lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1
InChIKey: CAFMTLCLARMZDZ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.35, ALogP 3.94, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): CC(C)(O)c1cncc(-c2nc3ccc(F)cc3n2C2CC2)c1
InChIKey: OAMLIJKKGZLNHE-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.36, ALogP 3.8, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1c(F)cncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: WPQXLUHKXSHBCJ-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in COS7 cells incubated for 1 hr before 17-hydroxypregnenolone substrate addition by EIA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.29, ALogP 4.16, HBA 3, HBD 0, PSA 30.71, QED 0.71
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)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ATYCQTCKIKMDME-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 717.8, ALogP 0, 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(F)cc2F)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RQLFTSFUIHSJFS-JZVHMONDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu 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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes after 120 mins by scintillation counting analysis
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
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 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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 272.3, ALogP 2.29, HBA 4, HBD 1, PSA 73.56, QED 0.67
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCNCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: PAGDGWOISBNVEC-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.44, ALogP 2.77, HBA 5, HBD 3, PSA 82.7, QED 0.68
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 BRD4 (1 to 477) BD2 (unknown origin) harboring BD1 Y97A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 365.44, ALogP 2.47, HBA 6, HBD 3, PSA 91.93, QED 0.66
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: YYIZMKLHVKMWIJ-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.43, ALogP 2.04, HBA 6, HBD 4, PSA 108.72, QED 0.58
Compound (SMILES): Cc1cc2c(-c3cncc(COC(N)=O)c3)cnc(NC3CCNCC3)c2[nH]c1=O
InChIKey: MUEIFQPTBPDFDJ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.46, ALogP 2.05, HBA 7, HBD 4, PSA 135.02, QED 0.51
Compound (SMILES): COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1
InChIKey: CHHXEZSCHQVSRE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 220 nM (pChEMBL 6.659999847412109)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 470 nM (pChEMBL 6.329999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 270 nM (pChEMBL 6.570000171661377)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 470 nM (pChEMBL 6.329999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 810 nM (pChEMBL 6.090000152587891)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 710 nM (pChEMBL 6.150000095367432)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 600 nM (pChEMBL 6.21999979019165)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 470 nM (pChEMBL 6.329999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 550 nM (pChEMBL 6.260000228881836)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 460 nM (pChEMBL 6.340000152587891)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 410 nM (pChEMBL 6.389999866485596)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 900 nM (pChEMBL 6.050000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 470 nM (pChEMBL 6.329999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 500 nM (pChEMBL 6.300000190734863)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 200 nM (pChEMBL 6.699999809265137)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 640 nM (pChEMBL 6.190000057220459)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 800 nM (pChEMBL 6.099999904632568)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 710 nM (pChEMBL 6.150000095367432)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 270 nM (pChEMBL 6.570000171661377)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 800 nM (pChEMBL 6.099999904632568)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 350.38, 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 530 nM (pChEMBL 6.28000020980835)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 300 nM (pChEMBL 6.519999980926514)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 140 nM (pChEMBL 6.849999904632568)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 220 nM (pChEMBL 6.659999847412109)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 270 nM (pChEMBL 6.570000171661377)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 470 nM (pChEMBL 6.329999923706055)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 1700 nM (pChEMBL 5.769999980926514)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 = 480 nM (pChEMBL 6.320000171661377)
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 delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human p110delta 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 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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 85350 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.37, ALogP 3.36, HBA 4, HBD 4, PSA 97.99, QED 0.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki = 7070 nM (pChEMBL 5.150000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 528.04, ALogP 3.17, HBA 9, HBD 0, PSA 106.34, QED 0.38
