lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIKey: SQGQLVSRILUHSV-IPMKNSEASA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 400.33 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.47, ALogP 3.37, HBA 7, HBD 3, PSA 100.91, QED 0.57
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)OCCCC[C@H](C)Oc2ccc(NC(=O)c3ccncc3)cc2C1=O
InChIKey: UHIMEEWAODCTDO-LVKBQDAUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 681.83, ALogP 6.45, HBA 7, HBD 3, PSA 133.33, QED 0.2
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: WRYGCPSZOBAIIH-BUACAMDTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: ULJKHWQRDIVXQP-YZIHRLCOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 566.72, ALogP 3.31, HBA 6, HBD 1, PSA 104.22, QED 0.52
Compound (SMILES): COc1ccccc1CCn1cnc(-c2ccc(Br)cc2)c1CC(C)C.O=C(O)C(F)(F)F
InChIKey: FDIGMZOTVYAXMS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 7083 nM (pChEMBL 5.150000095367432)
Descriptors: MW 413.36, ALogP 5.76, HBA 3, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): C[C@H](NC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)c1ccccc1
InChIKey: HZCFRKFPOJNJBV-LZOAQGMCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13190 nM (pChEMBL 4.880000114440918)
Descriptors: MW 569.58, ALogP 5.61, HBA 5, HBD 4, PSA 108.92, QED 0.3
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2ccccc2F)cc1
InChIKey: ZEODWUKPPFZFMB-JKHIJQBDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13840 nM (pChEMBL 4.860000133514404)
Descriptors: MW 405.45, ALogP 4.6, HBA 2, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2CC1=O
InChIKey: DWBBIMOOPOSMMP-HQLBTAIYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 13240 nM (pChEMBL 4.880000114440918)
Descriptors: MW 617.55, ALogP 6.06, HBA 5, HBD 3, PSA 94.14, QED 0.29
Compound (SMILES): CN(CCc1ccccc1)C(=O)CC1C(=O)NCCN1Cc1ccccn1
InChIKey: GMLMNTIQJBTJKJ-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 9928 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 1.47, HBA 4, HBD 1, PSA 65.54, QED 0.81
Compound (SMILES): CN(C[C@H]1N[C@@H](CO)[C@@H]1c1ccc(-c2cccc(F)c2)cc1)S(C)(=O)=O
InChIKey: ZWXZZZOBIWDWQF-CEXWTWQISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10270 nM (pChEMBL 4.989999771118164)
Descriptors: MW 378.47, ALogP 1.8, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: UBMFRUBMXOVEAJ-ABGITXETSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 605.78, ALogP 5.82, HBA 5, HBD 2, PSA 82.11, QED 0.24
Compound (SMILES): CN1C(=O)c2cc(NC(=O)c3cccc(Cl)c3)ccc2OC[C@@H]2O[C@H](CC(=O)NC3CCCCC3)CC[C@@H]21
InChIKey: CATJTZQKHBMATR-GVUKDKGQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 540.06, ALogP 4.81, HBA 5, HBD 2, PSA 96.97, QED 0.57
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UNHQPQAZOJFQIT-OEDABOJWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4760 nM (pChEMBL 5.320000171661377)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZWLHRSVCWBAVJF-DKIIUIKKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 5155 nM (pChEMBL 5.289999961853027)
Descriptors: MW 505.02, ALogP 3.43, HBA 4, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: ADAXDGSKYRGXEL-FYQCMVGJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 605.68, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1
InChIKey: JPEXCUQWYOSJCT-AWCRTANDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 483.59, ALogP 4.68, HBA 3, HBD 2, PSA 55.81, QED 0.53
Compound (SMILES): N#C[C@H]1[C@@H](c2ccc(C#CC3CCCCC3)cc2)[C@@H](CO)N1S(=O)(=O)c1ccccc1
InChIKey: SWJDWUQGBZQPQB-ISJGIBHGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 434.56, ALogP 3.66, HBA 4, HBD 1, PSA 81.4, QED 0.74
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: UNHQPQAZOJFQIT-CVBAWMJOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 756.77, ALogP 5.91, HBA 8, HBD 2, PSA 142.55, QED 0.27
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1
InChIKey: GHYNYWARBDBVDQ-QKDODKLFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 21080 nM (pChEMBL 4.679999828338623)
Descriptors: MW 477.56, ALogP 5.09, HBA 3, HBD 2, PSA 55.81, QED 0.55
