lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1occ2c1C(=O)c1c(O)ccc(O)c1C2
InChIKey: TZUYDLKHNQUNKS-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: Inhibition of recombinant HuR RRM1/RRM2 domain assessed as protein interaction with TMR-labeled A/U-rich element of TNFalpha by confocal fluctuation spectroscopy
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 230.22, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c2[nH]c2cccc(Br)c21
InChIKey: IYKWFKKDLTZONH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human GST fused Pim1 expressed in Escherichia coli after 30 mins
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 313.15, ALogP 4.38, HBA 1, HBD 2, PSA 48.65, QED 0.5
Compound (SMILES): CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
InChIKey: HVRHCSIDVDSPOZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.34, ALogP 4.09, HBA 4, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN1CCCN=C1/C=C/c1cccc(O)c1
InChIKey: VRYKTHBAWRESFI-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 216.28, ALogP 2.14, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): O=C1CC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21
InChIKey: IDLAOWFFKWRNHB-UHFFFAOYSA-N
Target: MUS81-ECE1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P42892
Assay: Inhibition of human GST-tagged MUS81-ECE1 expressed in Escherichia coli BL21(DE3)Rosetta2 cells incubated for 15 mins by FRET based assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 283.93, ALogP 4.07, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: JPWZTNIDHIJKIS-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 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 211.23, ALogP 1.6, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): Nc1ccccc1C(=O)c1ccccc1
InChIKey: MAOBFOXLCJIFLV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: OXCDRCGLQPSXNL-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 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: YWFCZWIMKXLKJY-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1ccccc1-c1n[nH]c2ncnc(N)c12
InChIKey: CPMNKRVPHIWHLU-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 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 225.25, ALogP 1.91, HBA 4, HBD 2, PSA 80.48, QED 0.66
Compound (SMILES): Cc1cccc(-c2n[nH]c3ncnc(N)c23)c1C
InChIKey: AOJDXERKDPWWFJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.28, ALogP 2.22, HBA 4, HBD 2, PSA 80.48, QED 0.68
Compound (SMILES): O=c1c(/C=C/c2ccccc2)coc2ccccc12
InChIKey: OJOZCFQKBIPBPF-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A using pargyline as incubated for 20 mins measuring increase in emission signal at 310 nm multimode plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.28, ALogP 3.96, HBA 2, HBD 0, PSA 30.21, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: SODYJCMOYUIBII-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 267.34, ALogP 2.9, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): CC(C)n1nc(-c2ccc(O)cc2)c2c(N)ncnc21
InChIKey: KLQFKOVDEHUNHU-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 269.31, ALogP 2.36, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc(O)c3)c12
InChIKey: PHHVQWRVIMNMHB-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 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): NS(=O)(=O)C#Cc1ccccc1
InChIKey: ZZUZYEMRHCMVTB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 23280.9 nM (pChEMBL 4.630000114440918)
Descriptors: MW 181.22, ALogP 0.28, HBA 2, HBD 1, PSA 60.16, QED 0.58
Compound (SMILES): CC(C)n1cc(-c2cccc(O)c2)c2c(N)ncnc21
InChIKey: NIQJRFJYORDEIO-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 268.32, ALogP 2.97, HBA 5, HBD 2, PSA 76.96, QED 0.75
Compound (SMILES): Cc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: ZTWYTYUOHYGWSG-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 241.25, ALogP 1.62, HBA 5, HBD 3, PSA 100.71, QED 0.6
Compound (SMILES): Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: GRWJFKQBVQNWQW-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 255.28, ALogP 1.63, HBA 6, HBD 2, PSA 89.85, QED 0.69
Compound (SMILES): Cn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: MFRGGAROFRXKRT-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 320.15, ALogP 2.08, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): COc1ccc(-c2n[nH]c3ncnc(N)c23)cc1O
