lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RQLFTSFUIHSJFS-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 735.79, ALogP 0.14, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: UIDTXKYPXIOSNJ-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 767.81, ALogP 0.88, HBA 8, HBD 8, PSA 234.84, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: VMSBCHKIZLVMCK-JZVHMONDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin-2 from delta opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 717.8, ALogP 0, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): COc1cc(N2CCCC2)ccc1/C=C(\C#N)C(=O)O
InChIKey: JIYZMSFJSKOOBF-XYOKQWHBSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53985
Assay: Inhibition of MCT1 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 272.3, ALogP 2.29, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): COc1cc(N2CCCCC2)ccc1/C=C(\C#N)C(=O)O
InChIKey: YEDHRYWTPAZLTH-UKTHLTGXSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Inhibition of MCT4 (unknown origin) assessed as reduction in [14C]lactate uptake incubated for 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 286.33, ALogP 2.68, HBA 4, HBD 1, PSA 73.56, QED 0.68
Compound (SMILES): CCCNCCc1cccc2c1CC(=O)N2.Cl
InChIKey: NETCGGLKJGMCRY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 218.3, ALogP 1.72, HBA 2, HBD 2, PSA 41.13, QED 0.74
Compound (SMILES): CCCN(CCCC(=O)OCC)CCc1cccc2c1CC(=O)N2
InChIKey: WERKEUPGJIAGPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 332.44, ALogP 2.78, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CCCN(CCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2
InChIKey: TZNPVAAHDJDERS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.51, ALogP 3.35, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CCCN(CCCNC(=O)OC(C)(C)C)CCc1cccc2c1CC(=O)N2CCCNC(=O)OC(C)(C)C
InChIKey: QRCAJERBDVJCKJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 532.73, ALogP 4.66, HBA 6, HBD 2, PSA 100.21, QED 0.36
Compound (SMILES): CCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: SMAIYEDJNYNJCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 429.65, ALogP 5.08, HBA 3, HBD 2, PSA 61.44, QED 0.34
Compound (SMILES): CCCN(CCCNC(=O)CCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: SUQMUSUDBYIFKM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 632.85, ALogP 3.68, HBA 6, HBD 4, PSA 122.88, QED 0.16
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: AJZLEDKSUTZOOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 688.96, ALogP 5.24, HBA 6, HBD 4, PSA 122.88, QED 0.11
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: RWRBNIAIUBPSNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 745.07, ALogP 6.8, HBA 6, HBD 4, PSA 122.88, QED 0.07
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: LCNOMCCKMYRJLA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 801.17, ALogP 8.36, HBA 6, HBD 4, PSA 122.88, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCCCCCCCCCCCCCCCCCC(=O)NCCCN(CCC)CCc1cccc2c1CC(=O)N2)CCc1cccc2c1CC(=O)N2
InChIKey: PZEAVQCQOCBSRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 857.28, ALogP 9.92, HBA 6, HBD 4, PSA 122.88, QED 0.05
Compound (SMILES): CCCN(CCCNC(=O)CCC(=O)O)CCc1cccc2c1CC(=O)N2
InChIKey: PGMQAYWTXDEEHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in CHO cell membranes after 1 hr by [35S]-GTPgammaS binding assay
Measurement: EC50 = 4677 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.47, ALogP 1.81, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: QKWIPFQYVMSHKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 454.66, ALogP 6.24, HBA 2, HBD 2, PSA 38.06, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(CCCCCCCN1CCc2[nH]c4ccc(C)cc4c2C1)CC3
InChIKey: ZMZBWNJJOIXGAL-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of NMDA receptor (unknown origin) at 100 mV
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 468.69, ALogP 6.63, HBA 2, HBD 2, PSA 38.06, QED 0.28
Compound (SMILES): Cc1cc2c(-c3cc[nH]n3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ZMBHYPAVWVJEKY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.39, ALogP 1.79, HBA 5, HBD 4, PSA 98.49, QED 0.59
Compound (SMILES): Cc1ncccc1-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
InChIKey: ALKLLOKCNQICJG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1ccc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)cn1
InChIKey: GKGLOWUWFMKJIQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1ccncc1-c1cnc(NC2CCNCC2)c2[nH]c(=O)c(C)cc12
InChIKey: WLGPJTDIVUMABC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)cn1
InChIKey: HSIGBDUYPMURSV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): COc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: FPQQERRFPULCIK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): Cc1cc2c(-c3cncc(Cl)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YCZXLMSDZNUJRP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.86, ALogP 3.11, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): Cc1cc2c(-c3cncc(C(N)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: NRMKPKHIHRMOKB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 378.44, ALogP 1.56, HBA 6, HBD 4, PSA 125.79, QED 0.55
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1C
InChIKey: CEQLQUDAUGBFDP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.47, ALogP 3.07, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YYIZMKLHVKMWIJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.43, ALogP 2.04, HBA 6, HBD 4, PSA 108.72, QED 0.58
Compound (SMILES): Cc1cc2c(-c3cncc(NS(C)(=O)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: BUBIAKKEMGHXTA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.52, ALogP 1.83, HBA 7, HBD 4, PSA 128.87, QED 0.49
