lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C[C@@](O)(Cc1cc2cnccc2[nH]1)C(F)(F)F)c1cc(F)ccc1O
InChIKey: UCWWMUPWYRSGBY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 396.38, ALogP 4.61, HBA 3, HBD 3, PSA 69.14, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cc2cc(F)ccc2[nH]1
InChIKey: ARUKIZSLQFCUHJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 453.49, ALogP 2.6, HBA 4, HBD 3, PSA 80.47, QED 0.55
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc2ccccc2c1
InChIKey: NGQIWQZOPGEKOJ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 462.98, ALogP 3.65, HBA 4, HBD 2, PSA 64.68, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Oc2ncnc3ccn(CCO)c23)cc1Cl
InChIKey: BJDIZSHPDXCEFW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of His-tagged human VEGFR2 expressed in Sf9 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.86, ALogP 5.53, HBA 6, HBD 3, PSA 101.3, QED 0.33
Compound (SMILES): COCc1cc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c2n1C
InChIKey: OGXAOOVPORQDLT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged human FGFR1 expressed in Sf9 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.88, ALogP 6.22, HBA 6, HBD 2, PSA 90.3, QED 0.32
Compound (SMILES): C=CCN1CCCC[C@@H]1[C@H](C(=O)OC)c1ccccc1
InChIKey: WMEIWLRYZFKRDU-HZPDHXFCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 273.38, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1Cc1ccccc1Cl
InChIKey: AQQXLSKTANRVGK-WOJBJXKFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN 35428 from Sprague-Dawley rat striatal tissue after 2 hrs by liquid scintillation counting
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 357.88, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=S(=O)(O)c1ccc2c(/N=N/c3c(O)ccc4ccccc34)cccc2c1
InChIKey: COUYJSSQPKTVIQ-QURGRASLSA-N
Target: Receptor-type tyrosine-protein phosphatase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P23467
Assay: Inhibition of human cytoplasmic protein tyrosine phosphatase B assessed as change in enzyme activity at pH 5
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 378.41, ALogP 5.36, HBA 5, HBD 2, PSA 99.32, QED 0.37
Compound (SMILES): CNC(=O)c1cn([C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](n4cc(C(=O)NC)nn4)[C@H]3O)[C@@H]2O)nn1
InChIKey: CLQKYKMZHKKMTO-WJLPNDTHSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to human galectin 7 at 4 degC by competitive fluorescence polarization assay
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 574.57, ALogP -5.02, HBA 17, HBD 8, PSA 259.46, QED 0.15
Compound (SMILES): Cc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QJCBQFLDMBXVFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 299.44, ALogP 5.24, HBA 4, HBD 1, PSA 37.28, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: MOFMTHLKCLOKNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 315.44, ALogP 4.94, HBA 5, HBD 1, PSA 46.51, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(NN=C3CCCCCC3)n2)cc1
InChIKey: QZZAILZNINUTIG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine by amplex red assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23CC(=O)CC[C@H]2[C@H]1Cc1cccc(OC)c13
InChIKey: QZROPLIDAWQBNN-QKLQHJQFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 311.43, ALogP 3.12, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCO[C@@]12CCC(=O)C[C@@]13CCN(C)[C@@H]2Cc1cccc(O)c13
InChIKey: CHLAGOZHUBOHOU-BHIYHBOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 315.41, ALogP 2.42, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1ccccc1Br)C2=O
InChIKey: GKGZPFKBDIIBHB-UHFFFAOYSA-N
Target: Sterol 26-hydroxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02318
Assay: Inhibition of CYP27A1 expressed in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.24, ALogP 4.45, HBA 2, HBD 0, PSA 26.3, QED 0.82
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc(-c4n[nH]cc4Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GFKBRUVFRNQCJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 484.99, ALogP 5.79, HBA 5, HBD 2, PSA 82.72, QED 0.29
Compound (SMILES): CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCc3cn[nH]c3-4)c(-c3ccncc3)[nH]2)cc1
InChIKey: KHZFXRDVTTTZPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant-mediated ERK1/2 phosphorylation in human WM266.4 cells after 6 hrs
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 476.58, ALogP 5.23, HBA 5, HBD 2, PSA 82.72, QED 0.34
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1ccccc1
