lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CCCCCCOC(=O)C1CN(CC)CC=C1c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIKey: TXZJWJKTYUNDIE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M5 using membranes from transfected CHO cells
Measurement: IC50 = 162.5 nM (pChEMBL 6.789999961853027)
Descriptors: MW 315.46, ALogP 4.15, HBA 3, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards human Somatostatin receptor type 5 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1197.41
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: YPAJYCVUCIUYLQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61956
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a SUMO2 fluorescence polarization selectivity assay. (Class of assay: confirmatory) 
Measurement: IC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 459.29, ALogP 4.96, HBA 4, HBD 3, PSA 104.73, QED 0.46
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1gamma1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC1(C)CC(NC(=O)c2cccc(-c3cc4nccc(Nc5cccc(O)c5)n4n3)c2)CC(C)(C)N1[O]
InChIKey: GNIYUURCQFKRCB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 499.6, ALogP 4.94, HBA 7, HBD 3, PSA 114.69, QED 0.36
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity towards human Somatostatin receptor type 3 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1197.41
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N(C)[C@H](O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@H](C(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: ICRWYWRNSMBPNB-XZIYXFDCSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human Somatostatin receptor type 4 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1197.41
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Equilibrium dissociation constant against recombinant Dopamine receptor D1A expressed in COS7 cells
Measurement: Kd = 1818 nM (pChEMBL 5.739999771118164)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: RXPRRQLKFXBCSJ-GIVPXCGWSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.45, ALogP 2.95, HBA 5, HBD 1, PSA 54.7, QED 0.84
Compound (SMILES): CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: LBVQFALCKFOREH-NCZFFCEISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 396.36, ALogP 5.02, HBA 4, HBD 3, PSA 113.29, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIKey: PSDPRIXDACWPPD-USYSLJQJSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of recombinant farnesyltransferase (mFTase) in scintillation proximity assay
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 444.4, ALogP 5.77, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): CC(=O)Nc1cc(C)c(-c2nnc3n2N=C(c2cc(F)c(Cl)cc2Cl)/C(=C/c2ccccc2)S3)s1
InChIKey: MQMHSRQXEPJHBT-OCKHKDLRSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 544.46, ALogP 7.12, HBA 7, HBD 1, PSA 72.17, QED 0.28
Compound (SMILES): Cc1cc(NC(=O)CCl)sc1-c1nnc2n1N=C(c1cc(F)c(Cl)cc1Cl)/C(=C/c1ccccc1)S2
InChIKey: MMORVLLNWZKSEL-LSCVHKIXSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibitory activity against Cdk5/p25
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.91, ALogP 7.34, HBA 7, HBD 1, PSA 72.17, QED 0.2
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): CC/C(=C\COP(=O)(O)OP(=O)(O)O)CC/C=C(\C)CCC=C(C)C
InChIKey: LBVQFALCKFOREH-NCZFFCEISA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.36, ALogP 5.02, HBA 4, HBD 3, PSA 113.29, QED 0.31
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)c1ccccc1
InChIKey: PSDPRIXDACWPPD-USYSLJQJSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant Geranylgeranyl transferase type I in scintillation proximity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.4, ALogP 5.77, HBA 4, HBD 3, PSA 113.29, QED 0.28
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Agonist activity at human alpha4beta2 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): c1ncc(N2CC[C@@H]3CN[C@@H]3C2)cn1
InChIKey: GRDPSHQHKQFSDX-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 190.25, ALogP 0.27, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): Clc1ccc(N2CC[C@@H]3CN[C@@H]3C2)nn1
InChIKey: SCEWNIGESQCCGF-HTQZYQBOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Agonist activity at human alpha-3-beta-4 ACHR expressed in HEK293 cells assessed as change in intracellular calcium concentration by FLIPR
Measurement: EC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 224.69, ALogP 0.93, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAchR expressed in SH-EP1 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from alpha4beta2 nAChR in rat cortical membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): COc1cc(O)ccc1/C=C1\CCCN=C1c1cccnc1
InChIKey: KXAAIPFSUGPVMQ-GXDHUFHOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]-epibatidine from alpha3beta4 nAChR in human SH-SY5Y cellular membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 294.35, ALogP 3.46, HBA 4, HBD 1, PSA 54.71, QED 0.94
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha1 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): O=C(NCc1ccco1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: JEYXEQLMWMKTAO-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63138
Assay: Displacement of [3H]flumazenil from rat GABA-Aalpha2 receptor plus beta-2-gamma-2 in HEK293 cells
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.27, ALogP 2.17, HBA 5, HBD 2, PSA 118.24, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccc3cccnc23)cc1F
InChIKey: QVKBBVXZECVGQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.47, ALogP 3.47, HBA 4, HBD 1, PSA 79.37, QED 0.71
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1(C(=O)NC2CCCC2)CCCCC1
