lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c(Br)cccc31)N2
InChIKey: NYTOIQMFKVKANY-SQFISAMPSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: IDNCAECPRUAUFO-SQFISAMPSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
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): N#Cc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3c1cccc3C(F)(F)F)N2
InChIKey: KFSROFNHUIHUCE-SQFISAMPSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.28, ALogP 3.55, HBA 4, HBD 2, PSA 81.99, QED 0.71
Compound (SMILES): O=C1Nc2c(cccc2C(F)(F)F)/C1=C1/Nc2ccc(-c3nnn[nH]3)cc2C1=O
InChIKey: HNZZDUIPCICNLK-OWBHPGMISA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.3, ALogP 2.86, HBA 6, HBD 3, PSA 112.66, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)/C(=C1/C(=O)N(C)c3c(Br)cccc31)N2
InChIKey: YXZIKYMEBDIJEX-PFONDFGASA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.23, ALogP 3.23, HBA 5, HBD 1, PSA 75.71, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2cc(C(=O)O)ccc2C1=O
InChIKey: LNVAEYFLLJIDOZ-YPKPFQOOSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.28, ALogP 2.36, HBA 4, HBD 3, PSA 95.5, QED 0.7
Compound (SMILES): COC(=O)c1ccc2c(c1)N/C(=C1\C(=O)Nc3c(Br)cccc31)C2=O
InChIKey: YRAMCSAMVNTKEC-SQFISAMPSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.2, ALogP 3.21, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): OCC[C@@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-AWEZNQCLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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: 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 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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 100 nM (pChEMBL 7)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
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: Casein kinase I isoform alpha (SINGLE PROTEIN), Sus scrofa
UniProt: O19175
Assay: Inhibition of porcine brain CK1 using RRKHAAIGpSAYSITA as substrate
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: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
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: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
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: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 996.57, ALogP 9.46, HBA 11, HBD 2, PSA 127.84, QED 0.07
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 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
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 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 (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 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 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
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 in human UT7 cells assessed as inhibition of Epo-dependent STAT5 phosphorylation
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora 1 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 100 uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) after 2.5 hrs by time-resolved fluorescence resonance energy transfer assay in presence of 1 uM ATP
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 239.32, ALogP 3.86, HBA 2, HBD 1, PSA 33.09, QED 0.69
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 6 (SINGLE PROTEIN), Homo sapiens
UniProt: A0AVT1
Assay: Inhibition of UBA6 (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 445.55, ALogP 1.3, HBA 8, HBD 3, PSA 130.67, QED 0.61
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 = 3 nM (pChEMBL 8.520000457763672)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 568 nM (pChEMBL 6.25)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 7047 nM (pChEMBL 5.150000095367432)
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: 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 = 1310 nM (pChEMBL 5.880000114440918)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 632 nM (pChEMBL 6.199999809265137)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta (unknown origin)
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 1027 nM (pChEMBL 5.989999771118164)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 2554 nM (pChEMBL 5.590000152587891)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 693 nM (pChEMBL 6.159999847412109)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K p110beta (unknown origin)
Measurement: IC50 = 9247 nM (pChEMBL 5.03000020980835)
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 alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin)
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 328.39, ALogP 2.94, HBA 6, HBD 1, PSA 68.7, QED 0.73
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 wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 15848.93 nM (pChEMBL 4.800000190734863)
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 cell growth inhibition
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 cell growth inhibition
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
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 wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
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 cell growth inhibition
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
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 wild type HCC1954 cells assessed as reduction of AKT phosphorylation at Ser 473
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
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 cell growth inhibition
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
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 cell growth inhibition
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 cell growth inhibition
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1258.93 nM (pChEMBL 5.900000095367432)
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 cell growth inhibition
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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 beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 > 1258.93 nM (pChEMBL 5.900000095367432)
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 cell growth inhibition
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 448.45, ALogP 3.28, HBA 6, HBD 2, PSA 97.78, QED 0.64
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), Rattus norvegicus
UniProt: P12785
Assay: Inhibition of rat FASN assessed as release of co-enzyme A
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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(N3CCN(C)CC3)ncc2[nH]1
InChIKey: FKIWVNDNCVARLD-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 533.68, ALogP 4.89, HBA 6, HBD 1, PSA 92.15, QED 0.4
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), Homo sapiens
UniProt: P49327
Assay: Inhibition of human FASN assessed as release of co-enzyme A
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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-c1nc2ccncc2[nH]1
InChIKey: NXPUZKXABBXKFP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a human breast cancer cell-line with high levels of FASN expression. It is estimated that FASN comprises about 25% of the cytosolic proteins in this cell line. SKBr3 cells were homogenized in a dounce homogenizer then centrifuged for 15 minutes at 4C. to remove particulate matter. The supernatant was then analyzed for protein content, diluted to the appropriate concentration, and used to measure FASN activity. The presence of FASN was confirmed by western blot analysis. A similar method for isolation of FASN from SKBr3 cells is described in Teresa, P. et al. (Clin. Cancer Res. 2009; 15(24), 7608-7615).FASN activity of the SKBr3 cell extract was determined by measuring either NADPH oxidation or the amount of thiol-containing coenzyme A (CoA) released during the fatty acid synthase reaction. The dye CPM (7-diethylamino-3-(4Ã¢-maleimidyl-phenyl)-4-methylcoumarin) contains a thiol reactive group that increases its fluorescence emission.
