12, HBD 2, PSA 135.74, QED 0.05
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CCNC12CC3CC(CC(C3)C1)C2
InChIKey: FSCHJEINFONVEG-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 807.04, ALogP 8.45, HBA 10, HBD 2, PSA 129.26, QED 0.06
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNCCN(CC)CC)c(OCC)c2)ccc1OC(=O)CCNCCN(CC)CC
InChIKey: LCFNFIKGHNSMRJ-HBKJEHTGSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 736.95, ALogP 5.19, HBA 12, HBD 2, PSA 135.74, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3ccc(S(N)(=O)=O)cc3)c(OC)c2)ccc1OC(=O)CNc1ccc(S(N)(=O)=O)cc1
InChIKey: RKYCRDXHBUMNHD-HMMKTVFPSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 792.85, ALogP 3.29, HBA 14, HBD 4, PSA 249.58, QED 0.05
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)C34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: BWSPCDAWUFHBTH-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 692.85, ALogP 8.2, HBA 8, HBD 0, PSA 105.2, QED 0.09
Compound (SMILES): CCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCC)c(OC)c2)cc1OC
InChIKey: JPGSTHKGEJVSML-MXWIWYRXSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 592.73, ALogP 7.71, HBA 8, HBD 0, PSA 105.2, QED 0.05
Compound (SMILES): CCCCCCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCCCC)c(OCC)c2)cc1OCC
InChIKey: AJUNJFNWACNJNF-KSTNYAOJSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 620.78, ALogP 8.49, HBA 8, HBD 0, PSA 105.2, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)ccc1OC(=O)c1cccs1
InChIKey: IFYHTMBEEIMCQI-MKICQXMISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 588.66, ALogP 6.52, HBA 10, HBD 0, PSA 105.2, QED 0.08
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cncc2ccccc12
InChIKey: IWIHHWOGMQWLMU-GXIPDCQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 642.67, ALogP 6.49, HBA 5, HBD 0, PSA 76.57, QED 0.21
Compound (SMILES): C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)CN(C)S(=O)(=O)c1cn(C)cn1
InChIKey: PUBVOKHPVKINPE-ITJXPDJXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 504.72, ALogP 3.17, HBA 6, HBD 0, PSA 81.5, QED 0.41
Compound (SMILES): C/C=C(\C)[C@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)CN(C)S(=O)(=O)c1ccccc1
InChIKey: ATYCZVDOJGEBRK-UQUOKOAISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 399.94 nM (pChEMBL 6.400000095367432)
Descriptors: MW 500.73, ALogP 4.43, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: WUTZHHWRWJONHO-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 631.58, ALogP 5.47, HBA 6, HBD 1, PSA 112.86, QED 0.25
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(=O)Nc1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: JDOXYNLZNOJTOI-JOCHJYFZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 6998.42 nM (pChEMBL 5.159999847412109)
Descriptors: MW 631.58, ALogP 6.07, HBA 6, HBD 1, PSA 112.86, QED 0.23
Compound (SMILES): c1ccc2c(c1)SCCc1c-2n(CCCCCCN2CCCCC2)c2ccccc12
InChIKey: WXHMGIPWTRAKMK-UHFFFAOYSA-N
Target: DNA ligase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNV1
Assay: Inhibition of Mycobacterium tuberculosis LigA
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 418.65, ALogP 7, HBA 3, HBD 0, PSA 8.17, QED 0.38
Compound (SMILES): CCOC(=O)CC(NC(=S)NC(=O)c1ccccc1)C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1
InChIKey: PGZAEDVIVLBVDR-CTMUIMBSSA-N
Target: DNA ligase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNV1
Assay: Inhibition of Mycobacterium tuberculosis LigA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 528.63, ALogP 3.07, HBA 8, HBD 2, PSA 104.35, QED 0.38
Compound (SMILES): CC1(C)O[C@H]2OC([C@H](CCO)NCCCN[C@H](CCO)C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
InChIKey: RLYNPLTZKFBVAA-PAQZJXDBSA-N
Target: DNA ligase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNV1
Assay: Inhibition of Mycobacterium tuberculosis LigA
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 686.84, ALogP 2.98, HBA 12, HBD 4, PSA 138.36, QED 0.17
