lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1OCc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1OCc1ccccc1
InChIKey: RVMYVCIQVVJYCF-CIJWONOUSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 740.9
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(OCc2ccccc2)c1.O=C(O)/C=C/c1ccccc1C/C=C\c1cccc(OCc2ccccc2)c1
InChIKey: BMKBEFZPRCHQJC-LTZCYPJDSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 740.9
Compound (SMILES): Cc1cccc(/C=C/Cc2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1.Cc1cccc(C/C=C/c2cccc(/C=C/C(=O)O)c2)c1OCc1ccccc1
InChIKey: WJZJBPZRGCDCGN-ZNEPBPJASA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C/Cc2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1.Cc1cccc(C/C=C\c2ccc(/C=C/C(=O)O)cc2)c1OCc1ccccc1
InChIKey: CYUULCHVRDXJNY-QUYBWWKWSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 768.95
Compound (SMILES): Cc1cccc(/C=C\Cc2ccccc2C(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2C(=O)O)c1OCc1ccccc1
InChIKey: GDRCZUONPXRXLK-BWLWATFISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 716.87
Compound (SMILES): Cc1cccc(/C=C/Cc2ccccc2CC(=O)O)c1OCc1ccccc1.Cc1cccc(C/C=C/c2ccccc2CC(=O)O)c1OCc1ccccc1
InChIKey: DGUMRMKDMAGVGH-OYYIHLRQSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 744.93
Compound (SMILES): CC(=O)c1ccc(OCc2ccccc2)c(/C=C/Cc2ccccc2/C=C/C(=O)O)c1.CC(=O)c1ccc(OCc2ccccc2)c(C/C=C/c2ccccc2/C=C/C(=O)O)c1
InChIKey: OKLMYCGTRWAQPB-FEMGOWDTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 824.97
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1Oc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C\c1ccccc1Oc1ccccc1
InChIKey: POXDWTVLEBPXOH-QAGYWZPNSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 712.84
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1cccc(CO)c1OCc1c(Cl)cccc1Cl.O=C(O)/C=C/c1ccccc1C/C=C/c1cccc(CO)c1OCc1c(Cl)cccc1Cl
InChIKey: LGDRIDBTCHVHOS-ZDRZEBDISA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 938.73
Compound (SMILES): C[C@]12CC=C3[C@@H](CCC4=CC(=O)CCN43)C1CCC2=O.C[C@]12CCC3=C(CCC4=CC(=O)CCN43)C1CCC2=O
InChIKey: XYYYIKGTCDHCLS-OYNKKDFWSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 542.72
Compound (SMILES): C[C@]12CC=C3C4=C(CCC3[C@@H]1CCC2=O)NCCC4=O.C[C@]12CCC3=C(CCC4=C3C(=O)CCN4)[C@@H]1CCC2=O
InChIKey: DJEYGWAYDUMQDJ-ZYYYDXMESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition against 5 alpha R-2 in human prostate homogenate relative to finasteride
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 542.72
Compound (SMILES): O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1.O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1
InChIKey: QRLAGHDTOFFHIC-UMYPGWKJSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 528.65
Compound (SMILES): COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1.COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)O)cc1
InChIKey: CVGVDWJQBSBUCV-YLGBWCEESA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 588.7
Compound (SMILES): COc1cc(/C=C\Cc2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1.COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCc1ccccc1
InChIKey: XQGPFUQABWAMAT-PSDOXWGBSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Binding affinity for human prostanoid EP4 receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 800.95
Compound (SMILES): Fc1ccc([C@@H]2C[C@@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-LVNOANEXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-BIFQGRHQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): Fc1ccc([C@H]2C[C@H](N3CCNCC3)c3ccccc32)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIKey: YXZACEDAXBJXNU-TZTLEYIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 296.39, ALogP 3.31, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIKey: CDCWQTUTYGUWQU-CFHJNSESSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.51, ALogP 3.18, HBA 3, HBD 1, PSA 38.82, QED 0.8
Compound (SMILES): O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIKey: FZOYCYIDVSJNOK-RFPXDPOKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibition of [3H]5-HT transporter uptake in rat brain synaptosomes
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 408.52, ALogP 3.05, HBA 3, HBD 1, PSA 38.82, QED 0.83
Compound (SMILES): Cn1nc(-c2cnc3[nH]ccc3c2)c2c(N)ncnc21
InChIKey: PGXQNHGXDFCMOJ-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 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 265.28, ALogP 1.49, HBA 6, HBD 2, PSA 98.3, QED 0.54
Compound (SMILES): Cn1nc(-c2ccc3cc[nH]c3c2)c2c(N)ncnc21
InChIKey: RUQMPILTACLXOK-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 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): Nc1ncnc2[nH]nc(-c3ccc4c(c3)OCO4)c12
InChIKey: ZPULZIKXLVCVFG-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.24, ALogP 1.33, HBA 6, HBD 2, PSA 98.94, QED 0.68
Compound (SMILES): Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: HTPSIFNKXNIAJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 188.21, ALogP -0.97, HBA 4, HBD 1, PSA 82.16, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cn(Cc2ccccc2)ccc1=O
InChIKey: WIIFYOJVUKTZDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 45.2 nM (pChEMBL 7.340000152587891)
Descriptors: MW 264.31, ALogP 0.54, HBA 4, HBD 1, PSA 82.16, QED 0.88
Compound (SMILES): NC(=O)Cn1ccc(=O)c(S(N)(=O)=O)c1
InChIKey: KPMVFWOPKVMJQH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 231.23, ALogP -2.02, HBA 5, HBD 2, PSA 125.25, QED 0.62
Compound (SMILES): Cn1nc(-c2cc3ccccc3s2)c2c(N)ncnc21
InChIKey: XWPGTERWQLQPCG-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 281.34, ALogP 2.83, HBA 6, HBD 1, PSA 69.62, QED 0.58
Compound (SMILES): NS(=O)(=O)c1cn(-c2ncnc3[nH]cnc23)ccc1=O
InChIKey: IQLVJIAYLAHSSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 292.28, ALogP -0.85, HBA 7, HBD 2, PSA 136.62, QED 0.63