Compound (SMILES): Cc1cc2c(-c3cncc(COC(N)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: MUEIFQPTBPDFDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 4, PSA 135.02, QED 0.51
Compound (SMILES): Cc1cc2c(-c3cncnc3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: ULCFIUJWLNSSSM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.4, ALogP 1.85, HBA 6, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): O=C(NCCCCCn1ccc2ccccc21)Oc1cccnc1
InChIKey: BLCRQYTUEHBHFZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 1,3-dihydroxypropan-1-yl 4-pyren-1-yl butanoate as substrate preincubated for 15 mins with substrate followed by protein addition measured after 45 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 323.4, ALogP 4, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): O=C(NCCCCCCn1ccc2ccccc21)Oc1cccnc1
InChIKey: BJPDHIIFKCYDNC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 1,3-dihydroxypropan-1-yl 4-pyren-1-yl butanoate as substrate preincubated for 15 mins with substrate followed by protein addition measured after 45 mins by reverse phase HPLC with fluorescence detection method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 1, PSA 56.15, QED 0.62
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccnc3)cc12
InChIKey: LUWUEWQACOIVOR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 489.58, ALogP 6, HBA 4, HBD 2, PSA 84.22, QED 0.29
Compound (SMILES): COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
InChIKey: CHHXEZSCHQVSRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to PPARalpha (unknown origin)
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.55, ALogP 3.69, HBA 9, HBD 1, PSA 102.88, QED 0.47
Compound (SMILES): Cc1cc(C(C)N(C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: UYFCNCITTLQXEV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 378.48, ALogP 3.04, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CNc3ccccc3)cccn12
InChIKey: ZYDMPRZESNHZRP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 336.4, ALogP 2.14, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CN(Cc1cccn2c(=O)cc(N3CCOCC3)nc12)c1ccccc1
InChIKey: KDOWMXAXPMJSEH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.42, ALogP 2.17, HBA 6, HBD 0, PSA 50.08, QED 0.72
Compound (SMILES): Cc1ccccc1NCc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: WGPHOYUJNCWSNH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1cccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: NBQRQVIRXMQIKP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1ccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: JSAYSLWCCIFDJN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CNc3ccc(Cl)cc3)cccn12
InChIKey: SPVBRZLKSLIIRB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.84, ALogP 2.8, HBA 6, HBD 1, PSA 58.87, QED 0.76
Compound (SMILES): COc1ccc(NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: SHXQZDNABNYGBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 366.42, ALogP 2.15, HBA 7, HBD 1, PSA 68.1, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: NHCWJMOMZJGWEI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 414.49, ALogP 1.32, HBA 7, HBD 1, PSA 93.01, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CS(=O)(=O)c3ccccc3)cccn12
InChIKey: PGDHKPQSAXVTGR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 385.45, ALogP 1.5, HBA 7, HBD 0, PSA 80.98, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(CSc3ccccc3)cccn12
InChIKey: LYNMSNVSHNPELF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.45, ALogP 2.82, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(COc3ccccc3)cccn12
InChIKey: AMSWBNSRXQUBBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 337.38, ALogP 2.11, HBA 6, HBD 0, PSA 56.07, QED 0.73
Compound (SMILES): Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: DIADOXZLFMRHTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 2.42, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): COc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: QJNINNARQWUXAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.41, ALogP 2.12, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): N#Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: SKFKHULZPJLBDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 1.98, HBA 7, HBD 0, PSA 79.86, QED 0.71
Compound (SMILES): Cc1cc(Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: JHVVQVUXLCFBAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 336.39, ALogP 2.58, HBA 6, HBD 1, PSA 58.87, QED 0.8
Compound (SMILES): Cc1cc(N(C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: GXLFLYOHFLRKQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 350.42, ALogP 2.61, HBA 6, HBD 0, PSA 50.08, QED 0.73
Compound (SMILES): Cc1cc(Nc2ccccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: MMCBRGSZSPSFRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1cccc(Nc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: YGPXONCWMOMWQJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1ccc(Nc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: BSIBVUATPIYADV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 350.42, ALogP 2.89, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): Cc1cc(Nc2c(C)cccc2C)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CFIHAKPMLHAESV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 364.45, ALogP 3.2, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: UBJVUQITODDUCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.42, ALogP 2.45, HBA 6, HBD 1, PSA 58.87, QED 0.78