Compound (SMILES): CCN(CC)CCCC(C)Nc1ccnc2c1C=CC(Cl)C2
InChIKey: DOKBRYYUZODGMK-UHFFFAOYSA-N
Target: DNA ligase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNV1
Assay: Inhibition of Mycobacterium tuberculosis LigA
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 321.9, ALogP 4.18, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCOC(=O)CC(C1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OCc1ccccc1)N(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1
InChIKey: GYBYBJSCUCTPDL-WXVDCZAISA-N
Target: DNA ligase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNV1
Assay: Inhibition of Mycobacterium tuberculosis LigA
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 609.12, ALogP 6.16, HBA 7, HBD 1, PSA 95.56, QED 0.26
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3cccs3)c(OCC)c2)ccc1OC(=O)c1cccs1
InChIKey: OUSSCMZONPSGLV-UTLPMFLDSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 616.71, ALogP 7.3, HBA 10, HBD 0, PSA 105.2, QED 0.06
Compound (SMILES): CCN(CC)CCNCC(=O)Oc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(CC)CC)c(OC)c2)cc1OC
InChIKey: JGGKKHBCUKNJHM-JOBJLJCHSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 680.84, ALogP 3.63, HBA 12, HBD 2, PSA 135.74, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CCNC12CC3CC(CC(C3)C1)C2
InChIKey: KBUQBEMVFXNYAX-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 778.99, ALogP 7.67, HBA 10, HBD 2, PSA 129.26, QED 0.07
Compound (SMILES): COc1ccc2nc(NCCC(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)CCNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1
InChIKey: DTLAZNNEIXEKKD-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 836.95, ALogP 8.01, HBA 16, HBD 2, PSA 173.5, QED 0.03
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CCNc1nnc(C)s1
InChIKey: UMSNGIUDAMRKEN-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 706.8, ALogP 5.09, HBA 16, HBD 2, PSA 180.82, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCNCCCl)c(OC)c2)ccc1OC(=O)CCNCCCl
InChIKey: CXYVUOWMCWYVEN-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 635.54, ALogP 4.21, HBA 10, HBD 2, PSA 129.26, QED 0.05
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OCC)c2)ccc1OC(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: LGPIUKFHYMZWJT-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 778.99, ALogP 7.67, HBA 10, HBD 2, PSA 129.26, QED 0.07
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nc4ccc(OC)cc4s3)c(OCC)c2)ccc1OC(=O)CNc1nc2ccc(OC)cc2s1
InChIKey: UZQUMGCJPDWZDM-MKICQXMISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 836.95, ALogP 8.01, HBA 16, HBD 2, PSA 173.5, QED 0.03
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OCC)c2)ccc1OC(=O)CNc1nnc(C)s1
InChIKey: NXPLBKPAPDBDJQ-MKICQXMISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 706.8, ALogP 5.09, HBA 16, HBD 2, PSA 180.82, QED 0.06
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCCl)c(OCC)c2)ccc1OC(=O)CNCCCl
InChIKey: VDAWBUIJAGSSOB-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 635.54, ALogP 4.21, HBA 10, HBD 2, PSA 129.26, QED 0.05
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CN(CCCl)CCCl)c(OCC)c2)ccc1OC(=O)CN(CCCl)CCCl
InChIKey: ASCGCVVOTLWCMF-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 760.54, ALogP 6.11, HBA 10, HBD 0, PSA 111.68, QED 0.04
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(C)C)c(OCC)c2)ccc1OC(=O)CNCCN(C)C
InChIKey: KUGOKHOYDLKAGO-UTLPMFLDSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 652.79, ALogP 2.85, HBA 12, HBD 2, PSA 135.74, QED 0.06
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O
InChIKey: WFBJOIOFNYPMJI-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.44, ALogP 4.15, HBA 6, HBD 2, PSA 93.06, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCl)c(OC)c2)ccc1OC(=O)CCl
InChIKey: YVHQRPMIUVALCP-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.35, ALogP 4.25, HBA 8, HBD 0, PSA 105.2, QED 0.13
