lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Compound was evaluated for binding affinity against Dopamine receptor D2 in CHO cells using [125I]iodosulpiride as the radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-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 = 100 nM (pChEMBL 7)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 10999.9 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Competitive inhibition constant for Acetylcholinesterase
Measurement: Ki = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of d [3H]CP-55,940 from CBR1 (unknown origin) expressed in Sf9 cell membrane assessed as inhibition constant by Topcount scintillation counting analysis
Measurement: Ki ~ 713 nM (pChEMBL 6.146999835968018)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of Pgp by daunorubicin accumulation assay
Measurement: IC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1
InChIKey: JZKXKHVOIUMWCS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Compound was evaluated for binding affinity against Dopamine receptor D3 in CHO cells using [125I]iodosulpiride as the radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 499.37, ALogP 2.46, HBA 5, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CBR2 (unknown origin)
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of Butyrylcholinesterase
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Binding affinity to CYP2J2 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis
Measurement: Kd ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A 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 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibition of mouse Pgp in EMT6/AR1.0 cells after 1 hr by daunorubicin accumulation assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory concentration against amyloid-beta aggregation
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis
Measurement: Kd ~ 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 205.4 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by Hoechst 33342 assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE by Ellman's method
Measurement: IC50 = 6289 nM (pChEMBL 5.199999809265137)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to CYP3A4 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis
Measurement: Kd ~ 9500 nM (pChEMBL 5.021999835968018)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 9131.7 nM (pChEMBL 5.039999961853027)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-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 = 31547.9 nM (pChEMBL 4.5)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 overexpressed in human MCF7/Topo cells by flow cytometric-based mitoxantrone efflux assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-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 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-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 membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-]
InChIKey: XJMOSONTPMZWPB-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 414.6, ALogP 4.99, HBA 2, HBD 2, PSA 55.92, QED 0.19
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Binding affinity to CYP2C8 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis
Measurement: Kd ~ 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human KBv1 cells by flow cytometric-based calcein-AM efflux assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 29000.1 nM (pChEMBL 4.539999961853027)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2J2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51589
Assay: Binding affinity to CYP2J2 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis in presence of cytochrome P450 reductase
Measurement: Kd ~ 1000 nM (pChEMBL 6)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 12157.7 nM (pChEMBL 4.920000076293945)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MCF7 MX cells by Hoechst 33342 staining
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 = 25999.8 nM (pChEMBL 4.579999923706055)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Binding affinity to CYP2C8 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis in presence of cytochrome P450 reductase
Measurement: Kd ~ 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 3661.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells by pheophorbide A assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Binding affinity to CYP2D6 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis in presence of cytochrome P450 reductase
Measurement: Kd ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 784.8 nM (pChEMBL 6.110000133514404)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 expressed in MDCK cells using rhodamine 123 staining by flow cytometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Binding affinity to CYP3A4 (unknown origin) assessed as apparent dissociation constant by spectroscopic titration analysis in presence of cytochrome P450 reductase
Measurement: Kd ~ 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 transfected in HEK293 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring doxorubicin IC50 at 1000 nM after 72 hrs by CCK8 assay (Rvb = 504.65 +/- 44.94 nM)
Measurement: IC50 = 24.77 nM (pChEMBL 7.610000133514404)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of colchicine-induced cytotoxicity by measuring colchicine IC50 at 1000 nM after 72 hrs by MTT assay (Rvb = 487.57 +/- 30.54 nM)
Measurement: IC50 = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIKey: KFQYTPMOWPVWEJ-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1
InChIKey: UJEWTUDSLQGTOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 2.42, HBA 5, HBD 2, PSA 109.93, QED 0.85
Compound (SMILES): c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChIKey: REYFJDPCWQRWAA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.36, ALogP 2.69, HBA 3, HBD 1, PSA 27.63, QED 0.9
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2
InChIKey: UVOLYTDXHDXWJU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at TRPA1 channel in rat DRG neurons assessed as increase in intracellular calcium influx
Measurement: EC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.47, ALogP 6.04, HBA 2, HBD 1, PSA 29.46, QED 0.49
Compound (SMILES): COc1ccc2c(c1)OC(C)(C)C(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1
InChIKey: XZEUAXYWNKYKPL-UHFFFAOYSA-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 = 3570.9 nM (pChEMBL 5.449999809265137)
Descriptors: MW 457.61, ALogP 6.26, HBA 4, HBD 0, PSA 30.93, QED 0.42
Compound (SMILES): N#CSc1ccc2oc(C3=NCCN3)cc2c1
InChIKey: BMGBHVTUOPUVRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 243.29, ALogP 2.36, HBA 5, HBD 1, PSA 61.32, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2
InChIKey: LGGHDPFKSSRQNS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human ABCB1 expressed in KBV1 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 1000 nM after 72 hrs by MTT assay (Rvb = 277.68 +/- 56.61 nM)
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 646.74, ALogP 6.37, HBA 8, HBD 2, PSA 111.25, QED 0.17
Compound (SMILES): C=CC(=O)c1ccc2ccccc2c1
InChIKey: FOTCGZPFSUWZBN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 182.22, ALogP 3.21, HBA 1, HBD 0, PSA 17.07, QED 0.51