InChIKey: QPZURRPXZSPBJE-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 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.25, ALogP 1.32, HBA 6, HBD 3, PSA 109.94, QED 0.64
Compound (SMILES): COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1O
InChIKey: DINPOPQNCDTVPQ-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 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 271.28, ALogP 1.33, HBA 7, HBD 2, PSA 99.08, QED 0.73
Compound (SMILES): O=C(O)c1cccc2c1oc1ccc(-c3csc(-c4cc(Br)c(C(=O)[C@H](Cc5ccccc5)C(=O)O)c(Br)c4)n3)cc12
InChIKey: GNHGGGIKJQDMFD-QFIPXVFZSA-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 = 3574 nM (pChEMBL 5.449999809265137)
Descriptors: MW 705.38, ALogP 8.73, HBA 6, HBD 2, PSA 117.7, QED 0.12
Compound (SMILES): CCc1cc(C[C@H]2NC(=O)CN(CCCCOc3cccc(O)c3C(=O)OC)C2=O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: BKPFVUCQPXAMRL-HSZRJFAPSA-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 661.66, ALogP 2.92, HBA 9, HBD 4, PSA 200.08, QED 0.12
Compound (SMILES): Cl.Cn1c(=O)[nH]c2c([nH]c(=O)n2C)c1=N
InChIKey: QNNJWRQCDFPIQY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity to adrenergic Alpha-1D receptor
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 195.18, ALogP -1.63, HBA 5, HBD 3, PSA 99.43, QED 0.47
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(=O)C(C)C)n3)nc3c(Br)c(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)(C)C)C(=O)O
InChIKey: LLGDPTDZOVKFDU-XUHJSTDZSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human CatB after 60 mins fluorescence assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 869.84, ALogP 6.3, HBA 11, HBD 4, PSA 198.38, QED 0.14
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccccc3O)c12
InChIKey: SPCDTCWCGHTEOV-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 227.23, ALogP 1.31, HBA 5, HBD 3, PSA 100.71, QED 0.58
Compound (SMILES): Nc1ccc(-c2n[nH]c3ncnc(N)c23)cc1
InChIKey: LYIJURYCZAIAPJ-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1cccc(-c2n[nH]c3ncnc(N)c23)c1
InChIKey: VKOYIBJFFMYOHB-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 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 226.24, ALogP 1.18, HBA 5, HBD 3, PSA 106.5, QED 0.54
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c12
InChIKey: RVPXAELUZDRFLN-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 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): NNc1nc2ccc(F)cc2s1
InChIKey: QODXZESJVXQCSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 183.21, ALogP 1.72, HBA 4, HBD 2, PSA 50.94, QED 0.52
Compound (SMILES): Nc1ncnc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c12
InChIKey: LAMQNMITGABMLJ-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 256.23, ALogP 1.51, HBA 6, HBD 2, PSA 123.62, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2cccnc2)c2c(N)ncnc21
InChIKey: ZGFXAJBFDCMHTM-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.3, ALogP 2.05, HBA 6, HBD 1, PSA 82.51, QED 0.76
Compound (SMILES): CC(C)n1nc(-c2cncnc2)c2c(N)ncnc21
InChIKey: UAKWDILRCZKWFX-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 255.29, ALogP 1.45, HBA 7, HBD 1, PSA 95.4, QED 0.74
Compound (SMILES): NNc1nc2ccc(Cl)cc2s1
InChIKey: JBAIRAQEQLLZMN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-KDWADUSMSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O
InChIKey: KQTBMWSEIIBSGS-SLHNNEBYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 609.77, ALogP 3.26, HBA 5, HBD 4, PSA 119.64, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H]1CC[C@@H](NC(=O)Cc2ccccc2)C[C@H]2CC[C@@H](C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIKey: BOOCCBUATVVXCL-FCHANPDASA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of fluorescent SM5F peptide from His-tagged human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) cells by fluorescence polarization-based assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 573.74, ALogP 2.54, HBA 5, HBD 4, PSA 119.64, QED 0.39
Compound (SMILES): CC(C)n1nc(-c2cc(C=O)co2)c2c(N)ncnc21
InChIKey: CDJSZJDGHKEHCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 271.28, ALogP 2.06, HBA 7, HBD 1, PSA 99.83, QED 0.73
Compound (SMILES): Nc1ncnc2[nH]nc(C3CCc4ccccc4C3)c12
InChIKey: VTESNCUIXXLASG-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 265.32, ALogP 2.21, HBA 4, HBD 2, PSA 80.48, QED 0.71
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4ccccc4c3)c12
InChIKey: LQRSFPTVTRTRMP-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 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 261.29, ALogP 2.76, HBA 4, HBD 2, PSA 80.48, QED 0.55