Compound (SMILES): Nc1cc(Cl)ccc1Oc1ccccc1
InChIKey: SXEBHIMOUHBBOS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 219.67, ALogP 3.71, HBA 2, HBD 1, PSA 35.25, QED 0.78
Compound (SMILES): CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: ZZSBPGIGIUFJRA-AKIDMACVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to FLT3 catalytic domain by KinomeScan kinase binding assay
Measurement: Kd = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 586.65, ALogP 5.4, HBA 7, HBD 2, PSA 97.96, QED 0.29
Compound (SMILES): O=c1[nH]nnc2sc3c(c12)CCCC3
InChIKey: GTRWBCRNNYLZNQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 207.26, ALogP 1.26, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): Cn1nnc2sc3c(c2c1=O)CCCC3
InChIKey: JRNMITOICVFZHK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 221.28, ALogP 1.27, HBA 5, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): Fc1cccc(Nc2ncnc3[nH]ncc23)c1
InChIKey: MOPUQFYNNVMCTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 7492 nM (pChEMBL 5.119999885559082)
Descriptors: MW 229.22, ALogP 2.24, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(-c5ccccc5)cc4)cc3)c2)cc1
InChIKey: VOJWGGTZIBFRLD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 721.72, ALogP 8.09, HBA 8, HBD 3, PSA 165.53, QED 0.07
Compound (SMILES): O=C(O)C(=O)c1ccc(OCc2ccc(COc3ccc(C(=O)C(=O)O)cc3)c(C(=O)Nc3ccc(Oc4ccc(SC(F)(F)F)cc4)cc3)c2)cc1
InChIKey: JJANBXHKBYNLKS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 745.68, ALogP 8.04, HBA 9, HBD 3, PSA 165.53, QED 0.05
Compound (SMILES): CCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: VIIXHWYAUWYXPH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 673.67, ALogP 6.99, HBA 8, HBD 3, PSA 165.53, QED 0.08
Compound (SMILES): CCCCCCc1ccc(Oc2ccc(NC(=O)c3cc(COc4ccc(C(=O)C(=O)O)cc4)ccc3COc3ccc(C(=O)C(=O)O)cc3)cc2)cc1
InChIKey: BPNMNVUNRAEHAO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HePTP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 729.78, ALogP 8.55, HBA 8, HBD 3, PSA 165.53, QED 0.04
Compound (SMILES): Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12
InChIKey: UQPMANVRZYYQMD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of DYRK3 in the presence of 5uM ATP
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 244.23, ALogP 1.82, HBA 5, HBD 3, PSA 92.51, QED 0.64
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 dimerization with TMR-labeled A/U-rich element of IL-2 by confocal fluctuation spectroscopy
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 230.22, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.58
Compound (SMILES): CCN(CC)C(=S)SC(C)C(=O)c1cc(Br)ccc1O
InChIKey: HVRHCSIDVDSPOZ-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 4438 nM (pChEMBL 5.349999904632568)
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: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
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): Nc1ncnc2[nH]nc(-c3ccccc3)c12
InChIKey: JPWZTNIDHIJKIS-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 = 10900 nM (pChEMBL 4.960000038146973)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
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 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 = 7700 nM (pChEMBL 5.110000133514404)
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 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 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 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 = 25000 nM (pChEMBL 4.599999904632568)
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 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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 239.28, ALogP 2.22, HBA 4, HBD 2, PSA 80.48, QED 0.68
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 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 = 15000 nM (pChEMBL 4.820000171661377)
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 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 = 680 nM (pChEMBL 6.170000076293945)
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 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 = 1700 nM (pChEMBL 5.769999980926514)
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: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 73078 nM (pChEMBL 4.139999866485596)
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 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 = 6400 nM (pChEMBL 5.190000057220459)
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 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 = 852 nM (pChEMBL 6.070000171661377)
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 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 = 550 nM (pChEMBL 6.260000228881836)
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 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 = 39 nM (pChEMBL 7.409999847412109)
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 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 = 523 nM (pChEMBL 6.28000020980835)
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 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.28, ALogP 1.33, HBA 7, HBD 2, PSA 99.08, QED 0.73
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: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B after 30 mins by spectrophotometry
Measurement: Ki = 18 nM (pChEMBL 7.75)
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: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5HT1E receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
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: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase after 60 mins fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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 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 = 50000 nM (pChEMBL 4.300000190734863)
