lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 5519 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 2685 nM (pChEMBL 5.570000171661377)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1
InChIKey: SDLQZKJKHCYBOV-CWORAHIDSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.63, ALogP 4.98, HBA 3, HBD 2, PSA 83.47, QED 0.3
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3cccc(O)c3)c2n1
InChIKey: KFEIVJHPUHYGLV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 36.1 nM (pChEMBL 7.440000057220459)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: PIIUKKBKYNGKMK-NBJLRHFZSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: In vitro inhibitory activity was evaluated against thrombolytic enzyme plasmin
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): N=c1oc2c(O)cccc2cc1C(=O)Nc1cccc(O)c1
InChIKey: ZWHZPZUQLRMMME-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) assessed as reduction in S-tetralol-induced dehydrogenase activity by measuring NADPH level
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 296.28, ALogP 2.58, HBA 5, HBD 4, PSA 106.55, QED 0.58
Compound (SMILES): CCCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)(Oc1ccccc1)C(=O)O
InChIKey: REGUENFVHBQQHK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of PPAR-alpha/delta agonist from human Peroxisome proliferator activated receptor delta
Measurement: IC50 = 7232 nM (pChEMBL 5.139999866485596)
Descriptors: MW 499.61, ALogP 6.91, HBA 5, HBD 1, PSA 81.79, QED 0.22
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccc(O)cc3)c2n1
InChIKey: PZTAPFWQMIZJNG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 238.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 256.26, ALogP 1.54, HBA 5, HBD 4, PSA 108.05, QED 0.56
Compound (SMILES): Nc1nc(O)c2[nH]cc(C(CC(=O)O)c3ccccc3)c2n1
InChIKey: VEDWLJMIJINPSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 298.3, ALogP 1.85, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccsc3)c2n1
InChIKey: QDPMHXUWMPNTEQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: IELOKBJPULMYRW-NJQVLOCASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Competitive inhibition of PTP1B (1 to 298 residues) (unknown origin) using 60 uM DifMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 45610 nM (pChEMBL 4.340000152587891)
Descriptors: MW 530.79, ALogP 8.9, HBA 4, HBD 1, PSA 72.83, QED 0.17
Compound (SMILES): Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIKey: CULKYGOMWFATON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase against the enzyme from calf spleen in 1 mM phosphate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 274.71, ALogP 2.08, HBA 3, HBD 3, PSA 87.56, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
InChIKey: UJAUASVSBLUQKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc2cc(-c3ccccc3)[nH]c2c1
InChIKey: ZXYKMMPSNMXKBO-WPKXVAIUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.64, ALogP 5.73, HBA 3, HBD 3, PSA 99.26, QED 0.25
Compound (SMILES): Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: WSQCBOJFDSJLNS-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 411.5, ALogP 6.06, HBA 2, HBD 2, PSA 66.4, QED 0.55
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: OUEAEINSYRDRPI-XCXJXHAISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): C=CC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: HQIVDWCSVLHHIC-IGQOVBAYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 296.37, ALogP 0.97, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: KOGZUICFSKKHFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: In vitro binding affinity against rat neuropeptide Y2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.55, ALogP 4.72, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: In vitro binding affinity against rat neuropeptide Y2 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): CC(C)=CCN1Cc2cccc3nc(S)n(c23)C[C@H]1C
InChIKey: WTTIBCHOELPGFK-GFCCVEGCSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibitory activity against HIV rRT activity in HIV-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.43, ALogP 3.5, HBA 4, HBD 1, PSA 21.06, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
InChIKey: SJFOBBRNTWNCES-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.5, ALogP 5.5, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity to vasopressin V1a receptor
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: OHFLESATPONDTK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: Ki = 10.9 nM (pChEMBL 7.960000038146973)
Descriptors: MW 313.75, ALogP 2.94, HBA 5, HBD 3, PSA 111.61, QED 0.69
Compound (SMILES): Nc1nc(O)c2[nH]cc([C@@H](CC(=O)O)c3cccc(Cl)c3)c2n1
InChIKey: YDWZQOZLILLLMU-VIFPVBQESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside Phosphorylase from calf spleen at 50 mM PO4
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 332.75, ALogP 2.51, HBA 5, HBD 4, PSA 125.12, QED 0.58
Compound (SMILES): COc1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: IAUNACXRZSWWJT-QFIPXVFZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of [3H]-8-OH-DPAT towards 5-hydroxytryptamine 1A receptor in cloned mammalian receptor expressed in cultured cells or from rat whole brain.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.48, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro inhibitory activity against radioligand [3H]paroxetine binding to serotonin transporter (5-HTT) in rat midbrain tissue
Measurement: IC50 = 5.45 nM (pChEMBL 8.260000228881836)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC1(C)CCC=[N+]1[O-]
InChIKey: VCUVETGKTILCLC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 113.16, ALogP 1.14, HBA 1, HBD 0, PSA 26.07, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: QTPDOBNDVXWFTR-KPALQMBUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of [3H]- PGD-2 radioligand binding to prostaglandin D2 receptor on human platelet membrane