InChIKey: ULOAOMMDFZMTER-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in HFF assessed as inhibition of IL-1-induced IL-6 production after 18 to 24 hrs by ELISA
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 362.39, ALogP 4.77, HBA 2, HBD 2, PSA 48.91, QED 0.69
Compound (SMILES): CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cccc(F)c1
InChIKey: ANPFZNKOHNLVIS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor expressed in baculovirus-infected insect cells using tetramethylrhodamine labeled Dexamethasone by fluorescence polarization microplate assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.39, ALogP 4.91, HBA 2, HBD 2, PSA 48.91, QED 0.62
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1cnc2ccccc2c1
InChIKey: NYWWESRCTDAIHV-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.97, ALogP 3.05, HBA 5, HBD 2, PSA 77.57, QED 0.61
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: FZSPMCRCOODROZ-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: Inhibition of human GST-tagged PLD2A in human HEK293 cells
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): COc1ccc([C@@H](C)CN(C)C/C=C\CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: KAZRQWNQMDRZLD-AQWUKCDYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88703
Assay: Blockade of mouse HCN2 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 480.61, ALogP 4.37, HBA 6, HBD 0, PSA 60.47, QED 0.45
Compound (SMILES): COc1ccc(CCN(C)C/C=C/CN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC
InChIKey: MNTPOTAUHGJRTD-VOTSOKGWSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88704
Assay: Blockade of mouse HCN1 expressed in HEK293 cells at -120 f-current amplitude by patch-clamp electrophysiological assay
Measurement: EC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 466.58, ALogP 3.81, HBA 6, HBD 0, PSA 60.47, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: HKLFFMXMBRRWHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 522.65, ALogP 4.27, HBA 7, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1.[I-]
InChIKey: VGLNXCCOYCGRLG-UHFFFAOYSA-M
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1
InChIKey: MQXUOBANQWOATN-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant full length HuR assessed as protein interaction with TMR-labeled A/U-rich element of COX2 by confocal fluctuation spectroscopy
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 284.27, ALogP 2.89, HBA 5, HBD 3, PSA 90.9, QED 0.64
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: MJALZBJFTIQSSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1cc(O)cc(F)c1)nn2C1CCCC1
InChIKey: IWGLXKVBQSBQMC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(Br)cc(-c2nn(C(C)C)c3ncnc(N)c23)c1
InChIKey: FXCRGRHHHOSJRE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 362.23, ALogP 3.43, HBA 6, HBD 1, PSA 78.85, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: FRKWMLCUONAHJH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.37, ALogP 2.9, HBA 7, HBD 2, PSA 99.08, QED 0.77
Compound (SMILES): COc1ccc(-c2nn(C3CCC(C)C3)c3ncnc(N)c23)cc1O
InChIKey: RHFWTFDTRBFIHU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 339.4, ALogP 3.15, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O
InChIKey: LBRPXBJBDBBMNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 312.33, ALogP 0.93, HBA 8, HBD 3, PSA 111.11, QED 0.66
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: YYVUOZULIDAKRN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(Oc4ccccc4)c3)c12
InChIKey: UHEYNNXOPKMSPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 303.32, ALogP 3.39, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: XLCLMAZCEFJFTM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 331.38, ALogP 3.19, HBA 6, HBD 1, PSA 78.85, QED 0.62
Compound (SMILES): CC(C)n1nc(-c2ccc3cnccc3c2)c2c(N)ncnc21
InChIKey: MLYMHKQJJPVNAP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3ccncc3c2)c2c(N)ncnc21
InChIKey: MONJJHLZSIEMDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 304.36, ALogP 3.2, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2n1
InChIKey: KFBBXKBRSICFJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CN1CCN(c2cccc3nc(CN(C)[C@H]4CCCc5cccnc54)c(CO)n23)CC1
InChIKey: QUDMHFVRKBVGBY-FQEVSTJZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: Inhibition of HIV1 HXB2 gp120-mediated viral infusion into HEK293 cells after 24 hrs by luciferase reporter gene assay in presence of alpha-acid glycoprotein and human serum albumin