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCl)c(OCC)c2)ccc1OC(=O)CCl
InChIKey: CAJJDBFUDHWMOK-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 549.4, ALogP 5.03, HBA 8, HBD 0, PSA 105.2, QED 0.11
Compound (SMILES): CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CCCl)c(OCC)c2)ccc1OC(=O)CCCl
InChIKey: ZJWVTUKFWUMRFK-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 577.46, ALogP 5.81, HBA 8, HBD 0, PSA 105.2, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNC34CC5CC(CC(C5)C3)C4)c(OC)c2)ccc1OC(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: JWNPJLWRAGJJQH-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 750.93, ALogP 6.89, HBA 10, HBD 2, PSA 129.26, QED 0.08
Compound (SMILES): COc1ccc2nc(NCC(=O)Oc3ccc(/C=C/C(=O)CC(=O)/C=C/c4ccc(OC(=O)CNc5nc6ccc(OC)cc6s5)c(OC)c4)cc3OC)sc2c1
InChIKey: FNVJHNALAZYLRT-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 808.89, ALogP 7.23, HBA 16, HBD 2, PSA 173.5, QED 0.04
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNc3nnc(C)s3)c(OC)c2)ccc1OC(=O)CNc1nnc(C)s1
InChIKey: PMUXIRFTDRXYGW-NXZHAISVSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 678.75, ALogP 4.31, HBA 16, HBD 2, PSA 180.82, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCCl)c(OC)c2)ccc1OC(=O)CNCCCl
InChIKey: VGKYSYAIHJPKFU-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 607.49, ALogP 3.43, HBA 10, HBD 2, PSA 129.26, QED 0.06
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CN(CCCl)CCCl)c(OC)c2)ccc1OC(=O)CN(CCCl)CCCl
InChIKey: UNDHDKCATDZAPE-FCXRPNKRSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 732.48, ALogP 5.33, HBA 10, HBD 0, PSA 111.68, QED 0.05
Compound (SMILES): COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)CNCCN(C)C)c(OC)c2)ccc1OC(=O)CNCCN(C)C
InChIKey: ARJUOKHVWOSRRE-MKICQXMISA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of Homo sapiens (human) topoisomerase 2 assessed as decatenation of KDNA by agarose gel electrophoresis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 624.74, ALogP 2.07, HBA 12, HBD 2, PSA 135.74, QED 0.07
Compound (SMILES): O=C(CCN1CCCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCCC3)cc1C2=O
InChIKey: WUHDUUAXBKARPP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against Telomerase evaluated by TRAP Assay studies.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 544.7, ALogP 4.87, HBA 6, HBD 2, PSA 98.82, QED 0.42
Compound (SMILES): C[n+]1cccc2cc(Nc3nc(N)nc(Nc4ccc5c(ccc[n+]5C)c4)n3)ccc21
InChIKey: ULWQHGARHKFHHF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 410.49, ALogP 2.9, HBA 6, HBD 3, PSA 96.51, QED 0.39
Compound (SMILES): CSc1nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)nc(Nc2ccc3nc(C)cc(N(C)C)c3c2)n1
InChIKey: FDRXMTCRANOCGZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin)
Measurement: IC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 525.69, ALogP 5.93, HBA 10, HBD 2, PSA 94.99, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: QLEBWGUVVZDUGF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 622.77, ALogP 5.98, HBA 7, HBD 2, PSA 113.81, QED 0.12
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: GFIUJLFGLPTWNW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 622.77, ALogP 5.93, HBA 7, HBD 1, PSA 105.02, QED 0.17
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C#N)cc1
InChIKey: HVEQMUMABXKDTO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 588.75, ALogP 5.55, HBA 6, HBD 2, PSA 94.46, QED 0.25
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(OC)cc1
InChIKey: HDPWKYAOGUUHKO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 593.77, ALogP 5.69, HBA 6, HBD 2, PSA 79.9, QED 0.23
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2cccc(Oc3ccccc3)c2)C1=O
InChIKey: OQODMGVZUIJSIJ-LFIBNONCSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.4, ALogP 3.69, HBA 6, HBD 0, PSA 72.91, QED 0.59
