lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-UHFFFAOYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat muscarinic M1 receptor expressed in CHO cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc3oc(O)c(CCO)c(C)c2-3)cc1
InChIKey: AXWLVMDPTPBXMT-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.31, ALogP 2.4, HBA 6, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccc(F)cc1
InChIKey: NYWREHRGJLDICR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 15170 nM (pChEMBL 4.820000171661377)
Descriptors: MW 402.47, ALogP 5.13, HBA 3, HBD 2, PSA 46.28, QED 0.49
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1
InChIKey: QAIMUUJJAJBPCL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 340.43, ALogP 4.85, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: AYQBYSPEGRYKFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins in presence of Cy5-PGC1-alpha by HTRF co-activator assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Br)cc1)c1c(C)n[nH]c1O
InChIKey: VRCYCOGRLSIOPJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 363.22, ALogP 3.1, HBA 4, HBD 4, PSA 97.82, QED 0.57
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): Oc1ccnc2c1ccc1c(O)ccnc12
InChIKey: SLIBCJURSADKPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Allosteric modulation at human CCR8 transfected in COS7 cells assessed as [3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat muscarinic M2 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1ccc(-c2nnc3oc(O)c(CCO)c(C)c2-3)cc1
InChIKey: AXWLVMDPTPBXMT-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 300.31, ALogP 2.4, HBA 6, HBD 2, PSA 88.61, QED 0.77
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2
InChIKey: AYQBYSPEGRYKFA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 395.5, ALogP 4.36, HBA 4, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Cc1n[nH]c(O)c1C(c1ccc(Br)cc1)c1c(C)n[nH]c1O
InChIKey: VRCYCOGRLSIOPJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 11080 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.22, ALogP 3.1, HBA 4, HBD 4, PSA 97.82, QED 0.57
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): Oc1ccnc2c1ccc1c(O)ccnc12
InChIKey: SLIBCJURSADKPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.21, ALogP 2.19, HBA 4, HBD 2, PSA 66.24, QED 0.56
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 5715 nM (pChEMBL 5.239999771118164)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 7350 nM (pChEMBL 5.130000114440918)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1
InChIKey: KTHVBAZBLKXIHZ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.44, ALogP 3.85, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat muscarinic M5 receptor expressed in CHO cells
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): COc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1
InChIKey: IDEBMNCCBLHGNO-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12030 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.32, ALogP 1.27, HBA 7, HBD 2, PSA 114.08, QED 0.85
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P62344
Assay: MMV: CDPK1 Protein kinase inhibition assay using recombinant PfCDPK1, syntide 2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human recombinant muscarinic M1 receptor by HTS cell based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: MMV: KRS recombinant Plasmodium falciparum Lysyl-tRNA-synthetase, assay with yeast tRNA, ATP, and lysine and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Agonist activity at rat recombinant muscarinic M1 receptor by HTS cell based assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Agonist activity at rat recombinant muscarinic M2 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
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 = 1000 nM (pChEMBL 6)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): Nc1nc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: GMSVPBCCVMQLIL-UHFFFAOYSA-N
Target: Calcium-dependent protein kinase 4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IBS5
Assay: MMV: CDPK4 Protein kinase inhibition assay using recombinant PfCDPK4, syntide2 peptide substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.27, ALogP 3.09, HBA 4, HBD 2, PSA 63.83, QED 0.74
Compound (SMILES): CCOc1c(Cl)cc(CNCC(O)c2ccccc2)cc1OC
