lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
InChIKey: HEXTXRMVMKIBQR-RZPFDVGOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.64, ALogP 4.65, HBA 6, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition of [125I]iodosulpiride binding to human Dopamine receptor D3
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) K1 cells stably expressing hERG measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Binding affinity for human 5-hydroxytryptamine 1F receptor 
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42263
Assay: Agonist activity at GluR3 expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B by spectrofluorimetry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y mutant
Measurement: Kd = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from human adrenergic alpha 2C10 receptor expressed in mouse LTK- cells
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of [125I]R91150 binding to human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) in Chinese hamster ovary (CHO) cells stable expressing hERG measured using IonWorks Barracuda automated patch clamp platform
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor 
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): CCn1nnc(-c2onc(O)c2CC(N)C(=O)O)n1
InChIKey: RKKOVPYSRPVXQY-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluR4 expressed in HEK293 cells by Fluo-4/Ca2+ assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.23, ALogP -0.99, HBA 9, HBD 3, PSA 153.18, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human recombinant matriptase 2 expressed in HEK293 cells in conditioned medium after 20 mins
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 LAI reverse transcriptase M41L/L210W/T215Y/M184V mutant
Measurement: Kd = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as blockade of capsaicin-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig ileum assessed as inhibition of (R)-alpha-methylhistamine-induced response
Measurement: Kd = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Inhibition of [3H]5-HT binding to human 5-hydroxytryptamine 7 receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of rapid delayed inward rectifying potassium current (IKr) measured using manual patch clamp assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc2c(OCCN3CCN(Cc4cccc5cccnc45)CC3)cccc2n1
InChIKey: RMCSKUADBRROSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity for human 5-hydroxytryptamine 2B receptor 
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.54, ALogP 4.29, HBA 5, HBD 0, PSA 41.49, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of human purified matriptase 2 catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as blockade of acid-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human recombinant histamine H3 receptor expressed in CHO-K1 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of [3H]mesulergine binding to human 5-hydroxytryptamine 2C receptor
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of long-lasting type calcium current (ICaL) in HEK293 cells  (alpha1C/beta2a/alpha2delta1) cells measured using IonWorks Barracuda automated patch clamp platform
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of human recombinant matriptase catalytic domain expressed in HEK293 cells after 20 mins
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Binding affinity to HIV1 reverse transcriptase M184V mutant assessed as L-3'-azido-NTP incorporation in nascent DNA
Measurement: Kd > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as blockade of capsaicin-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to rat Norepinephrine transporter
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in Chinese Hamster Ovary (CHO) K1 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Cysteine protease falcipain-2 in Plasmodium falciparum HB3 infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as blockade of acid-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MQSINFNDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of [3H]pyrilamine binding to human Histamine H1 receptor 
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of fast sodium current (INa) in HEK293 cells transfected with human Nav1.5 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Cysteine protease falcipain-2 in Plasmodium falciparum HB3-leuR1 mutant infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 58.5 nM (pChEMBL 7.230000019073486)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 in presence of 5 mM ATP by heteropolymeric DNA polymerase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-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 = 115820.8 nM (pChEMBL 3.940000057220459)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000835a RARA
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: A-type voltage-gated potassium channel KCND3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK17
Assay: Inhibition of transient outward potassium current (Ito) current in Chinese Hamster Ovary (CHO) K1 cells expressing human Kv4.3 measured using IonWorks Quattro automated patch clamp platform
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Cysteine protease falcipain-3 in Plasmodium falciparum HB3 infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 LAI reverse transcriptase wild type LAI by heteropolymeric DNA polymerase assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000835a RARB
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Cavia porcellus
UniProt: O35505
Assay: Inhibition of L-type calcium channel measured using whole-cell patch clamp in guinea pig ventricular myocytes
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Cysteine protease falcipain-3 in Plasmodium falciparum HB3-leuR1 mutant infected erythrocytes by Z-Phe-Arg-AMC substrate hydrolysis assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 pNL4-3 reverse transcriptase wild type pNL4-3 by heteropolymeric DNA polymerase assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@]23CN1C
InChIKey: GPLGAQQQNWMVMM-MYAJQUOBSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000835a RARG
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.6, ALogP 4.81, HBA 2, HBD 0, PSA 6.48, QED 0.62
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]NMS from muscarinic receptor M1 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant reverse transcriptase
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: GZTFUVZVLYUPRG-IZZDOVSWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 337.42, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]NMS from muscarinic receptor M2 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Displacement of [3H]NMS from muscarinic receptor M3 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat brain cathepsin B
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound concentration that causes 50 % inhibition of HIV-1 peptide-derived reverse transcriptase (RT) obtained from HIV-1-infected H9 cell cultures
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Displacement of [3H]NMS from muscarinic receptor M4 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig pancreas trypsin type IX-S using Boc-Gln-Ala-Arg-MCA substrate by 7-amino-4-methylcoumarin release based spectrofluorometry
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometry Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF cells. (Class of assay: confirmatory) 
Measurement: Potency = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Displacement of [3H]NMS from muscarinic receptor M5 in Sprague-Dawley rat brain homogenates after 60 mins by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibition of pig pancreas trypsin type IX-S
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 3196.5 nM (pChEMBL 5.5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat brain cathepsin B
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase catalytic subunit (SINGLE PROTEIN), Human herpesvirus 1 (strain KOS) (HHV-1) (Human herpes simplex virus1)
UniProt: P04292
Assay: Inhibition of HSV1 DNA polymerase by scintillation proximity assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of DNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibition of human liver cathepsin H
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of DNA polymerase alpha
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of matriptase (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: GLWHPRRGGYLLRV-XLPZGREQSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of DNA polymerase beta
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 507.18, ALogP 0.15, HBA 11, HBD 5, PSA 272.67, QED 0.13
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant HGFA (unknown origin) using Boc-QLR-AMC as substrate by chromogenic proteolytic assay
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant hepsin (unknown origin) using Boc-QAR-AMC as substrate by fluorescence assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Competitive inhibition of recombinant human cathepsin K expressed in Pichia pastoris using Z-FR-MCA as substrate by Dixon plot method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1
Compound (SMILES): c1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: QFXKXRXFBRLLPQ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Identification of Small Molecule Agonists of Stat Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.1, ALogP -0.2, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: GDBQQVLCIARPGH-ULQDDVLXSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using cbzFRamc substrate preincubated for 10 mins followed by addition of substrate and measured every 30 sec for 60 mins by fluorescence based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 426.56, ALogP 0.02, HBA 5, HBD 6, PSA 166.27, QED 0.1