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 469.6, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1
InChIKey: BRIYUCWUDACJRB-SNQAVKKZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 6, HBA 5, HBD 2, PSA 108.19, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: MMKZDDDDODERSJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.71 nM (pChEMBL 8.770000457763672)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-AVWFULIKSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity towards human Somatostatin receptor type 2 (sst2) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): O=C1NS(=O)(=O)c2ccccc21
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 183.19, ALogP 0.12, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CC[C@H](CCc1ccccc1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: GLTBEVKCDJQDEE-FCGDIQPGSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 11.99 nM (pChEMBL 7.920000076293945)
Descriptors: MW 360.45, ALogP 2.03, HBA 4, HBD 3, PSA 101.65, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: TXXPTEJSSVMAFL-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Berlin/10/04(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 0.2 nM [3H]paroxetine binding to Serotonin transporter
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccco1
InChIKey: XHXFSCFVKOCKSR-XFXZXTDPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): C=CCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: UHCPLNBCYFXVSL-PUHATCMVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.48, ALogP 5.08, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: IPYQHDGIOUODBE-KKUQBAQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.5, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.58
Compound (SMILES): CCCN1CCC(c2cccc(O)c2)C1
InChIKey: WPYVGSUSOOZONM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to human dopamine D3 receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 205.3, ALogP 2.59, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: BTLVDELGQBAEOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-GPXOXTDOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for human mineralocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for affinity against 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT in homogenized rat brain tissue
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Oc1cccc2cccnc12
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
Target: Glutamine synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P15104
Assay: Ability to induce human glutamine synthetase in skeletal muscle cells
Measurement: EC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GHBCSFBTMZBWKU-CTNGQTDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): Cc1c(CNc2ccccc2Cl)cnc2nc(N)nc(N)c12
InChIKey: KJZRLZPNYSLYNT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): c1ccc(CCCCN2CCN(c3cccc4c3OCCO4)CC2)cc1
InChIKey: ZKRPGPXPNMTYOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 352.48, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.74
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: GTEYGWXMYSXCRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 385.44, ALogP 2.15, HBA 5, HBD 1, PSA 54.04, QED 0.85
Compound (SMILES): C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: OXGUCUVFOIWWQJ-HQBVPOQASA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of dengue virus NS5 RNA dependent RNA polymerase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 448.38, ALogP 0.49, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): O=C(O)CCN1Cc2ccccc2C1=O
InChIKey: QMNYVASLMSOSFP-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 205.21, ALogP 1.12, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)c2c1C
InChIKey: HLFGYAZPYDYTFN-WKILWMFISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 336.44, ALogP 3.96, HBA 4, HBD 3, PSA 73.83, QED 0.68
Compound (SMILES): Cc1nc2nc(-c3ccccc3)[nH]c(N[C@H](C)c3ccccc3)c-2c1C
InChIKey: UEHRRIBODAEUFE-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.45, ALogP 5.37, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: OYVFJKVYVDYPFV-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.62, ALogP 6.81, HBA 3, HBD 0, PSA 7.12, QED 0.32
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4cnccc34)nc21
InChIKey: LUYCFGBPBPYQHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition against HIV-1 mutant G190A reverse transcriptase at 1 mM
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 370.42, ALogP 3.77, HBA 5, HBD 1, PSA 78.01, QED 0.58
Compound (SMILES): NC(=O)c1cccc(N)c1
InChIKey: GSCPDZHWVNUUFI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 9005 nM (pChEMBL 5.050000190734863)
Descriptors: MW 136.15, ALogP 0.37, HBA 2, HBD 2, PSA 69.11, QED 0.55
Compound (SMILES): CCN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: MNQDKWZEUULFPX-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.59, ALogP 6.25, HBA 3, HBD 0, PSA 7.12, QED 0.37
Compound (SMILES): Nc1nc2c(Cc3cccnc3)c[nH]c2c(=O)[nH]1
InChIKey: DOHVAKFYAHLCJP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 241.25, ALogP 0.82, HBA 4, HBD 3, PSA 100.45, QED 0.62
Compound (SMILES): CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
InChIKey: VZBILKJHDPEENF-UHFFFAOYSA-M
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 74800 nM (pChEMBL 4.130000114440918)
Descriptors: MW 365.55, ALogP 5.7, HBA 3, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N[C@@H]3CCCCNC3=O)c2c1C
InChIKey: AWPURNFXMIKEIM-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibitory activity against binding of the [3H]CGS-21680 to human A2a receptor (hA2a) radioligands using competition binding assay
