lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 7603.1 nM (pChEMBL 5.119999885559082)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 = 26171 nM (pChEMBL 4.579999923706055)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 21341.7 nM (pChEMBL 4.670000076293945)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 8294.3 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at human P2Y12R expressed in HEK293 cells assessed as inhibition of MeSADP-induced cAMP production preincubated for 0.5 hrs followed by MeSADP stimulation by cAMP-glo analysis
Measurement: IC50 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: PDSP Secondary Binding target: SLC6A3 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 518.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1295.39 nM (pChEMBL 5.889999866485596)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: FPR3
Measurement: IC50 = 3750.52 nM (pChEMBL 5.429999828338623)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4878.5 nM (pChEMBL 5.309999942779541)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human P2Y12 assessed as inhibition constant
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIKey: OEKWJQXRCDYSHL-FNOIDJSQSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9EPX4
Assay: Antagonist activity at P2Y12 receptor in platelet-rich plasma of male Sprague-Dawley rat assessed as inhibition of VASP phosphorylation at Ser239 pretreated for 10 mins followed by PGE1/ADP addition measured after 10 mins by ELISA
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 522.58, ALogP 2.01, HBA 11, HBD 4, PSA 138.44, QED 0.23
Compound (SMILES): Nc1ncnc2occ(-c3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)c12
InChIKey: KNDPXYAMINMLED-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 431.35, ALogP 5.27, HBA 5, HBD 3, PSA 106.07, QED 0.38
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O
InChIKey: OZYHJYRSCKCZKX-WSVATBPTSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of 3'-processing activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 436.22, ALogP 4.2, HBA 5, HBD 2, PSA 96.6, QED 0.36
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJKOYZFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-RDTXWAMCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1CCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-QFBILLFUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine uptake at human DAT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding constant for MERTK kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 2.45, HBA 4, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(F)c1C
InChIKey: SQKSQRKXCFBFLF-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Cc1c(-c2cccc(OCCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: WWIQHIRTDVHNNM-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 645.63, ALogP 6.05, HBA 7, HBD 2, PSA 116.55, QED 0.14
Compound (SMILES): Cc1c(-c2cccc(OCCCCC(=O)O)c2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: VUFHHJKMMITIBF-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]tyr5,D-Leu6,NMeLeu7-GnRH from human cloned GnRH receptor expressed in RBL cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 631.6, ALogP 5.66, HBA 7, HBD 2, PSA 116.55, QED 0.15
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-QZTJIDSGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CN
InChIKey: RQRGTZIPGLRQOJ-GUYCJALGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2CO[C@H]1CN
InChIKey: BHTUHPLMWNGSLY-IRXDYDNUSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): Cc1ccccc1O[C@@H]1c2ccccc2CO[C@@H]1CN
InChIKey: BHTUHPLMWNGSLY-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 269.34, ALogP 2.97, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KDOFPFPSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IRXDYDNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: WINONEAFBRSOAL-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 303.79, ALogP 3.58, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1ccccc1C(F)(F)F
InChIKey: DKMITNDZRUDDGX-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 337.34, ALogP 3.94, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-RTBURBONSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): Cc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CN
InChIKey: RQRGTZIPGLRQOJ-CXAGYDPISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 269.34, ALogP 3.08, HBA 3, HBD 1, PSA 44.48, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ROUUACIJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@H]1OCc2ccccc2[C@@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-MSOLQXFVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(C)cccc1F
InChIKey: FTTNLGGOMYVLOP-WMZOPIPTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.36, ALogP 3.37, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1c(F)cccc1C(F)(F)F
