lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCNC1
InChIKey: NFEQUCGNNCYRCD-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): OCC[C@]1(c2cc3ccccc3o2)CCCNC1
InChIKey: QLSUBNPMUSWHLS-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 245.32, ALogP 2.44, HBA 3, HBD 2, PSA 45.4, QED 0.87
Compound (SMILES): OCC[C@@]1(c2cc3ccccc3o2)CCCNC1
InChIKey: QLSUBNPMUSWHLS-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 245.32, ALogP 2.44, HBA 3, HBD 2, PSA 45.4, QED 0.87
Compound (SMILES): CN1CC=CCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-NSHDSACASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CC=CC[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: NTSBDQLGAZMMFC-LLVKDONJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 256.18, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): Clc1ccc([C@@H]2CC=CCNC2)cc1Cl
InChIKey: PMLBVCPRUZMORG-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 242.15, ALogP 3.63, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C1=CCC(c2ccc3ccccc3c2)CNC1
InChIKey: APQGMQHBIOJWDO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 223.32, ALogP 3.47, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): Cc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: YSGVIJFMBOEZJZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by electrophysiological assay
Measurement: IC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c1cccc3C(F)(F)F)C2=O
InChIKey: QORLNLSUQZXAHB-SQFISAMPSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-fused DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis in presence of [gamma-33P]-ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.3, ALogP 3.46, HBA 5, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3=O)cc1S(=O)(=O)C(F)(F)F
InChIKey: DFZMGDUTZZMZJF-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 960.54, ALogP 8.22, HBA 11, HBD 2, PSA 144.91, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(Cl)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: YFPNPFXDGIEWEL-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 963.01, ALogP 9.09, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nc(C(F)(F)F)nc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: GEYWUOQZYZEPCE-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 996.57, ALogP 9.46, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnn23)cc1[N+](=O)[O-]
InChIKey: YDPYFEODKAREKS-JGCGQSQUSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 827.44, ALogP 7, HBA 13, HBD 2, PSA 154.14, QED 0.06
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-]
InChIKey: IXACTXFUQMBZJI-MGBGTMOVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 874.51, ALogP 7.19, HBA 11, HBD 2, PSA 157.56, QED 0.06
Compound (SMILES): c1cc2c(ncc3cnc(C4CCCCC4)n32)[nH]1
InChIKey: YWPZNZDBYDEVCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3[nH]nc(C4CCCCC4)c32)[nH]1
InChIKey: NQKQBQVEFPTHFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 240.31, ALogP 3.49, HBA 2, HBD 2, PSA 57.36, QED 0.68
Compound (SMILES): Cn1nc(C2CCCCC2)c2c3cc[nH]c3ncc21
InChIKey: ITJOPOBKLBQUJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 254.34, ALogP 3.5, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c(ncc3onc(C4CCCCC4)c32)[nH]1
InChIKey: MNRAJFUSWSJXCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 241.29, ALogP 3.75, HBA 3, HBD 1, PSA 54.71, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncn(C4CCCCC4)c32)[nH]1
InChIKey: VKHAJXJHGMVFFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 240.31, ALogP 3.42, HBA 3, HBD 1, PSA 46.5, QED 0.71
Compound (SMILES): FC(F)(F)c1nc2cnc3[nH]ccc3c2n1C1CCCCC1
InChIKey: DAEHEXHIXLMIJT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 308.31, ALogP 4.44, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): c1cc2c3c(cnc2[nH]1)CCCN3C1CCCCC1
InChIKey: FIOJSASVXZIWJI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1000 uM ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 255.36, ALogP 3.65, HBA 2, HBD 1, PSA 31.92, QED 0.84
Compound (SMILES): c1cc2c(ncc3nnc(C4CCCCC4)n32)[nH]1
InChIKey: ZVJRUPARGURZPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 241.3, ALogP 2.65, HBA 4, HBD 1, PSA 58.87, QED 0.71
Compound (SMILES): c1cc2c(ncc3ncc(C4CCCCC4)n32)[nH]1
InChIKey: DRLXSJUOTKNTDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 in human TF1 cells assessed as inhibition of IL6-dependent STAT3 phosphorylation
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 240.31, ALogP 3.26, HBA 3, HBD 1, PSA 45.98, QED 0.71