Compound (SMILES): NNc1nc2c(Cl)cccc2s1
InChIKey: VATAQQYXLCOZEX-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.67, ALogP 2.24, HBA 4, HBD 2, PSA 50.94, QED 0.55
Compound (SMILES): c1cc(-c2cc(C3CCNCC3)n[nH]2)ccn1
InChIKey: VXNHTGWDWVCFSI-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 228.3, ALogP 1.94, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2nc(-c3ccc4oc5c(C(=O)O)cccc5c4c3)cs2)c1
InChIKey: IPDAFAFOOCIFDG-JXMROGBWSA-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 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 441.46, ALogP 6.17, HBA 5, HBD 2, PSA 100.63, QED 0.32
Compound (SMILES): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-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 440.42, ALogP 3, HBA 10, HBD 3, PSA 163.76, QED 0.33
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C
InChIKey: LVOBTCONHRNJJA-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 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 398.47, ALogP 4.01, HBA 8, HBD 2, PSA 117.18, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)c(O)c1)nn2Cc1ocnc1-c1ccccc1
InChIKey: ICPHLXAHKNXIGM-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 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.39, ALogP 3.62, HBA 8, HBD 2, PSA 115.88, QED 0.47
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1F
InChIKey: MNJNKKYCZKBVRY-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 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 301.33, ALogP 2.8, HBA 6, HBD 1, PSA 78.85, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: ZBTLTVIYBHYEHL-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 303.75, ALogP 3.02, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1N
InChIKey: JDOVRLNHIYWZKZ-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 298.35, ALogP 2.25, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): COc1cc(-c2nn(C(C)C)c3ncnc(N)c23)ccc1NC(C)CO
InChIKey: KAANTKMOHHINMM-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.43, ALogP 2.46, HBA 8, HBD 3, PSA 111.11, QED 0.62
Compound (SMILES): Nc1ccc(-c2nn(C3CCCC3)c3ncnc(N)c23)cc1O
InChIKey: ZHBTZVAVYLOIKW-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 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.36, ALogP 2.48, HBA 7, HBD 3, PSA 115.87, QED 0.49
Compound (SMILES): C=CCn1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: STUXLJREBRDEOX-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.35, ALogP 3.41, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): CC(C)n1nc(-c2ccc3ccccc3c2)c2c(N)ncnc21
InChIKey: CBWWAMHIIZVQTP-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 303.37, ALogP 3.81, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3occc3c2)c2c(N)ncnc21
InChIKey: AULCRCVNIWNUTH-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 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 293.33, ALogP 3.4, HBA 6, HBD 1, PSA 82.76, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3occc3c1)nn2C1CCCC1
InChIKey: IVPZQVJSLCFTTO-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.37, ALogP 3.94, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CC(C)n1nc(-c2ccc3nonc3c2)c2c(N)ncnc21
InChIKey: CYKWMIZUFXPHFW-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 295.31, ALogP 2.19, HBA 8, HBD 1, PSA 108.54, QED 0.6
Compound (SMILES): COC(=O)Nc1ccccc1C(=O)n1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: VZKISJPGSMVABO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 351.34, ALogP 0.36, HBA 7, HBD 2, PSA 137.56, QED 0.82
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4c(C)nnn4-5)CC3)cccc2n1
InChIKey: FFCUBEJNESQWBX-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1cn2c(n1)COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: HEHHNIMMUJHLIO-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 439.56, ALogP 4.29, HBA 6, HBD 0, PSA 46.42, QED 0.47
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C)c(C)n4-5)CC3)cccc2n1
InChIKey: VGJMSZYBBPAAOF-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 453.59, ALogP 4.6, HBA 6, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H]2CO[C@@](CN3C(=O)CC4(CCCC4)CC3=O)(c3ccccc3)O2)CC1
InChIKey: MZMIENIIBMNHDS-OOWIMERYSA-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 = 1.38 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.67, ALogP 3.8, HBA 7, HBD 0, PSA 71.55, QED 0.5
Compound (SMILES): CC(C)n1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21