InChIKey: XVXWWBFSBXFBOS-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 335.83, ALogP 3.57, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Agonist activity at rat recombinant muscarinic M3 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Agonist activity at rat recombinant muscarinic M4 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Agonist activity at rat recombinant muscarinic M5 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human recombinant muscarinic M2 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human recombinant muscarinic M3 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human recombinant muscarinic M4 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at human recombinant muscarinic M5 receptor by HTS cell based assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor by calcium mobilization assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1nc(/N=N\c2cc(S(=O)(=O)O)c3cc([N+](=O)[O-])cc(S(=O)(=O)O)c3c2)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: CMVLDSZYDWJTCG-MRCUWXFGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 606.44, ALogP 2.49, HBA 13, HBD 5, PSA 293.55, QED 0.06
Compound (SMILES): CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1
InChIKey: ZBSSIYGXZQZYDM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 333.43, ALogP 1.94, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)CCN2CCc3ccccc3C2)cc1
InChIKey: RTIXNDCLLAJULP-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O14744
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.4, ALogP 3.38, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: GDLAPCMFJZNZHI-WQLSENKSSA-N
Target: Ribonucleotide reductase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q7LG56
Assay: holoenzyme assay: A diverse compound library from NCI Developmental Therapeutics Program (DTP) was subjected to a virtual screening process to identify potential RR inhibitors. The DTP library contains 2,000 different compounds. A novel ligand binding pocket on human RRM2 identified from the X-ray crystal structure (PDB 2UW2) was selected to identify potential inhibitor compounds that were in close proximity to the RRM1/RRM2 interface but distant from the dityrosyl-diiron center in order to avoid iron chelating side effects. This ligand binding pocket, which consists of 32 amino acid residues conserved among human and mouse RRM2 protein families, is in close proximity to the RRM1/RRM2 interface. The structure of the ligand binding pocket is set forth in FIG. 4. The pocket consists of helices α7, α8, and α10 at the C-terminal domain. The narrow interior end of the V-shaped pocket is lined up with hydrophobic residues near the back of dityrosyl diiron cluster center. Polar residues such as D271, R330, and E334 that are located near the open-end of the pocket may potentially interact with the flexible C-terminus. The pocket is lined mostly with interior hydrophobic residues with charged residues exposed to the surface.
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 380.38, ALogP 3.32, HBA 8, HBD 3, PSA 108.75, QED 0.21
Compound (SMILES): Cc1cccc(Nc2nccc3ccoc23)n1
InChIKey: PIFWWFCLORTAEY-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 225.25, ALogP 3.27, HBA 4, HBD 1, PSA 50.95, QED 0.73
Compound (SMILES): Brc1ccc2c(c1)CCNC2
InChIKey: URDGCPQHZSDBRG-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 701000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 212.09, ALogP 2.09, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): Brc1ccc2c(c1)CCN2
InChIKey: QEDCHCLHHGGYBT-UHFFFAOYSA-N
Target: Interleukin-17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q16552
Assay: TH17 Cytokine Inhibition ELISA: Human CD4+ T cells were differentiated to TH17 cells as described in the presence or absence of various concentrations of compounds in a final concentration of 0.1% DMSO in TexMACS medium. Supernatants were collected and stored at −20° C. until they were to be assayed for IL-17A, IL-17F, IL-17AF, IL-21 and/or IL-22 levels as determined by Ready-Set-Go ELISA kits (eBioscience) as per manufacturer's instructions. Endpoint absorbance was read at 450 nm and 570 nm according to manufacturer's instructions (eBioscience) using a microplate reader (Perkin Elmer). The percentage of cytokine inhibition was calculated with reference to DMSO treated cells and the IC50s were determined by GraphPad Prism software and presented in the table below.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 198.06, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Nc1cc(-c2ccccc2)ncn1