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 420.56, ALogP 2.48, HBA 7, HBD 1, PSA 60.14, QED 0.68
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)n2-c2ccccc2)s1)c1ccccc1
InChIKey: WXWGZIFOXZNBIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 6.43, HBA 6, HBD 1, PSA 76.88, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NC6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: NHJGZNMVTILZTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 536.68, ALogP 4.66, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2cc(O)cc(Br)c2)c2c(N)ncnc21
InChIKey: QYPSALIXKCRYNZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): COCOc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1Br
InChIKey: JSGRAJRLMWHOTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 392.26, ALogP 3.4, HBA 7, HBD 1, PSA 88.08, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCC1
InChIKey: HRRMXIICSWVXIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.22, ALogP 3.27, HBA 6, HBD 2, PSA 89.85, QED 0.73
Compound (SMILES): COc1ccc(-c2nn([C@@H]3CCNC3)c3ncnc(N)c23)cc1O
InChIKey: BJNPYRHGWJVECX-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 326.36, ALogP 1.32, HBA 8, HBD 3, PSA 111.11, QED 0.67
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: HVUAYFFHDRNLOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 339.4, ALogP 3.29, HBA 7, HBD 2, PSA 99.08, QED 0.76
Compound (SMILES): COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: CJFWNLXLAAHQJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 313.36, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: QZYQUDYDLUIEAI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.35, ALogP 3.18, HBA 5, HBD 2, PSA 89.71, QED 0.6
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(OCc4c(Cl)cccc4Cl)c3)c12
InChIKey: OKVMRMKMAISZAE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 386.24, ALogP 4.49, HBA 5, HBD 2, PSA 89.71, QED 0.54
Compound (SMILES): CC(C)n1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: KTTGLAHMSDMRLJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PNEGWAQERPTPDN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ccc3c1)nn2C1CCCC1
InChIKey: MRCFTWAYZAHAFA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 318.38, ALogP 3.67, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1cc(-c2ccc(/C=C3\S/C(=N\c4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C
InChIKey: RTHRCOIONCZINZ-JMIUGGIZSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Activation of human AMPK alpha1 (1 to 394) expressed in African green monkey COS7 cells
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 497.92, ALogP 5.71, HBA 7, HBD 2, PSA 135.04, QED 0.26
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)NCC6CC6)ncn4-5)CC3)cccc2n1
InChIKey: RKTWFMDUKBINRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 522.65, ALogP 4.13, HBA 7, HBD 1, PSA 75.52, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC2OCC(c3ccccc3)(c3ccccc3)O2)CC1
InChIKey: XRKSDOUDYWUZPR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 430.55, ALogP 4.13, HBA 5, HBD 0, PSA 34.17, QED 0.59
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCC5)cc4)n3)cc12
InChIKey: NMYDRYXXJUMSIV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2989 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.52, ALogP 6.67, HBA 5, HBD 1, PSA 66.57, QED 0.34
Compound (SMILES): CN(C)c1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: STYVIJRTQDQWFD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 3752 nM (pChEMBL 5.429999828338623)
Descriptors: MW 414.49, ALogP 6.14, HBA 5, HBD 1, PSA 66.57, QED 0.38
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-DKXQDJALSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1
InChIKey: XLFYOIVELARSKP-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.5, ALogP 4.99, HBA 5, HBD 3, PSA 92.93, QED 0.44
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Br)c(O)c1)nn2C1CCCC1
InChIKey: LVUGPVDXTSJQQD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 374.24, ALogP 3.66, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: CJMMCIXRPVLDBH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 287.3, ALogP 2.5, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-SSDOTTSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): COc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1OC
InChIKey: WLLDKVYCGDHDLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 327.39, ALogP 2.85, HBA 7, HBD 1, PSA 88.08, QED 0.8