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: ZXXVENFPNGUFKS-XNTDXEJSSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 339.37, ALogP 3.47, HBA 4, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc3ccccc23)C1=O
InChIKey: XSSADKPLSGFAEH-MDWZMJQESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6180.16 nM (pChEMBL 5.210000038146973)
Descriptors: MW 313.33, ALogP 2.96, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C1NC(=O)/C(=C\c2cccc(O)c2)S1
InChIKey: IKLKVFXCODJJRX-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 221.24, ALogP 1.72, HBA 4, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc(O)c2)C1=O
InChIKey: QNAPHRSOOOFUQV-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 279.27, ALogP 1.51, HBA 5, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: MQXAKQCBYIQNQF-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 39084.09 nM (pChEMBL 4.409999847412109)
Descriptors: MW 293.3, ALogP 1.6, HBA 6, HBD 1, PSA 83.91, QED 0.67
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: LDSAGOKBOKCGGG-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 279.27, ALogP 1.51, HBA 5, HBD 2, PSA 94.91, QED 0.81
Compound (SMILES): O=C(O)/C=C/CN1C(=O)S/C(=C/c2ccc(O)cc2)C1=O
InChIKey: ZIPYNFLCSAMPBV-ZSZCRNLOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 1191.24 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.31, ALogP 2.07, HBA 5, HBD 2, PSA 94.91, QED 0.83
Compound (SMILES): Nc1cccc(/C=C2/SC(=O)NC2=O)c1
InChIKey: ZWAIOPUKCAXPQM-VMPITWQZSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 6137.62 nM (pChEMBL 5.210000038146973)
Descriptors: MW 220.25, ALogP 1.59, HBA 4, HBD 2, PSA 72.19, QED 0.56
Compound (SMILES): COC(=O)CN1C(=O)S/C(=C/c2cccc(N)c2)C1=O
InChIKey: FZQXMGHTFOKTDP-UXBLZVDNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 1321.3 nM (pChEMBL 5.880000114440918)
Descriptors: MW 292.32, ALogP 1.48, HBA 6, HBD 1, PSA 89.7, QED 0.52
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2)C1=O
InChIKey: DEZJLIXJXQEJDP-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 130.02 nM (pChEMBL 6.889999866485596)
Descriptors: MW 308.27, ALogP 1.72, HBA 6, HBD 1, PSA 117.82, QED 0.51
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O
InChIKey: GGSDCOASHFUHDF-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin)
Measurement: IC50 = 820.35 nM (pChEMBL 6.090000152587891)
Descriptors: MW 308.27, ALogP 1.72, HBA 6, HBD 1, PSA 117.82, QED 0.51
Compound (SMILES): COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCN(C)C(=O)CCCCC1CCCCC1
InChIKey: VUAKRNYHDHDPFP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 504.65, ALogP 4.35, HBA 7, HBD 1, PSA 102.01, QED 0.33
Compound (SMILES): CCCc1nc2c(C)cc(Br)cc2n1CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)OC
InChIKey: OQMNGYMSUWNTIE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 560.47, ALogP 4.82, HBA 8, HBD 1, PSA 99.52, QED 0.37
Compound (SMILES): COC(=O)c1cc(CC2SC(=O)NC2=O)ccc1OCCn1c(CCCCC2CCCCC2)nc2ccccc21
InChIKey: UWFGMVFEGMUFHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 563.72, ALogP 6.09, HBA 8, HBD 1, PSA 99.52, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(-c3ccccc3)cc2n1CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)OC
InChIKey: MARBDPRGPCDNDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 5.72, HBA 8, HBD 1, PSA 99.52, QED 0.25
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)OC
InChIKey: UGCQXMLNDCDBGG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.72, ALogP 5.61, HBA 10, HBD 1, PSA 117.34, QED 0.2
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cn2cnc3ccc(-c4nc5ccccc5n4C)cc32)cc1
InChIKey: KBACXIFPXVZKIX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 6.09, HBA 6, HBD 0, PSA 61.94, QED 0.28
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cn3cnc4ccc(-c5nc6ccccc6n5C)cc43)cc2)cc1
InChIKey: PTNUFXQJJJFGPY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.55, ALogP 6.09, HBA 6, HBD 0, PSA 61.94, QED 0.28