Compound (SMILES): c1cc2c(ncc3ccc(C4CCCCC4)n32)[nH]1
InChIKey: BCJVFDDJSOEKKQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 1, PSA 33.09, QED 0.69
Compound (SMILES): CCc1nc2ccn(Cc3cccnc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: VAKAMIMEKPQCGO-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): CCc1nc2ccn(Cc3ccncc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: NGGYCBZCFBEEKM-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 514.59, ALogP 4.59, HBA 8, HBD 1, PSA 107.17, QED 0.35
Compound (SMILES): CCc1nc2ccn(Cc3c(C)noc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: KVZLMWOIAUCUCF-SANMLTNESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 532.61, ALogP 4.8, HBA 9, HBD 1, PSA 120.31, QED 0.33
Compound (SMILES): CCc1nc2c(C)cn(Cc3ccccc3C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HMHFJSKWETWSSD-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 541.66, ALogP 5.81, HBA 7, HBD 1, PSA 94.28, QED 0.29
Compound (SMILES): CCc1nc2c(C)cn(Cc3ccccc3C#N)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: RAUNYZMCEZPALE-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 552.64, ALogP 5.37, HBA 8, HBD 1, PSA 118.07, QED 0.3
Compound (SMILES): CCc1nc2cc[nH]c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: IHAFCRASQNQUNB-FQEVSTJZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 423.48, ALogP 3.67, HBA 6, HBD 2, PSA 105.14, QED 0.46
Compound (SMILES): NS(=O)(=O)OC[C@@H]1C[C@@H](N2CCc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O
InChIKey: AQGFWBQRVLPCIX-QXGSTGNESA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.55, ALogP 1.3, HBA 8, HBD 3, PSA 130.67, QED 0.61
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
InChIKey: KNOJWNDGCRZBBA-UHFFFAOYSA-N
Target: NEDD8-activating enzyme E1 regulatory subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin)-catalyzed transthiolation of NEDD8 from NAE to Ubc12
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CNC[C@@H](C(=O)NCC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: TUYPQRDSHLXMFM-BJKOFHAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.63, ALogP 3.2, HBA 4, HBD 3, PSA 87.3, QED 0.47
Compound (SMILES): COCCCCC1(CNC(=O)[C@@H]2CNC[C@H](NS(=O)(=O)c3ccc(C)cc3)C2)c2ccccc2Oc2ccccc21
InChIKey: LBPUIWQYAGTBDC-LOSJGSFVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using fluorescence-quenched (RE(EDANS)IHPFHLVIHTK(Dabcyl)R as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 577.75, ALogP 4.28, HBA 6, HBD 3, PSA 105.76, QED 0.29
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4[nH]ccc4c3)csc12
InChIKey: WONXSEZUQLLYER-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.42, ALogP 3.84, HBA 5, HBD 1, PSA 58.47, QED 0.6
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccsc3)csc12
InChIKey: XZIVLUFPVGKXDG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.41, ALogP 3.42, HBA 6, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccoc3)csc12
InChIKey: RCIQMQLPXYGLSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12
InChIKey: BYTKNUOMWLJVNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.41, ALogP 3.13, HBA 7, HBD 0, PSA 61.14, QED 0.69
Compound (SMILES): COc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: SJODIWVWFMSSKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 7894 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(Cc3ccccc3)csc12
InChIKey: HCBZPSZXQMBMGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 327.4, ALogP 3.28, HBA 5, HBD 0, PSA 42.68, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: JCAFTHWXIMLKCH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.39, ALogP 3.23, HBA 6, HBD 0, PSA 66.47, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)cc3)csc12
InChIKey: VRURTXZDUITNOO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 3732 nM (pChEMBL 5.429999828338623)
Descriptors: MW 347.82, ALogP 4.01, HBA 5, HBD 0, PSA 42.68, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(Cl)c(Cl)c3)csc12
InChIKey: YVQLSFXHVIBRPR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 382.27, ALogP 4.66, HBA 5, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc(C(F)(F)F)cc3)csc12
InChIKey: XXXMPBRVPSWHPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 381.38, ALogP 4.38, HBA 5, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): COc1ccc(C#Cc2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: XPPQLDUGFNPZRX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.43, ALogP 3.1, HBA 6, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: AUQXOFKLVKXEHS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 370.43, ALogP 3.32, HBA 6, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)csc12