InChIKey: ULFUJAQEYUFVSH-HOTGVXAUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin uptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.33, ALogP 4.08, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CNC[C@H]1CCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: CBIWVBLPTDWHKB-APWZRJJASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.4, ALogP 3.9, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: AROKURNCLIVVKP-KSSFIOAISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 283.37, ALogP 3.34, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@H]1Oc1ccccc1C
InChIKey: FHNHVNKWEHYJDJ-ZWKOTPCHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.37, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CCc1ccccc1O[C@H]1c2ccccc2OC[C@H]1CNC
InChIKey: VVQIWKYSMSGPNS-DNVCBOLYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CCc1ccccc1O[C@@H]1c2ccccc2OC[C@@H]1CNC
InChIKey: VVQIWKYSMSGPNS-KXBFYZLASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 297.4, ALogP 3.6, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): CNC[C@H]1COc2ccccc2[C@H]1Oc1ccccc1Cl
InChIKey: DZEOBMAMUUMJNJ-SJCJKPOMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.79, ALogP 3.69, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1cccc(C)c1C
InChIKey: JMYADEOPJFRDDM-OALUTQOASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 297.4, ALogP 3.54, HBA 3, HBD 1, PSA 30.49, QED 0.94
Compound (SMILES): CNC[C@@H]1OCc2ccccc2[C@@H]1Oc1ccc(O)cc1C
InChIKey: CGROONDICFFSDT-ROUUACIJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP32D6
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 299.37, ALogP 2.94, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)ccc2c1=O
InChIKey: CXPBQZMFIYKTNA-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RNase H function of recombinant reverse transcriptase using an 18-nt 3'-fluorescein-labeled RNA annealed to complementary 18-nt 5'-dabsyl-labeled DNA as substrate after 10 mins by fluorescence spectrometer analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.44, ALogP 3.5, HBA 6, HBD 2, PSA 99.84, QED 0.35
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
InChIKey: DEQANNDTNATYII-OULOTJBUSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in tetracycline-induced FLP-IN/T-REX 293 cells assessed as increase in intracellular calcium release by FLIPR assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 1019.26
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1
InChIKey: DOZOEVMWLCTNJB-OJRZISNZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity using 32P-labeled DNA as substrate after 1 hr by gel-based assay in presence of Mg2+
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 481.39, ALogP 2.61, HBA 8, HBD 4, PSA 171.2, QED 0.21
Compound (SMILES): CCn1cc(-c2ccnc3[nH]ccc23)c(-c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)n1
InChIKey: XMVDDSSINBJQNA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 490.49, ALogP 6.78, HBA 4, HBD 3, PSA 87.63, QED 0.25
Compound (SMILES): O=C(COc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Nc1ccccc1
InChIKey: PKMGSFYUCNVOOC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.39, ALogP 4.48, HBA 4, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): CSc1ccc(/C=C2\C=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: NEQPIGQSLNSVDO-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using [14C] arachidonic acid as substrate preincubated for 17 mins before substrate addition measured after 3 mins by thin-layer chromatographic analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 326.39, ALogP 4.96, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): O=C(O)CC1=C/C(=C\c2ccc(-c3ccccc3)cc2)c2ccc(F)cc21
InChIKey: VJDZAFANKNWYHT-XDHOZWIPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human OVCAR3 cells using [14C] arachidonic acid as substrate preincubated for 30 mins before substrate addition measured after 30 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.4, ALogP 5.91, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): S=c1[nH]nc(C2CCCCC2)o1
InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 184.26, ALogP 2.78, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): COc1ccc(Oc2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)nc2)CC3)cc1C(=O)O
InChIKey: MVBZNYMDBPDLIU-AVRDEDQJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.94, ALogP 4.41, HBA 6, HBD 3, PSA 100.91, QED 0.42
Compound (SMILES): C1Cc2[nH]nc(-c3nn[nH]n3)c2C1
InChIKey: LTQYSJKGRPGMPO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity against mouse GPR109a assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 176.18, ALogP 0.08, HBA 4, HBD 2, PSA 83.14, QED 0.64
Compound (SMILES): O=C(O)c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(Cl)cc2)CC3)cc1
InChIKey: LZIMXYHEOIMQGS-ZEQRLZLVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O02662
Assay: Agonist activity at dog beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.92, ALogP 4.89, HBA 3, HBD 3, PSA 69.56, QED 0.53
Compound (SMILES): COC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: KXCFNKMJVAQREM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.77, HBA 5, HBD 1, PSA 98.12, QED 0.51
Compound (SMILES): c1ccc(Cn2cncc2-c2ccccc2)cc1
InChIKey: AWZYHJQWJWUOHS-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in chinese hamster V79 cells