InChIKey: NYXYYBHDSNBGOS-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 171.2, ALogP 1.73, HBA 3, HBD 1, PSA 51.8, QED 0.71
Compound (SMILES): NCc1nc2ccccc2s1
InChIKey: VLBUERZRFSORRZ-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 T (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPD8
Assay: Binding affinity to full length N-terminal 6xHis-Smt3 tagged human Ube2T expressed in Escherichia coli BL21(DE3) by ITC
Measurement: Kd = 1300000 nM (pChEMBL 2.890000104904175)
Descriptors: MW 164.23, ALogP 1.75, HBA 3, HBD 1, PSA 38.91, QED 0.7
Compound (SMILES): NCc1cc2ccccc2s1
InChIKey: WKYFWFHTABURGB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of human CYP2A6 in baculovirus-infected insect cell system using coumarin 7 as substrate preincubated for 10 mins by fluorescence assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 163.24, ALogP 2.36, HBA 2, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): Nc1ccc(-c2c[nH]cn2)cc1
InChIKey: CENKJXADYBDCLM-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 430000 nM (pChEMBL 3.369999885559082)
Descriptors: MW 159.19, ALogP 1.66, HBA 2, HBD 2, PSA 54.7, QED 0.62
Compound (SMILES): NCc1ccc(-c2c[nH]cn2)cc1
InChIKey: HGIDLCJAORUXFC-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 173.22, ALogP 1.54, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): Nc1ccnc(-c2ccccc2)c1
InChIKey: CHVKPWIABFICLK-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 170.21, ALogP 2.33, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Nc1ccnc(-c2cccc(C#CCCO)c2)c1
InChIKey: FORDSOYHQBFBOM-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 238.29, ALogP 2.06, HBA 3, HBD 2, PSA 59.14, QED 0.79
Compound (SMILES): Nc1ccnc(-c2cccc(C#Cc3ccccc3)c2)c1
InChIKey: HQWVBEBSVKZWKG-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 270.33, ALogP 3.73, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Nc1cc(Cc2ccccn2)nc(-c2ccccc2)c1
InChIKey: WZEQSJJCKDZYHS-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 261.33, ALogP 3.32, HBA 3, HBD 1, PSA 51.8, QED 0.79
Compound (SMILES): Cc1cc(N2CCc3cc(Br)ccc3C2)c2ccccc2n1
InChIKey: ZNVWUCYUAVERRR-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 353.26, ALogP 4.87, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc2[nH]cc(CN3CCc4cc(Br)ccc4C3)c2c1
InChIKey: PAAGDNPGWLYLLT-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 371.28, ALogP 4.5, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): Clc1cc(Cl)cc(-c2ccc3c(c2)CCNC3)c1
InChIKey: YWRVJCYXNWGOSF-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 278.18, ALogP 4.31, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC1CCCCN1c1cccc(-c2ccc3c(c2)CCNC3)n1
InChIKey: ZSLVDHVVLFNSAX-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 307.44, ALogP 3.77, HBA 3, HBD 1, PSA 28.16, QED 0.92
Compound (SMILES): FC(F)(F)c1cccc(-c2ccc3c(c2)CCNC3)c1
InChIKey: XQPGJRYJIUWYCG-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 277.29, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): c1cc2c(cc1-c1cnc3c(c1)CCN3)CCNC2
InChIKey: RZYZZQBKJJEYGC-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 251.33, ALogP 2.36, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2)CC1
InChIKey: GFZHXMUKPAUUSO-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 307.44, ALogP 2.75, HBA 3, HBD 1, PSA 18.51, QED 0.92
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1
InChIKey: XSHJZXZIAWBGCX-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.44, ALogP 3.77, HBA 3, HBD 1, PSA 18.51, QED 0.86
Compound (SMILES): Cc1cccc(Nc2ccc(C#CC(C)(C)O)cc2)n1
InChIKey: KCYPEQGZOUORMP-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 266.34, ALogP 3.26, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): Cc1cccc(Nc2ccc(-c3ccc(N4CCNCC4)nc3)cc2)n1
InChIKey: NVWQTSFYXZCHPE-UHFFFAOYSA-N
Target: Acid-sensing ion channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC3
Assay: Inhibition of human ASIC3 expressed in HEK293 cells assessed as inhibition of acid-evoked current by manual patch-clamp electrophysiology assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 345.45, ALogP 3.61, HBA 5, HBD 2, PSA 53.08, QED 0.76