InChIKey: ROWRIIZUTZDVNX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 313.38, ALogP 3.36, HBA 5, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3cccnc3)csc12
InChIKey: YXMNFKUPHVFMQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccncc3)csc12
InChIKey: HYKCYSVGZDUVBK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 314.37, ALogP 2.75, HBA 6, HBD 0, PSA 55.57, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccco3)csc12
InChIKey: CEMJYSVZCVGFJB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.34, ALogP 2.95, HBA 6, HBD 0, PSA 55.82, QED 0.73
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: PCLZLYDTFKLLNN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 481 nM (pChEMBL 6.320000171661377)
Descriptors: MW 357.39, ALogP 3.09, HBA 7, HBD 0, PSA 61.14, QED 0.7
Compound (SMILES): COc1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: YNZCUWZEDDYUTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 343.4, ALogP 3.37, HBA 6, HBD 0, PSA 51.91, QED 0.73
Compound (SMILES): CN(C)c1ccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)cc1
InChIKey: FBZYFCZRLIJXDQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 356.45, ALogP 3.42, HBA 6, HBD 0, PSA 45.92, QED 0.72
Compound (SMILES): O=c1cc(N2CCOCC2)oc2ccsc12
InChIKey: LIBJJNRSJVFRNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.28, ALogP 1.69, HBA 5, HBD 0, PSA 42.68, QED 0.76
Compound (SMILES): Nc1cccc(-c2csc3c(=O)cc(N4CCOCC4)oc23)c1
InChIKey: JMTOJRFMAPIYKE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 9807 nM (pChEMBL 5.010000228881836)
Descriptors: MW 328.39, ALogP 2.94, HBA 6, HBD 1, PSA 68.7, QED 0.73
Compound (SMILES): CN(C)C/C=C/C(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIKey: FXXJFJZPESCIJK-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R mutant expressed in Sf9 cells using [gamma32P]-ATP after 10 mins by scintillation counting
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 558.99, ALogP 5.87, HBA 7, HBD 2, PSA 84.31, QED 0.24
Compound (SMILES): O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1
InChIKey: WDGCQQKABPWBPZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R mutant expressed in Sf9 cells using [gamma32P]-ATP after 10 mins by scintillation counting
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 565.07, ALogP 6.08, HBA 8, HBD 4, PSA 122.56, QED 0.16
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GYJYVOBJXXETSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.41, ALogP 3.5, HBA 6, HBD 1, PSA 62.89, QED 0.72
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3)nc2c1Cc1cccc2ccccc12
InChIKey: CNJZWEISIUGWDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.44, ALogP 3.32, HBA 6, HBD 1, PSA 62.89, QED 0.6
Compound (SMILES): Cc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PAIQLYMIBJFUEX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 405.42, ALogP 4.56, HBA 5, HBD 1, PSA 59.65, QED 0.69
Compound (SMILES): Cc1nn2c(O)cc(N3CCOCC3=O)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: PNJGSEHOZNJHSW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 420.39, ALogP 3.02, HBA 6, HBD 1, PSA 79.96, QED 0.7
Compound (SMILES): Cc1nn2c(O)cc(N3CCOC(C)C3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VZSYJSAWWUGRMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 420.44, ALogP 3.89, HBA 6, HBD 1, PSA 62.89, QED 0.7
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: PIKZGRFUDYEWQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.38, ALogP 3.19, HBA 6, HBD 1, PSA 62.89, QED 0.74
Compound (SMILES): Cc1c(Cc2cnn3c(O)cc(-c4ccncc4)nc23)cccc1C(F)(F)F
InChIKey: SMLGFRBFJIQCQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.36, ALogP 4.41, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): CCc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CIPIRSWYLQEXLK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 399.28, ALogP 4.96, HBA 5, HBD 1, PSA 63.31, QED 0.53
Compound (SMILES): CCc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: UDEMXGUBEANNCX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 406.31, ALogP 4.79, HBA 5, HBD 1, PSA 59.65, QED 0.68
Compound (SMILES): Oc1cc(N2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: FOOGAHCTIZBPQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 447.24, ALogP 4.19, HBA 6, HBD 1, PSA 62.89, QED 0.65