InChIKey: ZLMVXCGWUJXFNP-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.2, ALogP 3.12, HBA 6, HBD 2, PSA 89.85, QED 0.74
Compound (SMILES): C[C@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-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 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): C[C@@H](CN)n1nc(-c2ccc(Cl)c(O)c2)c2c(N)ncnc21
InChIKey: NVHKWMBHTXQWRP-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.77, ALogP 1.95, HBA 7, HBD 3, PSA 115.87, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCC1
InChIKey: VEORWCZDRQSGJH-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.76, ALogP 3.16, HBA 6, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): COc1cc(-c2nn(C3CCCC3)c3ncnc(N)c23)ccc1N
InChIKey: ZTQOHJNXDAUMOA-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 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 324.39, ALogP 2.78, HBA 7, HBD 2, PSA 104.87, QED 0.72
Compound (SMILES): CC(C)n1nc(-c2cccc(CO)c2)c2c(N)ncnc21
InChIKey: ONSFTNRYQCNAAD-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 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 283.34, ALogP 2.15, HBA 6, HBD 2, PSA 89.85, QED 0.77
Compound (SMILES): CC(C)n1nc(-c2cccc(CC#N)c2)c2c(N)ncnc21
InChIKey: LQUXOZIJMPWQAA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2C1CCCC1
InChIKey: UHEDHNITFXEDER-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.41, ALogP 4.34, HBA 5, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: KBISPTKNKNERJS-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 351.41, ALogP 4.28, HBA 5, HBD 1, PSA 69.62, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c(N)ncnc21
InChIKey: DUQGHTXMYYQABR-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.33, ALogP 1.83, HBA 6, HBD 3, PSA 118.27, QED 0.52
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)CCO3)c2c(N)ncnc21
InChIKey: LNWUSIFVARIMOH-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 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.35, ALogP 2.59, HBA 6, HBD 1, PSA 78.85, QED 0.79
Compound (SMILES): CC(C)n1nc(-c2ccc3c(c2)OCCO3)c2c(N)ncnc21
InChIKey: LMVAHLFZGWUGNF-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 311.35, ALogP 2.43, HBA 7, HBD 1, PSA 88.08, QED 0.78
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnnn4-5)CC3)cccc2n1
InChIKey: SBDOPCIVOPZGMV-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 427.51, ALogP 2.78, HBA 8, HBD 0, PSA 72.2, QED 0.5
Compound (SMILES): CCOC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: ULXBTCAXCQWKDE-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 497.6, ALogP 4.16, HBA 8, HBD 0, PSA 72.72, QED 0.37
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nc(C(F)(F)F)cn4-5)CC3)cccc2n1
InChIKey: SKGSBVPKDPLIEF-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 493.53, ALogP 5, HBA 6, HBD 0, PSA 46.42, QED 0.4
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4cncn4-5)CC3)cccc2n1
InChIKey: MKKLXKXAAUILMN-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 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49
Compound (SMILES): Nc1nc2ccc(C(=O)c3c(F)cccc3Cl)cc2n1Cc1c(F)cccc1F
InChIKey: APWGKQAYROBBCL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 415.8, ALogP 4.97, HBA 4, HBD 1, PSA 60.91, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1
InChIKey: FQNKTJPBXAZUGC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 313.35, ALogP 3.17, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
InChIKey: MFAQYJIYDMLAIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 308.35, ALogP 2.84, HBA 6, HBD 3, PSA 105.64, QED 0.53
Compound (SMILES): Nc1ncnc2c1c(-c1ccn3ccnc3c1)nn2C1CCCC1
InChIKey: DTUMIKLOEHJGJT-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 319.37, ALogP 2.84, HBA 7, HBD 1, PSA 86.92, QED 0.61
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2C1CCCC1
InChIKey: UDUPSRWUDACGIS-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 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 329.79, ALogP 3.55, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCNC1
InChIKey: UBJGLXSFXKIIFY-SECBINFHSA-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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 330.78, ALogP 1.97, HBA 7, HBD 3, PSA 101.88, QED 0.66
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@H]1CCOC1
InChIKey: COAQRADEUYYCDG-VIFPVBQESA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc(CC#N)cc2)c2c(N)ncnc21