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
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: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma-LBD/Gal4 DNA binding domain by transactivation assay
Measurement: EC50 = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.61, ALogP 5.19, HBA 7, HBD 1, PSA 94.28, QED 0.33
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccc(N3CCCCC3)c2)c1)c1cccc(OC2CCN(CC3CC3)CC2)c1
InChIKey: AJLLHPKYDCMVMR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at MOR (unknown origin) by [35S]GTPgammaS binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 552.72, ALogP 6.43, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-AHKZPQOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3cccc4ccccc34)cc21
InChIKey: XIKCSOSQBVZUIJ-MFMCTBQISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-MFMCTBQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-LMSSTIIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOR expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AHWVRZQESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CCc3ccccc3)cc21
InChIKey: PAYPABWTCYOWGX-BDYUSTAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 443.59, ALogP 4.34, HBA 4, HBD 4, PSA 87.38, QED 0.44
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(Cc3ccc4ccccc4c3)cc21
InChIKey: HSFBFNDPFKSIJK-JDXGNMNLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.62, ALogP 5.3, HBA 4, HBD 4, PSA 87.38, QED 0.3
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1CCNc2ccc(CC3Cc4ccccc4C3)cc21
InChIKey: STBZVBNQAGOWPH-YTMVLYRLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]diprenorphine from rat MOR expressed in rat C6 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 469.63, ALogP 4.51, HBA 4, HBD 4, PSA 87.38, QED 0.43
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCNc2ccc(Cc3ccccc3)cc21
InChIKey: VTFUYBNMSGPAQU-AZGAKELHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat MOR expressed in rat C6 cells assessed as stimulation of [35S]GTPgammaS binding after 1 hr by liquid scintillation counting analysis
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.56, ALogP 4.14, HBA 4, HBD 4, PSA 87.38, QED 0.47
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
InChIKey: DGPDTKNMPXWENB-ITNPDYSASA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5-HT2A (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 454.61, ALogP 4.04, HBA 5, HBD 1, PSA 60.03, QED 0.49
Compound (SMILES): Nc1c(C(=O)O)c2nc3c(C(=O)O)cccc3oc-2cc1=O
InChIKey: FSBKJYLVDRVPTK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 300.23, ALogP 1.27, HBA 6, HBD 3, PSA 143.72, QED 0.47
Compound (SMILES): NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IALQIJQBPONWBE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 473.49, ALogP 0.59, HBA 10, HBD 1, PSA 118.53, QED 0.57
Compound (SMILES): CC(=O)NCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: NUFWPWRXVWPYQB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 515.53, ALogP 0.77, HBA 10, HBD 1, PSA 121.61, QED 0.51
Compound (SMILES): C[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of wild type PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): C[C@@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: HOXYKHRWEBKXEN-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.56
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-FQEVSTJZSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of IGF-1 induced Akt phosphorylation in PTEN-deficient human MDA-MB-468 cells pretreated for 2 hrs before IGF1 induction measured after 15 mins by Western blot analysis
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: VOPWCDJBVPMVLJ-HXUWFJFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 563.61, ALogP 2.2, HBA 10, HBD 1, PSA 118.53, QED 0.36