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1nnc2c(n1)c(C)nn2-c1ccc(Cl)cc1
InChIKey: SOOAOKZUUULBMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay based Lineweaver-Burk plot method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 514.01, ALogP 2.83, HBA 9, HBD 1, PSA 115.13, QED 0.42
Compound (SMILES): COc1ccccc1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: NHOVAZHAWHJCSY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.0603 nM (pChEMBL 10.220000267028809)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1
InChIKey: GIRLQTWFPQINCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.1561 nM (pChEMBL 9.8100004196167)
Descriptors: MW 364.42, ALogP 2.52, HBA 5, HBD 2, PSA 93.73, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)cc1OC
InChIKey: DYCJEZBPGBQOFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase activity of carbonic anhydrase 2 in human erythrocytes using PNF as substrate by spectrophotometer analysis
Measurement: Ki = 0.0888 nM (pChEMBL 10.050000190734863)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccc(OC)c(C(C)NS(=O)(=O)NC(=O)OCc2ccccc2)c1
InChIKey: FCENVZQUPSLBLT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1cccc(OC)c1C(C)NS(=O)(=O)NC(=O)OCc1ccccc1
InChIKey: DSRVEVDNVDPNPP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 394.45, ALogP 2.53, HBA 6, HBD 2, PSA 102.96, QED 0.71
Compound (SMILES): COc1ccccc1C(C)NS(N)(=O)=O
InChIKey: QJHWFMNMXCDMAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1
InChIKey: DTGVYWWRVPBJJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 230.29, ALogP 0.55, HBA 3, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): COc1ccc(C(C)NS(N)(=O)=O)cc1OC
InChIKey: XRTLNGOFVMCPQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1ccc(OC)c(C(C)NS(N)(=O)=O)c1
InChIKey: JRGRJSIDGMYVHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): COc1cccc(OC)c1C(C)NS(N)(=O)=O
InChIKey: RBVJRDMAESBZSC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) assessed as AChI hydrolysis using AChI and DTNB as substrate by Ellman's method
Measurement: IC50 = 0.02685 nM (pChEMBL 10.569999694824219)
Descriptors: MW 260.31, ALogP 0.56, HBA 4, HBD 2, PSA 90.65, QED 0.81
Compound (SMILES): NNC(=O)CN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2
InChIKey: GMNWJNNDLRAAGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 340.34, ALogP 0.97, HBA 6, HBD 3, PSA 105.92, QED 0.44
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: ZGLVMUOFMYXASD-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 392.43, ALogP 3.6, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIKey: NSBGTBRFTPITDV-FDDCHVKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.46, ALogP 3.91, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccccc3F)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: QZLGYLUBGLYARP-HTAPYJJXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccc(F)cc3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: QWTZLWXSNDATQA-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 410.42, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.67
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cc(F)cc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: MBEDJOQGQILOOU-PGRDOPGGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): Cc1ncc(OC[C@@]2(c3ccc(F)c(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1
InChIKey: DMXOPLLJONJSEU-KSFYIVLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.41, ALogP 3.88, HBA 5, HBD 1, PSA 77, QED 0.64
Compound (SMILES): Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2cc(C)c(F)cn2)c(C)n1
InChIKey: NSLHDCHCESOVNO-FDDCHVKYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 4.05, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2)no1)NO
InChIKey: DBTNFAVBINYBGQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 289.33, ALogP 2.74, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): Cc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1
InChIKey: IUUGUWQXAQDURY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 303.36, ALogP 3.04, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): COc1ccc(-c2noc(CCCCCCC(=O)NO)n2)cc1
InChIKey: WFRYLSWQFSMGLG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.36, ALogP 2.74, HBA 6, HBD 2, PSA 97.48, QED 0.42
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(C(F)(F)F)cc2)no1)NO
InChIKey: WROAVGYZMXHOGY-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 3.75, HBA 5, HBD 2, PSA 88.25, QED 0.43
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(F)cc2)no1)NO
InChIKey: FVTJGZIAOISPKL-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 8760 nM (pChEMBL 5.059999942779541)
Descriptors: MW 307.32, ALogP 2.87, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc(Cl)cc2)no1)NO
InChIKey: WIZZMLAZNGZVIV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.78, ALogP 3.39, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccccc2Cl)no1)NO
InChIKey: WMMBHKDJRGCVHO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.78, ALogP 3.39, HBA 5, HBD 2, PSA 88.25, QED 0.44
Compound (SMILES): O=C(CCCCCCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NO
InChIKey: VKCRECLCBLZMRC-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) incubated for 10 mins using Boc-Lys(acetyl)-AMC fluorogenic substrate by homogeneous fluorescence release assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 334.33, ALogP 2.64, HBA 7, HBD 2, PSA 131.39, QED 0.31