Measurement: IC50 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 234.3, ALogP 3.6, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-JTQLQIEISA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by ADP-Glo kinase assay
Measurement: IC50 = 39.1 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): N[C@H](C(=O)O)[C@H](Cc1ccccc1)C(=O)O
InChIKey: KMVYGTIPJNGNRD-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 223.23, ALogP 0.34, HBA 3, HBD 3, PSA 100.62, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)c1n[nH]c2ccccc12
InChIKey: XQJXNILPLUCHQG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 cytoplasmic domain (564 to 993 residues) expressed in baculovirus expression system using 5-FAM-peptide 2 as substrate after 2 hrs by electrophoretic mobility shift assay in presence of ATP
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)c1cc[nH]n1
InChIKey: WMZYZYFPPQOFKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 187.2, ALogP 1.66, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Oc1ccccc1-c1c[nH]cn1
InChIKey: BYAAMOMNSVKNMA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 160.18, ALogP 1.78, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: BDRDBXXWQDFXEC-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full length CDK1/cyclin A2 expressed in Sf9 cells incubated for 10 mins by ADP-Glo reagent assay
Measurement: IC50 = 29470 nM (pChEMBL 4.53000020980835)
Descriptors: MW 360.3, ALogP 3.33, HBA 3, HBD 3, PSA 86.88, QED 0.67
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1
InChIKey: YDPRNGAPPNPYQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta-HSD2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.97, ALogP 2.22, HBA 6, HBD 1, PSA 82.61, QED 0.79
Compound (SMILES): O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: CXBHMSHVCKEEGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B1 (unknown origin) using FAM-labeled peptide and ATP as substrate preincubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 594 nM (pChEMBL 6.230000019073486)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: TZNQLVLILPGVRT-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 628.84, ALogP 5.51, HBA 5, HBD 2, PSA 88.23, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIKey: UWQDLKXMRMJIJF-WJOKGBTCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in insect microsomes after 20 mins in presence of BFC substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 612.78, ALogP 4.17, HBA 5, HBD 3, PSA 116.91, QED 0.39
Compound (SMILES): Cc1cc(C[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
InChIKey: MMNFZCWXLBJTKN-WJOKGBTCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CCRP-induced cAMP production
Measurement: EC50 = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 626.81, ALogP 4.48, HBA 5, HBD 3, PSA 116.91, QED 0.37
Compound (SMILES): O=C1c2ccccc2-c2cc([N+](=O)[O-])c([N+](=O)[O-])cc21
InChIKey: BTCGQAJWZRCLRP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 270.2, ALogP 2.71, HBA 5, HBD 0, PSA 103.35, QED 0.53
Compound (SMILES): Nc1nc(Sc2ccc([N+](=O)[O-])c3nonc23)c2nc[nH]c2n1
InChIKey: NPXXCZXQTLRXTP-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  16030 nM (pChEMBL 4.795000076293945)
Descriptors: MW 330.29, ALogP 1.53, HBA 10, HBD 2, PSA 162.54, QED 0.32
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(Br)cc4)cc3)c(O)c2n(CCC)c1=O
InChIKey: IDZLUCZVCCNUTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 555.43, ALogP 4.46, HBA 7, HBD 3, PSA 118.35, QED 0.28
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)c(O)c2n(CCC)c1=O
InChIKey: REAPVGFCEFRXCU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human cloned adenosine A3 receptor expressed in human HeLa cells
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 559.67, ALogP 3.41, HBA 8, HBD 2, PSA 112.8, QED 0.31
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCC(=O)O
InChIKey: JKUDIEXTAYKJNX-DOFZRALJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.58, ALogP 6.11, HBA 2, HBD 2, PSA 66.4, QED 0.22
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)C[C@@H]21
InChIKey: YCHYFHOSGQABSW-RTBURBONSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 400.56, ALogP 6.32, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCC(=O)c1ccc(OC)c(OC2CCOCC2)c1
InChIKey: QCQXJZORBODQNG-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human cloned PDE2A3 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.35, ALogP 3.24, HBA 4, HBD 0, PSA 44.76, QED 0.75
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: HYYDYCCTMBTVAC-SFHVURJKSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 9967 nM (pChEMBL 5)
Descriptors: MW 513.55, ALogP 2.21, HBA 8, HBD 0, PSA 114.7, QED 0.4
Compound (SMILES): O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
InChIKey: XBILASWQSBQTIV-KRWDZBQOSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase 6 by fluorometric assay
Measurement: IC50 = 4425 nM (pChEMBL 5.349999904632568)
Descriptors: MW 549.53, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COCc3cn(CCF)nn3)cc21
InChIKey: GPUUTKKXWRMCFC-FQEVSTJZSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of human recombinant caspase 6 assessed as accumulation of 7-amino-4-methylcoumarin substrate