InChIKey: CRGQCTVVHTYCNJ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.47, ALogP 3.25, HBA 4, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): CC(C)c1cc(C(=O)NCc2ccco2)no1
InChIKey: MJDAYBZGMRKIIL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 234.25, ALogP 2.32, HBA 4, HBD 1, PSA 68.27, QED 0.88
Compound (SMILES): N#Cc1cc2c(nc1S)CCCCCC2
InChIKey: KJZGSJGINZZEDY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.32, ALogP 2.9, HBA 3, HBD 1, PSA 36.68, QED 0.68
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C#N)cn1
InChIKey: WJIPEXLQAXPWGG-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 197.24, ALogP 2.36, HBA 3, HBD 0, PSA 41.61, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOCc3ccccc3)CC2)cc1
InChIKey: YHUZLEZGVSCQGH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.52, ALogP 2.43, HBA 4, HBD 0, PSA 66.92, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(O)c(CC(=O)O)s2)cc1
InChIKey: VUCFIEJHQDKXBJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.37, ALogP 3.44, HBA 4, HBD 2, PSA 70.42, QED 0.91
Compound (SMILES): C[C@@H]1O[C@H](O[C@H]2C[C@@H](O)[C@@]3(CO)[C@H]4[C@@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O.O.O.O.O.O.O.O.O
InChIKey: TYBARJRCFHUHSN-BRIWSOLKSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 584.66, ALogP -1.51, HBA 12, HBD 8, PSA 206.6, QED 0.14
Compound (SMILES): CCN(C(=O)CSc1nnc(Cn2nnc3ccccc32)o1)c1nc(C)cs1
InChIKey: PBWOFXZYBFZQTL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.5, ALogP 2.77, HBA 10, HBD 0, PSA 102.83, QED 0.42
Compound (SMILES): OCCN(CCO)c1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CCCC3
InChIKey: NTFIXEKMMYPNIY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 429.55, ALogP 1.75, HBA 9, HBD 2, PSA 94.84, QED 0.61
Compound (SMILES): O=C(CSc1cn(Cc2ccccc2)c2ccccc12)Nc1nccs1
InChIKey: PGZBYZSNZQTPID-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.51, ALogP 4.88, HBA 5, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): CCC(Sc1nc2ccccc2c2nc(CCc3c(C)n[nH]c3C)nn12)C(=O)Nc1ccc(F)cc1
InChIKey: PGGYBDUANIHLIU-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 503.61, ALogP 5.05, HBA 7, HBD 2, PSA 100.86, QED 0.23
Compound (SMILES): Cc1cccc(NC(=O)c2ccc([N+](=O)[O-])s2)c1C
InChIKey: VWHLDNBYDDTFMX-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 276.32, ALogP 3.53, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): O=C(O)c1cc(Cl)ccc1NC(=O)C1CCCO1
InChIKey: JVJNPFISUYOVDZ-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 269.68, ALogP 2.16, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CCCCC(=O)N(CCOC)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: UUTWLHLFZDUCON-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 349.46, ALogP 3.38, HBA 6, HBD 0, PSA 64.55, QED 0.69
Compound (SMILES): O=C(CSc1nc(O)cc(-c2ccccc2)n1)Nc1ccccn1
InChIKey: GEUGDSCMGCWFML-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 338.39, ALogP 2.98, HBA 6, HBD 2, PSA 88, QED 0.55
Compound (SMILES): Cc1ccc(C)c(Nc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccccc23)c1
InChIKey: MUVBGRQPURAFNG-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 429.51, ALogP 4.47, HBA 7, HBD 1, PSA 89.25, QED 0.45
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: PJXFITMKOXRQSH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 404.49, ALogP 2.32, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): O=C1COc2ccc(NC(=O)N3CCN(c4ccccc4Cl)CC3)cc2N1
InChIKey: VBCQMSZCKCFYGU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.84, ALogP 3.03, HBA 4, HBD 2, PSA 73.91, QED 0.83
Compound (SMILES): CCOC(=O)Cn1c(=O)n(C2CCCCC2)c2nc(-c3c(F)cccc3Cl)nc(C(N)=O)c21
InChIKey: SYFUZDHGTXQMGG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 475.91, ALogP 3.22, HBA 8, HBD 1, PSA 122.1, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CSC2=C(C#N)C3(CCCCC3)C(C#N)=C(N)N2)cc1
InChIKey: WNTPCRPNQJFXIC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 394.5, ALogP 3.59, HBA 7, HBD 2, PSA 111.93, QED 0.73
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3nnc(C)c-3c2N)cc1Cl
InChIKey: DYYONNGWKZZPJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 446.96, ALogP 3.01, HBA 8, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2F)C(c2ccsc2)C2=C(O)CC(C)(C)CC2=N1
InChIKey: LDBZZIDGXREODI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.51, ALogP 5.97, HBA 4, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): O=C(NC=NOCc1cccc(C(F)(F)F)c1)N1OC[C@@H]2COc3ccc4ccccc4c3[C@@H]21
InChIKey: OCQPDVAVDUSOGL-HTAPYJJXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.44, ALogP 5.03, HBA 5, HBD 1, PSA 72.39, QED 0.33
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: GJQDHUNCHIMVJZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.83, ALogP 4.56, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): Cc1c(Cl)c(C(=O)N2CCCc3ccccc32)nn1C
InChIKey: MFSUBTQDDIDIBC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.77, ALogP 2.97, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CN(C)CCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: UFGDIIKWGXDLFS-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  28750 nM (pChEMBL 4.540999889373779)
Descriptors: MW 306.41, ALogP 3.66, HBA 4, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): O=C(Cc1csc(Nc2nc(S)nc3ccccc23)n1)NCc1ccc(Cl)cc1
InChIKey: ICULCQQZFHRFJH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 441.97, ALogP 4.63, HBA 7, HBD 3, PSA 79.8, QED 0.3
Compound (SMILES): O=c1oc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)nc2ccccc12
InChIKey: ZKFSJQDHHGMGOY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.4, ALogP 3.79, HBA 5, HBD 1, PSA 89.27, QED 0.57
Compound (SMILES): COc1ccc(Cl)cc1-c1nnc(S)n1C1CCCCC1
InChIKey: SXOYEPCYIHPRBW-UHFFFAOYSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 323.85, ALogP 4.4, HBA 5, HBD 1, PSA 39.94, QED 0.85