Compound (SMILES): Oc1cc(-c2ccncc2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XAZBBVIGUHFRNT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 439.22, ALogP 5.41, HBA 5, HBD 1, PSA 63.31, QED 0.46
Compound (SMILES): Oc1cc(C2CCOCC2)nc2c(Cc3cccc(Cl)c3Cl)c(C(F)(F)F)nn12
InChIKey: XRRVKXNLNMOJHB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.26, ALogP 5.25, HBA 5, HBD 1, PSA 59.65, QED 0.6
Compound (SMILES): COc1nn2c(O)cc(-c3ccncc3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: YSMSSJBFBPYZSK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN-null MDA-MB-468 cells assessed as reduction of AKT phosphorylation at Ser 473 in presence of serum
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.25, ALogP 4.4, HBA 6, HBD 1, PSA 72.54, QED 0.55
Compound (SMILES): Nc1nn2c(O)cc(C3CCOCC3)nc2c1Cc1cccc(Cl)c1Cl
InChIKey: CSRHZFVAVRTASU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 393.27, ALogP 3.81, HBA 6, HBD 2, PSA 85.67, QED 0.71
Compound (SMILES): COc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)cnn12
InChIKey: OSIHFQILFOMCSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 406.41, ALogP 3.49, HBA 6, HBD 0, PSA 51.89, QED 0.66
Compound (SMILES): Cc1c(Cc2cnn3c(Cl)cc(N4CCOCC4)nc23)cccc1C(F)(F)F
InChIKey: DROXDHRFPNDVLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.83, ALogP 4.14, HBA 5, HBD 0, PSA 42.66, QED 0.61
Compound (SMILES): Cc1nn2ccc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: AQHVGCSFPGBOQG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 389.42, ALogP 4.85, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cc1nn2c(C(=O)O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: WKIXYWMHCOJATQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 434.42, ALogP 3.49, HBA 6, HBD 1, PSA 79.96, QED 0.68
Compound (SMILES): Cc1nn2c(C(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: MPKBKADDZUNUKC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 433.43, ALogP 2.89, HBA 6, HBD 1, PSA 85.75, QED 0.68
Compound (SMILES): Cc1nn2c(C#N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: IBNHLBSWSSMZHR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 415.42, ALogP 3.66, HBA 6, HBD 0, PSA 66.45, QED 0.65
Compound (SMILES): Cc1nn2c(N)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: GROIZZBAISYQPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 405.42, ALogP 3.37, HBA 6, HBD 1, PSA 68.68, QED 0.72
Compound (SMILES): CNc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: HZDWRZJENARUGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.45, ALogP 3.83, HBA 6, HBD 1, PSA 54.69, QED 0.7
Compound (SMILES): Cc1nn2c(NO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: RGRGFOKXCYDEAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.44, ALogP 4.65, HBA 6, HBD 2, PSA 71.68, QED 0.6
Compound (SMILES): Cc1nn2c(NCCO)cc(C3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: YLMHYWAUKMJLBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 448.49, ALogP 4.25, HBA 6, HBD 2, PSA 71.68, QED 0.59
Compound (SMILES): CC(=O)Nc1cc(N2CCOCC2)nc2c(Cc3cccc(C(F)(F)F)c3C)c(C)nn12
InChIKey: XUHURDPMQZDEOC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.46, ALogP 3.75, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): Cc1nn2c(NC(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C
InChIKey: VIEGYIWZNHQHQH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta human in PTEN wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 448.45, ALogP 3.28, HBA 6, HBD 2, PSA 97.78, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NC(=O)c1ccc(N2CCCC2)nc1
InChIKey: ILBQNLXITFCWDX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.61, ALogP 5.13, HBA 5, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1C(=O)Nc1ccc(N2CCCC2)nc1
InChIKey: GIYSHHNGMCOGPI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 493.61, ALogP 5.13, HBA 5, HBD 1, PSA 89.33, QED 0.53
Compound (SMILES): COCCN(C)c1cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2cn1
InChIKey: GGKBAEBXMLYHNN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 522.65, ALogP 5.22, HBA 6, HBD 1, PSA 98.14, QED 0.36
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: RQFGSMJAYHTSOT-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of FASN in human HeLa cells assessed as reduction of de novo synthesis of palmitate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 504.64, ALogP 5.73, HBA 5, HBD 1, PSA 88.91, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCC3)ncc2[nH]1
InChIKey: ZQWHAXATAXETST-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.58, ALogP 5.03, HBA 5, HBD 1, PSA 88.91, QED 0.45