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: UTVLUISVXZSARP-GMERYBDXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 712.81, ALogP 6.85, HBA 6, HBD 3, PSA 120.44, QED 0.24
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: MAFQTNOLKRXSIQ-GBXOJDCZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 740.87, ALogP 6.53, HBA 8, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: APBVAIRGVGPFOM-GMNHBYEWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 698.78, ALogP 6.92, HBA 6, HBD 3, PSA 120.44, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: AFYWTTPVIQZCSA-WBSRRFCYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 678.8, ALogP 6.13, HBA 8, HBD 3, PSA 121.83, QED 0.26
Compound (SMILES): CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1
InChIKey: KXUBAVLIJFTASZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat brain mu opioid receptor incubated for 60 mins by microbeta scintillation counting method
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 354.47, ALogP 4.28, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-RIKJNLPISA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
InChIKey: LGFCYAUQAJYOOY-XDAUYTPDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 33540 nM (pChEMBL 4.46999979019165)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4CCCCN(S(=O)(=O)c5cccc(C)c5)C[C@@H]34)cc2)c1
InChIKey: CUGASRBZJHCBGN-ZGIBFIJWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8230 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.67, ALogP 4.58, HBA 4, HBD 1, PSA 60.85, QED 0.57
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(C(=O)O)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: RBCXQKUITVRWCX-OREGWCPLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19290 nM (pChEMBL 4.710000038146973)
Descriptors: MW 542.7, ALogP 3.68, HBA 6, HBD 2, PSA 107.38, QED 0.49
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OYKBHWDUAQJSNT-CJYOKPGZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 592.67, ALogP 3.14, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCCCCC(=O)Nc3ccccc3N)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: STCNQGKHPZHYJD-NWDSAUNBSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6870 nM (pChEMBL 5.159999847412109)
Descriptors: MW 711.83, ALogP 6.1, HBA 7, HBD 4, PSA 137.23, QED 0.12
Compound (SMILES): COc1ccccc1C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: SKMQGQQMIDBVBZ-SBZVUBOMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10860 nM (pChEMBL 4.960000038146973)
Descriptors: MW 549.69, ALogP 3.39, HBA 7, HBD 1, PSA 92.2, QED 0.45
Compound (SMILES): COc1cccc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccccc5OC)cc4[C@@H]32)c1
InChIKey: OCUUKKGUTCKCTH-YMVVMYQSSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 480.59, ALogP 3.91, HBA 6, HBD 2, PSA 88.1, QED 0.56
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: PYUZWDDNGSNMOZ-CZBREUMFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10250 nM (pChEMBL 4.989999771118164)
Descriptors: MW 633.71, ALogP 5.47, HBA 5, HBD 4, PSA 123.24, QED 0.32
Compound (SMILES): O=C(C[C@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1
InChIKey: GJUZXHBLRFQGNS-DUWKQBIGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 602.68, ALogP 4.99, HBA 6, HBD 3, PSA 113.96, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]3CO)cc1
InChIKey: LTCKXKPUWWMYLE-KWXIBIRDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 482.65, ALogP 3.32, HBA 5, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2CO)s1
InChIKey: DBBLKINRPPNEJI-SLFFLAALSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15430 nM (pChEMBL 4.809999942779541)
Descriptors: MW 365.5, ALogP 3.57, HBA 5, HBD 1, PSA 60.15, QED 0.84
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: UTVLUISVXZSARP-VAQOQGKESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 712.81, ALogP 6.85, HBA 6, HBD 3, PSA 120.44, QED 0.24
Compound (SMILES): CSCc1cc(C(=O)NC2CC2)c(N)s1
InChIKey: NRHOFMYYZWAFRZ-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 17530 nM (pChEMBL 4.760000228881836)