Compound (SMILES): COc1ccc(-c2nn(C[C@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-JTQLQIEISA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant PI4Kbeta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C[C@@H](C)CO)c3ncnc(N)c23)cc1OC
InChIKey: ORVLOIUKTHUQPU-SNVBAGLBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 343.39, ALogP 1.72, HBA 8, HBD 2, PSA 108.31, QED 0.7
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CCc1ccccc1
InChIKey: YFPORDWIOKIJNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 365.44, ALogP 4.47, HBA 5, HBD 1, PSA 69.62, QED 0.51
Compound (SMILES): NC(=O)Cn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: IJWIFRLVNMBBGB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 318.34, ALogP 1.71, HBA 6, HBD 2, PSA 112.71, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3c(ccn3C)c2)c2c(N)ncnc21
InChIKey: SPUWUOGLPPVXCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 306.37, ALogP 3.15, HBA 6, HBD 1, PSA 74.55, QED 0.62
Compound (SMILES): Cn1ccc2cc(-c3nn(C4CCCC4)c4ncnc(N)c34)ccc21
InChIKey: LQIVXZFCXIBJSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 332.41, ALogP 3.68, HBA 6, HBD 1, PSA 74.55, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]ncc3c2)c2c(N)ncnc21
InChIKey: SNHKARUQVBJTQS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): COc1ccc(-n2c(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: NSPLCYNFENUCGD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 6.44, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCC6)ncn4-5)CC3)cccc2n1
InChIKey: XTTVYRBLHGZCPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 508.63, ALogP 3.83, HBA 7, HBD 0, PSA 66.73, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-NVQXNPDNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@](CN3CCCC3=O)(c3ccccc3)O2)CC1
InChIKey: AOZOBKDTJZCKJE-GJZUVCINSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.57, ALogP 2.71, HBA 6, HBD 0, PSA 54.48, QED 0.65
Compound (SMILES): Nc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: XAXRETYEKMHBIX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2686 nM (pChEMBL 5.570000171661377)
Descriptors: MW 386.43, ALogP 5.66, HBA 5, HBD 2, PSA 89.35, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)cc1
InChIKey: SJDIGYUJVHXLGI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 1323 nM (pChEMBL 5.880000114440918)
Descriptors: MW 385.44, ALogP 6.38, HBA 4, HBD 1, PSA 63.33, QED 0.39
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: KLQFQJDEPBUNAK-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 302.31, ALogP 1.44, HBA 7, HBD 3, PSA 115.87, QED 0.67
Compound (SMILES): N#CCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: XVTLRUAQTJKQLQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 312.31, ALogP 2.22, HBA 7, HBD 2, PSA 113.64, QED 0.71
Compound (SMILES): N#CCCCCn1nc(-c2ccc(F)c(O)c2)c2c(N)ncnc21
InChIKey: DAXOOIRHYYCDDH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 716 nM (pChEMBL 6.139999866485596)
Descriptors: MW 326.34, ALogP 2.61, HBA 7, HBD 2, PSA 113.64, QED 0.7
Compound (SMILES): COc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: ULLIAFSPUSWCIL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 339.4, ALogP 3.21, HBA 7, HBD 1, PSA 88.08, QED 0.79
Compound (SMILES): CCOc1ccc(-c2n[nH]c3ncnc(N)c23)cc1OC
InChIKey: UVDQTDYLJGKKKD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 285.31, ALogP 2.01, HBA 6, HBD 2, PSA 98.94, QED 0.76
Compound (SMILES): CCOc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC
InChIKey: AMERZUAKIAGPBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 327.39, ALogP 3.06, HBA 7, HBD 1, PSA 88.08, QED 0.77
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2CC1CC1
InChIKey: NZYYLYBHKWTPIP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 315.38, ALogP 3.64, HBA 5, HBD 1, PSA 69.62, QED 0.63
Compound (SMILES): CC(C)CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: ODWVHXIVPROZCG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 331.42, ALogP 4.27, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3[nH]ncc3c1)nn2C1CCCC1
InChIKey: XOKCNIACFBBJGV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3c(N)n[nH]c3c2)c2c(N)ncnc21
InChIKey: QBPMDFDPUIVKQA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 308.35, ALogP 2.11, HBA 7, HBD 3, PSA 124.32, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: ULPBTMCLMXCXEB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 293.33, ALogP 2.53, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): O=C(O)c1ccc(C(=O)/C(=C\c2ccc(F)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc1