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(S(C)(=O)=O)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: POKZTVXFAGESFV-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 513.62, ALogP 4.54, HBA 6, HBD 1, PSA 119.81, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(S(C)(=O)=O)cnc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: OCAQKOSEBQHVIO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 513.62, ALogP 4.54, HBA 6, HBD 1, PSA 119.81, QED 0.43
Compound (SMILES): Cc1cc(C)c(-c2nc3nc(N4CCC4)ccc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: DJIVQMKWCXHKBI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.61, ALogP 5.34, HBA 5, HBD 1, PSA 88.91, QED 0.42
Compound (SMILES): Cc1cc(C)c(-c2nc3ccnc(N4CCC4)c3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: HMWFGDOEQQBZFP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 490.61, ALogP 5.34, HBA 5, HBD 1, PSA 88.91, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CC(O)C3)ncc2[nH]1
InChIKey: QSWWKRBOCUUOTP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.58, ALogP 4.01, HBA 6, HBD 2, PSA 109.14, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCN(C)CC3)ncc2[nH]1
InChIKey: FKIWVNDNCVARLD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 519.65, ALogP 4.58, HBA 6, HBD 1, PSA 92.15, QED 0.42
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: ZQALFTKLHBJFCJ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 533.68, ALogP 4.89, HBA 6, HBD 1, PSA 92.15, QED 0.4
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCNCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: XXSXHAXCDDVVBR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 519.65, ALogP 4.54, HBA 6, HBD 2, PSA 100.94, QED 0.41
Compound (SMILES): Cc1cc(C)c(-c2nc3cc(N4CCOCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: NCSMVBYNOIDOIW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 520.64, ALogP 4.97, HBA 6, HBD 1, PSA 98.14, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2cc(N3CCCC3)ncc2[nH]1
InChIKey: RUUONBUDIHHUFB-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): N#Cc1ccc(C2CCN(C(=O)c3cccc(-c4nc5cc(N6CCCC6)ncc5[nH]4)c3)CC2)cc1
InChIKey: GUCACUBJEZUIJZ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.58, ALogP 5.12, HBA 5, HBD 1, PSA 88.91, QED 0.44
Compound (SMILES): Cc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc(-c2nc3cc(N4CCCC4)ncc3[nH]2)c1
InChIKey: XTKMLENDKLHSBR-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1ccc(-c2nc3cc(N4CCCC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIKey: HWQONTIWVVHWEW-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1c(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cccc1-c1nc2cc(N3CCCC3)ncc2[nH]1
InChIKey: WTAKMNNJNRIVIG-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.61, ALogP 5.43, HBA 5, HBD 1, PSA 88.91, QED 0.41
Compound (SMILES): Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2ccncc2[nH]1
InChIKey: NXPUZKXABBXKFP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 421.5, ALogP 4.82, HBA 4, HBD 1, PSA 85.67, QED 0.51
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N
InChIKey: QJSRSFRNYWWAQQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.95, ALogP 4.66, HBA 8, HBD 1, PSA 109.9, QED 0.44
Compound (SMILES): CCc1nc2ccn(Cc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: QAYQVTMHUMLSNG-MHZLTWQESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 513.61, ALogP 5.19, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): CCc1nc2ccn(CC(=O)N(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: HHBHBSKAIYFQLC-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 508.59, ALogP 3.23, HBA 8, HBD 1, PSA 114.59, QED 0.38
Compound (SMILES): CCc1nc2ccn(CC(=O)OCc3ccccc3)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: KTJFAFPWSZEFRR-NDEPHWFRSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.64, ALogP 4.89, HBA 9, HBD 1, PSA 120.58, QED 0.26
Compound (SMILES): CCc1nc2ccn(CC(=O)O)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: CSGHOMXVYIMAHV-NRFANRHFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 481.52, ALogP 3.23, HBA 8, HBD 2, PSA 131.58, QED 0.38
Compound (SMILES): CCc1nc2ccn(CC(C)C)c(=O)c2n1[C@H]1CCc2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: BRVNNIGOENBZSY-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Tyr4-Sar1,Ile8-Angiotensin II from human Angiotensin 1 receptor after
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 479.59, ALogP 4.8, HBA 7, HBD 1, PSA 94.28, QED 0.38