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 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 = 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 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 = 9600 nM (pChEMBL 5.019999980926514)
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 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 = 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: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 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 = 3000 nM (pChEMBL 5.519999980926514)
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 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 = 2300 nM (pChEMBL 5.639999866485596)
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 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 = 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: 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): 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: IC50 = 10.9 nM (pChEMBL 7.960000038146973)
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: IC50 = 84.1 nM (pChEMBL 7.079999923706055)
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: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant mTOR by radioactive phosphotransfer assay in presence of 10 uM ATP
Measurement: IC50 = 766 nM (pChEMBL 6.119999885559082)
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 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 = 50000 nM (pChEMBL 4.300000190734863)
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 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 = 970 nM (pChEMBL 6.010000228881836)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
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): COc1cc(Nc2ncc([N+](=O)[O-])c(Nc3ccccc3C(N)=O)n2)cc(OC)c1OC
InChIKey: FLEAYYMORDPWAJ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
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 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 = 1800 nM (pChEMBL 5.75)
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 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 = 100000 nM (pChEMBL 4)
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 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 = 551 nM (pChEMBL 6.260000228881836)
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 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 = 140 nM (pChEMBL 6.849999904632568)
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 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 = 700 nM (pChEMBL 6.159999847412109)
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 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 = 100000 nM (pChEMBL 4)
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 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 = 735 nM (pChEMBL 6.130000114440918)
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 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 = 3600 nM (pChEMBL 5.440000057220459)
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 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 = 4500 nM (pChEMBL 5.349999904632568)
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 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 = 347 nM (pChEMBL 6.460000038146973)
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 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 = 239 nM (pChEMBL 6.619999885559082)
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 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 = 5900 nM (pChEMBL 5.230000019073486)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned catalytic domain of CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement [3H]8-OH-DPAT of human cloned 5HT1A receptor expressed in human HeLa cells by rapid filtration technique
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
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 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 = 100 nM (pChEMBL 7)
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 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 = 637 nM (pChEMBL 6.199999809265137)
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 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 = 80 nM (pChEMBL 7.099999904632568)
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 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 = 293 nM (pChEMBL 6.53000020980835)
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 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 = 271 nM (pChEMBL 6.570000171661377)
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 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 = 890 nM (pChEMBL 6.050000190734863)
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 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 = 1300 nM (pChEMBL 5.889999866485596)
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 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 = 6800 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 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 = 17000 nM (pChEMBL 4.769999980926514)
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 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 = 22000 nM (pChEMBL 4.659999847412109)
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 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 = 430 nM (pChEMBL 6.369999885559082)
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 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 = 1100 nM (pChEMBL 5.960000038146973)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in LLCPK cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 425.54, ALogP 3.99, HBA 6, HBD 0, PSA 46.42, QED 0.49