Compound (SMILES): Cc1cccc(CNc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: XAGGIZNFVKTVJG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1ccc(CNc2cc(C)cn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: NVJNRVVLQQRXKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.45, ALogP 2.76, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccccn2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: ZYCUPVWTYRZSTN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(NCc2cccnc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: PSYHTWGMZPWMGI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(NCc2ccncc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: YRZIHLQSLNURJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 351.41, ALogP 1.85, HBA 7, HBD 1, PSA 71.76, QED 0.77
Compound (SMILES): Cc1cc(N[C@@H](C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: FRYHMUNWXOGGLA-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): Cc1cc(N[C@H](C)c2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: FRYHMUNWXOGGLA-MRXNPFEDSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: UOHYRBALHABNDV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 350.38, ALogP 1.78, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): Cc1ccccc1NC(=O)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: QSHSDGGNXASYGM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1cccc(NC(=O)c2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: SUFYSGRPXBMRBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: KVTLCPXSSRRLQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.4, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): O=C(NCc1ccccn1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: SXHNOTHARCOTFU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(NCc1cccnc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NIFDYLMXHVDYSD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(NCc1ccncc1)c1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: LNCZXHBOZLMQEQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP 0.86, HBA 7, HBD 1, PSA 88.83, QED 0.74
Compound (SMILES): O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)c1ccccc1
InChIKey: LHVSIQFUEHPCOJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 350.38, ALogP 1.78, HBA 6, HBD 1, PSA 75.94, QED 0.78
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: LXOSWIBILOAULT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Nc2cccn3c(=O)cc(N4CCOCC4)nc23)c1
InChIKey: FLPNXXVOABZJDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1
InChIKey: RNRLRMJKTNTWDD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.41, ALogP 2.09, HBA 6, HBD 1, PSA 75.94, QED 0.77
Compound (SMILES): O=c1cc(N2CCOCC2)nc2c(NS(=O)(=O)c3ccccc3)cccn12
InChIKey: ISRRDHSXODUJMF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.43, ALogP 1.33, HBA 7, HBD 1, PSA 93.01, QED 0.73
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccn2c(=O)cc(N3CCOCC3)nc12
InChIKey: NZEXAFHCGFTLQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 365.39, ALogP 2.18, HBA 6, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)Oc1ccccc1
InChIKey: GQMNCXQGHDCZDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His-tagged human p110beta expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 366.38, ALogP 2.14, HBA 7, HBD 1, PSA 85.17, QED 0.76
Compound (SMILES): O=C(O)c1c(-c2ccc(O)cc2)ccc(CO)c1C#Cc1ccc(O)cc1
InChIKey: VBLCSEMPFRLYCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Mixed-competitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 360.37, ALogP 3.36, HBA 4, HBD 4, PSA 97.99, QED 0.54
Compound (SMILES): O=C1C[C@@H](c2cc(-c3c(O)ccc4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc2O)Oc2cc(O)cc(O)c21
InChIKey: OUSRWWZUFIFHHW-SANMLTNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Uncompetitive inhibition of human recombinant PTP1B using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Lineweaver-Burk/Dixon plot analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 540.48, ALogP 5.07, HBA 10, HBD 6, PSA 177.89, QED 0.18
Compound (SMILES): CCCCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21
InChIKey: JITLQAWREFBVJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase
Measurement: IC50 = 32490 nM (pChEMBL 4.489999771118164)
Descriptors: MW 455.47, ALogP 4.7, HBA 8, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: PTQOZTZTQUKUFX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 655.81, ALogP 1.46, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(N)(=O)=O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: JVXZMBUDPUAFTH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 424.49, ALogP 2.54, HBA 8, HBD 1, PSA 125.88, QED 0.52
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: CYHQRHAWKLTJOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 507.62, ALogP 2.83, HBA 9, HBD 0, PSA 106.34, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NCCO)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: YHADDVFZPXUAQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 468.54, ALogP 2.16, HBA 9, HBD 2, PSA 132.12, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-HNNXBMFYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)NC[C@@H](C)O)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: GAMWIBJAJVPQNP-OAHLLOKOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 482.57, ALogP 2.55, HBA 9, HBD 2, PSA 132.12, QED 0.39
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N[C@H](C)CC)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(C)cc1
InChIKey: ZNSXAPJASIYMJW-MRXNPFEDSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.59, ALogP 3.97, HBA 8, HBD 1, PSA 111.89, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(S(=O)(=O)N2CCN(C)CC2)c(Cl)c1
InChIKey: VJAAXPKEDHFXAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 690.25, ALogP 2.11, HBA 12, HBD 0, PSA 146.96, QED 0.27
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: YXOGKIQQUJWBKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase-9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 528.04, ALogP 3.17, HBA 9, HBD 0, PSA 106.34, QED 0.38