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 349.44, ALogP 3.32, HBA 4, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-SANMLTNESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transcriptional activation of reporter assay by PPAR gamma receptor in CV-1 cells
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Cc1oc(-c2cccs2)nc1CCOc1ccc(CC(C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: KWSPYUOBNIMILB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity for human peroxisome proliferator activated receptor alpha
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 463.56, ALogP 5.8, HBA 6, HBD 1, PSA 81.79, QED 0.32
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChIKey: PFTAWBLQPZVEMU-DZGCQCFKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIOCOJFPGCXNKL-ZKZXETMPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 at 20 ug/ml by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 893.01, ALogP -1.74, HBA 12, HBD 12, PSA 375.84, QED 0.04
Compound (SMILES): NC1=Nc2cccc3cccc(c23)N1
InChIKey: UNDUSVBXIVZGOQ-UHFFFAOYSA-N
Target: Na(+)/H(+) antiporter NhaA (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P13738
Assay: Antiporter activity in Escherichia coli K12 wild type EcNhaA H225R mutant assessed as effect on sodium chloride-induced pH changes by acridine orange fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 183.21, ALogP 2.21, HBA 3, HBD 2, PSA 50.41, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1
InChIKey: DBCKRBGYGMVSTI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity to human beta2-adrenoceptor by radioligand binding assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.61, ALogP 2.49, HBA 7, HBD 3, PSA 108.49, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-RGYGYFBISA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Binding affinity to GST-tagged PKCdelta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccccc34)nc21
InChIKey: JKEVDPUWXLGMPH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition against HIV-1 mutant G190A reverse transcriptase at 1 mM
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.43, ALogP 4.37, HBA 4, HBD 1, PSA 65.12, QED 0.57
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cc[nH]c3)nc21
InChIKey: GNMFKYCBSKMWKN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.37, ALogP 3.22, HBA 4, HBD 1, PSA 65.12, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3c[nH]c4ccc(OC)cc34)nc21
InChIKey: FAUYKFLHHWFNGE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition against HIV-1 mutant G190A reverse transcriptase at 1 mM
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 399.45, ALogP 4.38, HBA 5, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: In vitro inhibition of mouse Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1543 nM (pChEMBL 5.809999942779541)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@](C)(Oc2ccccc2)C(=O)O)cc1
InChIKey: JSTSZHVRXHMZQK-MUUNZHRXSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transcriptional activation of reporter assay by human Peroxisome proliferator activated receptor delta in CV-1 cells
Measurement: EC50 = 3014 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.53, ALogP 5.74, HBA 5, HBD 1, PSA 81.79, QED 0.33
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CN2CCCC[C@H](NS(=O)(=O)Cc3ccccc3)C2=O)C1O
InChIKey: PIIUKKBKYNGKMK-NBJLRHFZSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity was evaluated against human trypsin
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 480.59, ALogP -0.72, HBA 6, HBD 5, PSA 168.92, QED 0.25
Compound (SMILES): O=C(O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1
InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.24, ALogP 2.19, HBA 3, HBD 1, PSA 74.68, QED 0.85
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccsc3)c2n1
InChIKey: QDPMHXUWMPNTEQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 246.29, ALogP 1.9, HBA 5, HBD 3, PSA 87.82, QED 0.64
Compound (SMILES): Nc1nc2c(Cc3cccc(Cl)c3)c[nH]c2c(=O)[nH]1
InChIKey: CULKYGOMWFATON-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from calf spleen in 50 mM phosphate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.71, ALogP 2.08, HBA 3, HBD 3, PSA 87.56, QED 0.67
Compound (SMILES): Nc1nc(O)c2[nH]cc(Cc3ccccc3Cl)c2n1
InChIKey: UJAUASVSBLUQKK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte PNP
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 274.71, ALogP 2.49, HBA 4, HBD 3, PSA 87.82, QED 0.67
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccccc1
InChIKey: PAUIGLFJCJDVFW-VJTSUQJLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.49, ALogP 5.49, HBA 3, HBD 1, PSA 38.05, QED 0.64
Compound (SMILES): COc1cc2c(cc1S(=O)(=O)N[C@@H]1[C@@H]3CC[C@@H](C3)[C@H]1C/C=C\CCCC(=O)O)oc1ccccc12
InChIKey: OUEAEINSYRDRPI-XCXJXHAISA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Inhibition of cAMP formation by carbacyclin in Prostaglandin I2 receptor (IP) assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 497.61, ALogP 5.49, HBA 5, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1
InChIKey: KOGZUICFSKKHFC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: In vitro binding affinity against rat neuropeptide Y4 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.55, ALogP 4.72, HBA 5, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)[C@H]4CCCO4)CC3)sc1CCO2
InChIKey: PQAHPKKBCMEGKW-LJQANCHMSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: In vitro binding affinity against rat neuropeptide Y4 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.57, ALogP 3.88, HBA 6, HBD 1, PSA 63.69, QED 0.8
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)Cc1ccc(F)cc1