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cn3c(C)nc4ccc(-c5nc6ccccc6n5C)cc43)cc2)c(C(=O)OC)c1
InChIKey: JMQAFQQADGBTEL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 544.61, ALogP 6.19, HBA 8, HBD 0, PSA 88.24, QED 0.23
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cn2c(C)nc3ccc(-c4nc5ccccc5n4C)cc32)cc1
InChIKey: QERHVVWLZALDLN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 6.4, HBA 6, HBD 0, PSA 61.94, QED 0.26
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cn3c(C)nc4ccc(-c5nc6ccccc6n5C)cc43)cc2)cc1
InChIKey: CXBBAULOELQRLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 486.58, ALogP 6.4, HBA 6, HBD 0, PSA 61.94, QED 0.26
Compound (SMILES): Cn1c(-c2ccc3ncn(Cc4ccc(-c5ccccc5)cc4)c3c2)nc2ccccc21
InChIKey: NGACEHLABIFECX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.31, HBA 4, HBD 0, PSA 35.64, QED 0.34
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cn2cnc3ccccc32)cc1
InChIKey: YKAJCIQVKOENDW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 4.54, HBA 4, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): COC(=O)c1ccccc1-c1ccc(Cn2cnc3c(C)cccc32)cc1
InChIKey: YHFWQYWPYOWACR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.43, ALogP 4.85, HBA 4, HBD 0, PSA 44.12, QED 0.49
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)OC)cc2C(=O)OC)cc1
InChIKey: RTPQEXFSFBAYHB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 586.69, ALogP 7.14, HBA 8, HBD 0, PSA 88.24, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccc(C(=O)O)cc2C(=O)O)cc1
InChIKey: FXAQPYPJFQRSMT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 558.64, ALogP 6.96, HBA 6, HBD 2, PSA 110.24, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2ccc(Cn3cnc4ccc(-c5nc6ccccc6n5C)cc43)cc2)c(C(=O)OC)c1
InChIKey: AUVLITWAMHZBGL-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 530.58, ALogP 5.88, HBA 8, HBD 0, PSA 88.24, QED 0.25
Compound (SMILES): CN(C)CCCNc1nc2ccccc2c2[nH]c3c4cc([N+](=O)[O-])ccc4ccc3c12
InChIKey: VENNTGMAZAZSJZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Tested for inhibitory activity against Telomerase in telomerase repeat amplification protocol (TRAP) assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.48, ALogP 5.29, HBA 5, HBD 2, PSA 87.09, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(Cl)cc1
InChIKey: LTZLIPPPJDGWCO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 598.19, ALogP 6.34, HBA 5, HBD 2, PSA 70.67, QED 0.22
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: OBISJMILURQNPB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 0.2291 nM (pChEMBL 9.640000343322754)
Descriptors: MW 532.64, ALogP 4.39, HBA 7, HBD 2, PSA 113.81, QED 0.21
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCC#N)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: BIKZTBMUBLPFDS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 629.71, ALogP 4, HBA 10, HBD 2, PSA 163.9, QED 0.15
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: WJKPARWZIFRSFI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 590.68, ALogP 3.72, HBA 9, HBD 2, PSA 140.11, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: UAYSNOPJKNCJLB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 604.7, ALogP 4.11, HBA 9, HBD 2, PSA 140.11, QED 0.17
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: CDNYTLWZUIHITF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 620.7, ALogP 3.08, HBA 10, HBD 3, PSA 160.34, QED 0.14
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc(C)cc1
InChIKey: KIYGHDGSPYFSTP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 577.77, ALogP 5.99, HBA 5, HBD 2, PSA 70.67, QED 0.24
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2c(c1)OCO2
InChIKey: RRQLLDOTYWTHRZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor
Measurement: Ki = 1.122 nM (pChEMBL 8.949999809265137)
Descriptors: MW 607.75, ALogP 5.41, HBA 7, HBD 2, PSA 89.13, QED 0.25