InChIKey: PJWDSDGNSMGWKJ-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 292.35, ALogP 2.72, HBA 6, HBD 1, PSA 93.41, QED 0.8
Compound (SMILES): CC(C)n1nc(-c2cccc(C#N)c2)c2c(N)ncnc21
InChIKey: YNOUNHICEHQLNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 278.32, ALogP 2.53, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(F)c(C#N)c2)c2c(N)ncnc21
InChIKey: VMZGXVLGNHMKLW-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 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): Nc1ncnc2c1c(-c1ccc3ncccc3c1)nn2C1CCCC1
InChIKey: DBZCDBKTCUKQPQ-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 330.4, ALogP 3.74, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2n1
InChIKey: ZNUODSNRAGKDRE-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 = 56 nM (pChEMBL 7.25)
Descriptors: MW 318.38, ALogP 3.51, HBA 6, HBD 1, PSA 82.51, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2ccc3nc(Cl)ccc3c2)c2c(N)ncnc21
InChIKey: QFUHCUNJMQVKME-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 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.8, ALogP 3.86, HBA 6, HBD 1, PSA 82.51, QED 0.56
Compound (SMILES): CC(C)n1nc(-c2cc3cc(C=O)ccc3s2)c2c(N)ncnc21
InChIKey: JDRPVJJOYKLLFH-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 337.41, ALogP 3.68, HBA 7, HBD 1, PSA 86.69, QED 0.58
Compound (SMILES): Clc1ccc2c(NCCCN3CCOCC3)ccnc2c1
InChIKey: YXFRGFRPDJRMHG-UHFFFAOYSA-N
Target: Fermitin family homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQL6
Assay: Inhibition of His6-tagged KIND1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence polarization method
Measurement: IC50 > 2500000 nM (pChEMBL 2.6019999980926514)
Descriptors: MW 305.81, ALogP 3.02, HBA 4, HBD 1, PSA 37.39, QED 0.86
Compound (SMILES): CC(=O)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: PUOXMWOHHZDZBP-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 467.57, ALogP 4.19, HBA 7, HBD 0, PSA 63.49, QED 0.41
Compound (SMILES): CO/N=C(\C)c1ncn2c1COc1c(CCN3CCN(c4cccc5nc(C)ccc45)CC3)cccc1-2
InChIKey: QUHVYHRTOAXCMZ-RUMWWMSVSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 496.62, ALogP 4.36, HBA 8, HBD 0, PSA 68.01, QED 0.29
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnc(C)n4-5)CC3)cccc2n1
InChIKey: LMIGPJJYYRXPJA-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 440.55, ALogP 3.69, HBA 7, HBD 0, PSA 59.31, QED 0.48
Compound (SMILES): Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
InChIKey: WFSLJOPRIJSOJR-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 489.54, ALogP 4.15, HBA 9, HBD 2, PSA 124.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2[C@@H]1CCOC1
InChIKey: COAQRADEUYYCDG-SECBINFHSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.76, ALogP 2.4, HBA 7, HBD 2, PSA 99.08, QED 0.75
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCCN1
InChIKey: IBSCAHNKEHRFKF-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 = 5470 nM (pChEMBL 5.260000228881836)
Descriptors: MW 344.81, ALogP 2.19, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Cl)c(O)c1)nn2CC1CCNC1
InChIKey: YJNVZAXZUDOAAI-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 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.81, ALogP 2.04, HBA 7, HBD 3, PSA 101.88, QED 0.67
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)c(F)c2)c2c(N)ncnc21
InChIKey: KKPLVYMQNDOYMQ-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 296.31, ALogP 2.67, HBA 6, HBD 1, PSA 93.41, QED 0.78
Compound (SMILES): CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21
InChIKey: UMZSNSKPDRINJC-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 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 279.31, ALogP 1.92, HBA 7, HBD 1, PSA 106.3, QED 0.77
Compound (SMILES): CC(=O)c1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1
InChIKey: GZMVQSNFLJUEMM-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 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 295.35, ALogP 2.86, HBA 6, HBD 1, PSA 86.69, QED 0.75
Compound (SMILES): CC(C)n1nc(-c2ccc3nccnc3c2)c2c(N)ncnc21
InChIKey: AGEIBLLCZVGHLI-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 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 305.35, ALogP 2.6, HBA 7, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): CC(C)n1nc(-c2cnc3nccnc3c2)c2c(N)ncnc21
InChIKey: OLYMWYHESNHWOK-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 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 306.33, ALogP 1.99, HBA 8, HBD 1, PSA 108.29, QED 0.6