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 545.57, ALogP 2.49, HBA 8, HBD 0, PSA 114.7, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FUVBWPLFMCRKPJ-RUUCUJBTSA-N
Target: Galanin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43603
Assay: Displacement of Eu-labeled galanin from human GalR2 by DELFIA competitive assay
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 2098.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(N)=O
InChIKey: TZOJVPDIYKRJSM-GKPUQKAJSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 2199.57
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JWMXJVFGTXYBFM-AEXVMZOXSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Binding affinity to human GalR1
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 2233.56
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3cccc4ccccc34)n2)c1C
InChIKey: KSKMNZFKRMRMDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.96, ALogP 6.56, HBA 5, HBD 2, PSA 75.11, QED 0.2
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli by cell-free assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-NRFANRHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): Oc1cccc2c1CC[C@H]1[C@H]2CCCN1CCN1CCN(c2ccccc2)CC1
InChIKey: QQRPTUXXSDJYLW-UPVQGACJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 391.56, ALogP 3.71, HBA 4, HBD 1, PSA 29.95, QED 0.86
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: SBTMZMWGVVORIF-CYBMUJFWSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 360.39, ALogP 0.3, HBA 6, HBD 3, PSA 133.24, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LKJAZJMUPQPJNA-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 406.46, ALogP 1.96, HBA 5, HBD 3, PSA 124.01, QED 0.45
Compound (SMILES): CC(C)[C@H](C(=O)NO)N(CC(=O)O)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: KBZNOZAJAJRTII-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.46, ALogP 2.08, HBA 6, HBD 3, PSA 133.24, QED 0.42
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2O)[C@@H]1O)c1ccccc1
InChIKey: PHWXOBJJQXNLDE-GQRLXQDPSA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity to galectin 7 at 0 degC by fluorescence polarization assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 566.58, ALogP -0.95, HBA 13, HBD 6, PSA 192.44, QED 0.21
Compound (SMILES): COc1cccc(C(=O)O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]3O[C@H](CO)[C@H](O)[C@H](OC(=O)c4cccc(OC)c4)[C@H]3O)[C@@H]2O)c1
InChIKey: PYUPLRRKRLRMIP-HBLHJJHFSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 626.63, ALogP -0.93, HBA 15, HBD 6, PSA 210.9, QED 0.18
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3cccc4ccccc34)[C@H]2O)[C@@H]1O)c1cccc2ccccc12
InChIKey: NGAVLXRPPPXPBC-JBKGHAIWSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): O=C(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](OC(=O)c3ccc4ccccc4c3)[C@H]2O)[C@@H]1O)c1ccc2ccccc2c1
InChIKey: KEJWZCGDCBXZIR-JBKGHAIWSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Binding affinity to galectin 9N terminal domain at 0 degC by fluorescence polarization assay
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 666.7, ALogP 1.36, HBA 13, HBD 6, PSA 192.44, QED 0.15
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)n1)C(=O)O
InChIKey: LWHZXDYTGUIQFY-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in human A549 cells assessed as inhibition of IL-1-beta-induced PGE2 formation by cell-intact assay
Measurement: IC50 >= 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 575.96, ALogP 7.27, HBA 7, HBD 2, PSA 93.57, QED 0.08
Compound (SMILES): CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIKey: YDFXLGZNMAZWPZ-OAQYLSRUSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 481.02, ALogP 6.93, HBA 6, HBD 2, PSA 98.9, QED 0.13
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cc(C)c(-c3ccccc3)cc2OC)n1)C(=O)O
InChIKey: ORCISIWKCUVQKL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 500.06, ALogP 7.37, HBA 6, HBD 2, PSA 84.34, QED 0.12
Compound (SMILES): C[C@H](NC1=NC(=O)[C@](C)(C(C)(C)O)S1)c1ccc(F)cc1
InChIKey: HYVZYASDRIAOPU-BJOHPYRUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat recombinant 11beta-HSD1 expressed in Escherichia coli using [3H]cortisone by scintillation proximity assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 310.39, ALogP 2.64, HBA 4, HBD 2, PSA 61.69, QED 0.9
Compound (SMILES): CCCN1CCC[C@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: ANYSYRVXKLTFPB-ZFWWWQNUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]Spiperone from rat dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12
InChIKey: ICCFXXDUYSPKOL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase A (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00883
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia: Rabbit FBPA Selectivity. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.26, ALogP 1.92, HBA 7, HBD 0, PSA 109, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccccc2[nH]1
InChIKey: ARBMSJKZZZWLOE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 236.27, ALogP 3.42, HBA 1, HBD 2, PSA 44.89, QED 0.7