InChIKey: VTLBOGLRMDPIDX-CIAFOILYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of GST-tagged recombinant Src after 20 mins by autoradiography
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 516.34, ALogP 6.35, HBA 5, HBD 1, PSA 97.51, QED 0.16
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCC6)ncn4-5)CC3)cccc2n1
InChIKey: DWJGZXZILMOEGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 522.65, ALogP 4.22, HBA 7, HBD 0, PSA 66.73, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-WNCULLNHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCVFJHZVTICJEK-YIXXDRMTSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 465.59, ALogP 3.1, HBA 6, HBD 0, PSA 54.48, QED 0.63
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc([N+](=O)[O-])cc4)n3)cc12
InChIKey: FHNSBIYBHXTXGH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2872 nM (pChEMBL 5.539999961853027)
Descriptors: MW 416.41, ALogP 5.98, HBA 6, HBD 1, PSA 106.47, QED 0.29
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCCCC5)cc4)n3)cc12
InChIKey: SWMIHBFCUYUTFG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2067 nM (pChEMBL 5.679999828338623)
Descriptors: MW 454.55, ALogP 7.07, HBA 5, HBD 1, PSA 66.57, QED 0.31
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCC1
InChIKey: KUMLEJXITHSWSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 299.31, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CNC1
InChIKey: VPSLBUMYCILBRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 300.3, ALogP 1.06, HBA 7, HBD 3, PSA 101.88, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2C1CCCC1
InChIKey: PQRFMBAACAPZPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 313.34, ALogP 3.04, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): C=CCn1nc(-c2ccc(OCC)c(OC)c2)c2c(N)ncnc21
InChIKey: GGBQGMRDBYCCLW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 325.37, ALogP 2.67, HBA 7, HBD 1, PSA 88.08, QED 0.7
Compound (SMILES): CCOc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1OC
InChIKey: AAHKGRWRYBCWDL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 353.43, ALogP 3.6, HBA 7, HBD 1, PSA 88.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3cn[nH]c3c1)nn2C1CCCC1
InChIKey: PSYXHVWBVRRNHD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 319.37, ALogP 3.07, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2cc(F)c3cn[nH]c3c2)c2c(N)ncnc21
InChIKey: VVLOLXBDTFEURK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 311.32, ALogP 2.67, HBA 6, HBD 2, PSA 98.3, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: UVFCDQJUKYMBAZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.35, ALogP 3.14, HBA 5, HBD 2, PSA 85.41, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C(=O)N6CCCCC6)ncn4-5)CC3)cccc2n1
InChIKey: CSKHOLSVNNTGRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Antagonist activity against human recombinant 5HT1D receptor expressed in CHO cells assessed as inhibition of 5HT-induced [35S]GTPgammaS binding by scintillation proximity assay
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 536.68, ALogP 4.61, HBA 7, HBD 0, PSA 66.73, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C[C@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-RBJSKKJNSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3CCCCCC3=O)(c3ccccc3)O2)CC1
InChIKey: HCKLMKILABOANU-UFHPHHKVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement [3H]prazosin of human recombinant Alpha-1D adrenergic receptor expressed in CHO cells by rapid filtration technique
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 479.62, ALogP 3.49, HBA 6, HBD 0, PSA 54.48, QED 0.61
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4ccc(N5CCOCC5)cc4)n3)cc12
InChIKey: SLWQLQNFZFZLSD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2942 nM (pChEMBL 5.53000020980835)
Descriptors: MW 456.52, ALogP 5.91, HBA 6, HBD 1, PSA 75.8, QED 0.36
Compound (SMILES): CC1CN(c2ccc(-c3nc(-c4ccc5oc6c(C(=O)O)cccc6c5c4)cs3)cc2)CC(C)O1
InChIKey: FCGRHUFSNGTRSH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibition of human recombinant LAR after 30 mins by spectrophotometry
Measurement: IC50 = 2144 nM (pChEMBL 5.670000076293945)
Descriptors: MW 484.58, ALogP 6.69, HBA 6, HBD 1, PSA 75.8, QED 0.31
Compound (SMILES): CC1CCC(n2nc(-c3ccc(F)c(O)c3)c3c(N)ncnc32)C1
InChIKey: MBPKPSDAPFPECJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 327.36, ALogP 3.28, HBA 6, HBD 2, PSA 89.85, QED 0.75