lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat AGAGAG in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR2(Q) expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor (hET -A)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (30 to 291 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK cells assessed as inhibition of 10 nM capsaicin-induced calcium uptake by FLIPR assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat GGCGGC in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH-maltose binding protein
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19492
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR3 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): N[C@@H](Cn1cc(I)c(=O)[nH]c1=O)C(=O)O
InChIKey: AXXYLTBQIQBTES-BYPYZUCNSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 325.06, ALogP -1.45, HBA 5, HBD 3, PSA 118.18, QED 0.59
Compound (SMILES): CCCOc1ccc([C@H]2[C@H](C(=O)O)[C@@H](c3ccc4c(c3)OCO4)CN2CC(=O)Nc2c(CC)cccc2CC)cc1
InChIKey: LQEHCKYYIXQEBM-FUKIBTTHSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor (hET -B)
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 558.68, ALogP 5.81, HBA 6, HBD 2, PSA 97.33, QED 0.31
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 (1 to 262 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): N[C@]1(C(=O)O)[C@H]2[C@@H](C[C@@H]1F)[C@@H]2C(=O)O
InChIKey: DIWVNJFXRKZAGI-FJNNMDBYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity against Metabotropic glutamate receptor 2 expressed in CHO cells was evaluated by measuring forskolin-induced cyclic AMP formation
Measurement: EC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 203.17, ALogP -0.54, HBA 3, HBD 3, PSA 100.62, QED 0.56
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of pH-induced increase in intracellular Ca2+ level
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 9820 nM (pChEMBL 5.010000228881836)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CCGCCG in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid scintillation counting
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIKey: DBWPFHJYSTVBCZ-BYPYZUCNSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Agonist activity at cyclothiazide-desensitized rat recombinant flip iGluR4 expressed in Xenopus laevis oocytes by two electrode voltage-clamp electrophysiology method
Measurement: EC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 217.16, ALogP -1.91, HBA 5, HBD 3, PSA 118.18, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli Rosetta2 (DE3) strain assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 8.32 nM (pChEMBL 8.079999923706055)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of eIF4A1 in human MDA-MB-231 cells assessed as inhibition of cellular-translation incubated for 4 hrs by specific tandem sequence motif repeat CAACAA in 5'- UTR containing luciferase reporter gene assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Bifunctional protein GlmU (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMN3
Assay: PUBCHEM_BIOASSAY: Inhibitors of Mycobacterial Glucosamine-1-phosphate acetyl transferase (GlmU). Secondary screen. (Class of assay: confirmatory) 
Measurement: IC50 = 89320 nM (pChEMBL 4.050000190734863)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line
Measurement: IC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: CDGSH iron-sulfur domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ45
Assay: Binding affinity to mitoNEET (unknown origin) by fluorescence based assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in capsaicin-induced FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]cocaine binding to the dopamine transporter.
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of hydratase-activity of CA1 from human erythrocytes by CO2-hydration method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of hydratase-activity of human erythrocytes CA2 by CO2-hydration method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against capsaicin-induced 45calcium ion uptake in CHO cells expressing rat TRPV1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]BTCP binding to the dopamine transporter.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of esterase-activity of CA1 from human erythrocytes by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity against acid-induced 45calcium ion uptake in CHO cells expressing rat TRPV1 at pH5
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-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 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of esterase-activity of human erythrocytes CA2 by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: PUBCHEM_BIOASSAY: E3 Ligase dose-response_384. (Class of assay: confirmatory) [Related pubchem assays: 1444 (E3 Ligase_dose response), 1442 (E3 Ligase_dose response), 1230 (E3 Ligase HTS_1536)]
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA1 from human erythrocytes by Lineweaver-Burke analysis
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as blockade of acid-induced receptor activation by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1C(=O)Oc1ccccc1)N2C
InChIKey: QBYGRJQJEUUFHI-CDFKWJNJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Affinity against cocaine binding site of dopamine transporter in rat striatum using [3H]2b as radioligand.
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 303.36, ALogP 1.86, HBA 5, HBD 0, PSA 55.84, QED 0.63
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
InChIKey: YPHMISFOHDHNIV-FSZOTQKASA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 < 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human erythrocytes CA2 by Lineweaver-Burke analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of capsaicin-induced receptor activation by FLIPR assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of full-length recombinant human CA I-catalysed CO2 hydration by stopped-flow technique
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as blockade of acid-induced receptor activation by FLIPR assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full-length recombinant human CA II-catalysed CO2 hydration by stopped-flow technique
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as blockade of capsaicin-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-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 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of full-length recombinant human CA III-catalysed CO2 hydration by stopped-flow technique
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as blockade of acid-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of full-length recombinant human CA IV-catalysed CO2 hydration by stopped-flow technique
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1
InChIKey: ROGUAPYLUCHQGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as blockade of acid-induced receptor activation by [45Ca2+] uptake assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 372.9, ALogP 4.39, HBA 3, HBD 1, PSA 48.47, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Cc1c(Cl)cccc1Nc1ccccc1C(=O)O
InChIKey: YEZNLOUZAIOMLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.71, ALogP 4.09, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: ZSHHRBYVHTVRFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of full-length recombinant human CA VA-catalysed CO2 hydration by stopped-flow technique
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 270.09, ALogP 1.34, HBA 3, HBD 2, PSA 97.46, QED 0.85
Compound (SMILES): CN(C)C(=S)SSC(=S)N(C)C
InChIKey: KUAZQDVKQLNFPE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.44, ALogP 2.06, HBA 4, HBD 0, PSA 6.48, QED 0.47