InChIKey: SJFOBBRNTWNCES-AFESJLNVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 420.5, ALogP 5.5, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChIKey: WRNXUQJJCIZICJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.55, ALogP 5.29, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: FJUKDAZEABGEIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Tested for binding affinity against 5-hydroxytryptamine 1A receptor from rat frontal cortical regions using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 383.47, ALogP 3.02, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): N#CCC(c1cccc(Cl)c1)c1c[nH]c2c(O)nc(N)nc12
InChIKey: OHFLESATPONDTK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 313.75, ALogP 2.94, HBA 5, HBD 3, PSA 111.61, QED 0.69
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(Cl)cc1)N2
InChIKey: PRQICMQRAXJOCP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter
Measurement: IC50 = 5.14 nM (pChEMBL 8.289999961853027)
Descriptors: MW 279.77, ALogP 2.74, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2
InChIKey: HQXXRDHSJOKBAP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 263.31, ALogP 2.22, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1NS(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: QTPDOBNDVXWFTR-KPALQMBUSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: In vitro inhibition of cAMP formation evoked by prostaglandin D2 receptor in human platelets
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.6, ALogP 5.37, HBA 4, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): COC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: MMKZDDDDODERSJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhibition of 0.5 nM [3H]nisoxetine binding
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 273.38, ALogP 2.73, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NPJIOCBFOAHEDO-AVWFULIKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 (sst3) using Tyr11-[125I]-SRIF as radioligand was determined in CHO cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 808.98, ALogP 1.97, HBA 8, HBD 8, PSA 227.85, QED 0.1
Compound (SMILES): O=C1NS(=O)(=O)c2ccccc21
InChIKey: CVHZOJJKTDOEJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay
Measurement: Ki = 18540 nM (pChEMBL 4.730000019073486)
Descriptors: MW 183.19, ALogP 0.12, HBA 3, HBD 1, PSA 63.24, QED 0.62
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: TXXPTEJSSVMAFL-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase in Influenza A virus A/Rheinland-Pfalz/3911/03(H3N2) using Na-star as substrate preincubated for 10 to 30 mins followed by substrate addition measured after 10 to 30 mins by chemiluminescence-based assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 326.4, ALogP 0.33, HBA 4, HBD 5, PSA 137.53, QED 0.34
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of 0.5 nM [3H]nisoxetine binding toNorepinephrine transporter
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccco1
InChIKey: XHXFSCFVKOCKSR-XFXZXTDPSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 239.23, ALogP 2.62, HBA 4, HBD 0, PSA 51.8, QED 0.6
Compound (SMILES): C=CCC[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: UHCPLNBCYFXVSL-PUHATCMVSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for human mineralocorticoid receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.48, ALogP 5.08, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: IPYQHDGIOUODBE-KKUQBAQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.5, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.58
Compound (SMILES): Cc1c(CN(C)c2ccc(Cl)cc2)cnc2nc(N)nc(N)c12
InChIKey: BTLVDELGQBAEOL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 328.81, ALogP 2.79, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-GPXOXTDOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(S(C)(=O)=O)c2)C1
InChIKey: GZVBVBMMNFIXGE-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at low affinity state expressed in HEK293 cells
Measurement: Ki = 3884 nM (pChEMBL 5.409999847412109)
Descriptors: MW 281.42, ALogP 2.68, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): Oc1cccc2cccnc12
InChIKey: MCJGNVYPOGVAJF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 145.16, ALogP 1.94, HBA 2, HBD 1, PSA 33.12, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: ZYRBSUDYHJGRMJ-KMDXXIMOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 5.73, HBA 4, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): CC(C)(O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GHBCSFBTMZBWKU-CTNGQTDRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with 3XGRE-promoter luciferase plasmid construct assessed as induction of receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 340.44, ALogP 4.53, HBA 3, HBD 1, PSA 38.05, QED 0.87
Compound (SMILES): C[C@H](O)[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: GZUNIDQZQNDLTI-VIZZQPHQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 326.42, ALogP 4.14, HBA 3, HBD 1, PSA 38.05, QED 0.9
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)cc1
InChIKey: LMWKGVHGBOZNCF-VJTSUQJLSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 406.48, ALogP 5.63, HBA 3, HBD 1, PSA 38.05, QED 0.61
Compound (SMILES): COc1ccccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: DGGYLBYPEWHPKL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 310.36, ALogP 2.12, HBA 7, HBD 3, PSA 111.97, QED 0.68
Compound (SMILES): O=C(NCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: GTEYGWXMYSXCRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-HT1A receptor expressed in CHO cells assessed as inhibition constant
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 385.44, ALogP 2.15, HBA 5, HBD 1, PSA 54.04, QED 0.85