lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: CAWZRIXWFRFUQB-IOSLPCCCSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.21, ALogP -1.52, HBA 13, HBD 7, PSA 269.9, QED 0.2
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(F226A) human P2Y1 receptor.
Measurement: EC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate by capillary electrophoresis method
Measurement: Ki = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 2617 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Measure of Agonist Potency at human P2Y purinoceptor 6 (hP2Y6) stably expressed in 131N1 astrocytoma cell
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 1031
Compound (SMILES): O=S(=O)([O-])c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)[O-].[Na+].[Na+]
InChIKey: GEPAYBXVXXBSKP-SEPHDYHBSA-L
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 454.53, ALogP 3.82, HBA 8, HBD 2, PSA 133.46, QED 0.29
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51577
Assay: Antagonist activity against recombinant rat P2X purinoceptor 4 (P2X4) at 3 uM, expressed in Xenopus oocytes
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3963 nM (pChEMBL 5.4019999504089355)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: YOAHKNVSNCMZGQ-XPWFQUROSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at N-terminal HA epitope-tagged human P2Y2 receptor Y198A mutant expressed in human 1321N1 cells assessed as increase in intracellular calcium level
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 836.39, ALogP -2.45, HBA 25, HBD 10, PSA 433.97, QED 0.06
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(H277A) human P2Y1 receptor.
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y2 receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1031
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(K280A) human P2Y1 receptor.
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-TMP as substrate after 15 mins by capillary electrophoresis method
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  5230 nM (pChEMBL 5.281000137329102)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity evaluated as change in the level of cytosolic calcium in 1321N astrocytoma cells infected with a retrovirus encoding the human P2Y6 receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1031
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: pA2 value was evaluated against P2Y purinoceptor 1
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(Q307A) human P2Y1 receptor.
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using p-Nph-5'-AMP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 39900 nM (pChEMBL 4.400000095367432)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1641 nM (pChEMBL 5.789999961853027)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in 1321N1 cells assessed as PLC-mediated [3H]IP production
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1031
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Affinity at P2X purinoceptor 1 (P2X1) and the value is expressed as IC50
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(R310K) human P2Y1 receptor.
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q924C3
Assay: Competitive-inhibition of Wistar rat NPP1 using p-Nph-5'-TMP as substrate measured after 5 mins by UPLC method
Measurement: Ki = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Inverse agonist activity at GPR55 in human MDA-MB-231 cells assessed as reduction in cell viability incubated for 24 hrs by MTT assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in 1321N1 cells assessed as IP accumulation by SPA
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 2377.8 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1031
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Affinity at P2X purinoceptor 3 (P2X3) and the value is expressed as IC50
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(S314T) human P2Y1 receptor.
Measurement: EC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 using ATP as substrate assessed as inhibition constant incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63371
Assay: Agonist activity at rat P2Y6 receptor expressed in human 1321N1 cells assessed as increase in intracellular calcium concentration by dual-excitation spectrofluorimetric analysis
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1031
Compound (SMILES): CNc1ncnc2c1ncn2[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1
InChIKey: CCPLITQNIFLYQB-XLPZGREQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Binding affinity to human P2Y1 receptor
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 425.23, ALogP -0.26, HBA 10, HBD 5, PSA 198.38, QED 0.36
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(S317A) human P2Y1 receptor.
Measurement: EC50 = 1.88 nM (pChEMBL 8.729999542236328)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: XNOBOKJVOTYSJV-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 553.28, ALogP -0.91, HBA 15, HBD 7, PSA 279.13, QED 0.11
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human P2Y6 receptor expressed in human 1321N1 cells coexpressing phospholipase C-activating Gq protein assessed as [3H]inositol phosphate production
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1031
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(WT) human P2Y1 receptor in presence of MRS2179 (P<0.005)
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screening assay for antagonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4). (Class of assay: confirmatory) [Related pubchem assays: 1524 (Confirmation in triplicates.), 1510 (Primary screen.)]
Measurement: IC50 = 2016 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XCCTYIAWTASOJW-XVFCMESISA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in HEK293 cells coexpressing phospholipase C-activating Gi protein cells assessed as inhibition of forskolin induced [3H]cAMP production
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 404.16, ALogP -2.62, HBA 10, HBD 6, PSA 217.84, QED 0.27
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: Confirmation of Inhibitors and Activators of Purified Human alpha-Glucosidase Using an Alternate Red Fluorescent Substrate. (Class of assay: confirmatory) [Related pubchem assays: 1466, 1473 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 1031
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(F131A) human P2Y1 receptor in presence of MRS2179 (P<0.05)
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1031
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(H132A) human P2Y1 receptor in presence of MRS2179 (P<0.005)
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of His6-tagged recombinant human CDK2/cyclin E expressed in baculovirus infected Sf21 cells using histone H1 as substrate in the presence of gamma-32P-ATP by scintillation counter analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84
Compound (SMILES): C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: OSVMTWJCGUFAOD-KZQROQTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.41, ALogP 3.97, HBA 3, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1)Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: FMQURVHYTBGYSQ-UHFFFAOYSA-H
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 1031
Compound (SMILES): Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1.[Na+]
InChIKey: RRETZLLHOMHNNB-UHFFFAOYSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 3, PSA 126.56, QED 0.33
Compound (SMILES): CSc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WLMZTKAZJUWXCB-KQYNXXCUSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Compound was measured for the antagonism of the activation of phospholipase C in mutant(Y136A) human P2Y1 receptor in presence of MRS2179 (P<0.005)
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 473.3, ALogP -1.02, HBA 13, HBD 6, PSA 232.6, QED 0.16
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: FPPNZSSZRUTDAP-UWFZAAFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 378.41, ALogP 0.49, HBA 5, HBD 3, PSA 124.01, QED 0.5
Compound (SMILES): COc1ccc(OC)c2c1C(=O)C(Cl)=C(Cl)C2=O
InChIKey: DRGCWMGLVXZPIZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 287.1, ALogP 2.77, HBA 4, HBD 0, PSA 52.6, QED 0.84