Descriptors: MW 242.37, ALogP 2.09, HBA 4, HBD 2, PSA 55.12, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: TWITWBWSJUAADS-LQHHRKQYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5760 nM (pChEMBL 5.239999771118164)
Descriptors: MW 715.93, ALogP 5.22, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): O=C(C1CC1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2ccccc2F)cc1
InChIKey: WOAIJGRLHUQVID-PMOLBWCYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.41, ALogP 3.17, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: LZRMYYQDLQFCEK-ZBRJBXLDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14280 nM (pChEMBL 4.840000152587891)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)C[C@@H]2OCc3ccccc3-c3ccccc3C(=O)N([C@@H](C)CO)C[C@@H]2C)c1
InChIKey: GTRXSASKUSVSHJ-SYZUXVNWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 552.69, ALogP 4.04, HBA 6, HBD 1, PSA 96.38, QED 0.48
Compound (SMILES): COc1cccc(S(=O)(=O)N2C[C@@H]3N[C@H](C2)[C@@H]3c2ccc(/C=C/c3ccccc3)cc2)c1
InChIKey: YKLUVEBFSUZUSM-BSFXEBOCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9430 nM (pChEMBL 5.03000020980835)
Descriptors: MW 446.57, ALogP 3.99, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O1
InChIKey: PIPSXTOHKBCCEO-BEAGFIRGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): COc1cccc(C#Cc2ccc([C@H]3[C@@H](C#N)N(C(=O)c4ccccn4)[C@@H]3CO)cc2)c1
InChIKey: RQNIZPLHIPGYGU-SDHSZQHLSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15010 nM (pChEMBL 4.820000171661377)
Descriptors: MW 423.47, ALogP 2.98, HBA 5, HBD 1, PSA 86.45, QED 0.65
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2cccc(F)c2)cc1
InChIKey: GVGJAYVNPBHLBZ-JKHIJQBDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.46, ALogP 5.48, HBA 2, HBD 2, PSA 44.37, QED 0.51
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@@H]1CN(C)Cc1ccc2c(c1)OCCN2C
InChIKey: LYDBHCHWWOEKQE-MKVNITDJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 29510 nM (pChEMBL 4.53000020980835)
Descriptors: MW 543.71, ALogP 4.67, HBA 6, HBD 1, PSA 65.48, QED 0.49
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O
InChIKey: KHFPDWFEACXBKS-XLCATFGMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 678.25, ALogP 6.21, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccccc2Cl)O1)N1CCC(Cc2ccccc2)CC1
InChIKey: IFGMDPZVMQSMOJ-AEZNDSDVSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 23730 nM (pChEMBL 4.619999885559082)
Descriptors: MW 577.14, ALogP 3.51, HBA 6, HBD 1, PSA 96.38, QED 0.57
Compound (SMILES): C[C@H]1CCCCO[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: QMCFBRPLMVFDBX-GAQVVXLESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 740.28, ALogP 7.09, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: OYKBHWDUAQJSNT-GGJMMHKRSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 592.67, ALogP 3.14, HBA 8, HBD 2, PSA 130.53, QED 0.43
Compound (SMILES): O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2S(=O)(=O)c2cccc(Cl)c2)O1)Nc1ccc(-c2ccccc2)cc1
InChIKey: VYIYVWARVPZZEM-KWNVVKLJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 571.1, ALogP 4.33, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: RBOAJFBNHJWMOW-WYOWBBOASA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)c2ccccn2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
InChIKey: AFLRADJLADSQJO-WENCSYSZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 563.68, ALogP 3.03, HBA 7, HBD 1, PSA 109.27, QED 0.46
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: AIDUNWUCHWLKPO-BBUMLKAKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 650.78, ALogP 6.01, HBA 7, HBD 3, PSA 112.6, QED 0.2
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)CC1CCOCC1
InChIKey: WFHCWVTWIFSLHF-RXYILKCJSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10440 nM (pChEMBL 4.980000019073486)
Descriptors: MW 544.69, ALogP 3.35, HBA 6, HBD 1, PSA 79.31, QED 0.56
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: VYACBIYDVUCBDQ-CLWPXKJUSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 641.02, ALogP 5.8, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: PDBYEHSJKGAMJS-SANMLTNESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 600.65, ALogP 4.81, HBA 7, HBD 2, PSA 105.5, QED 0.35
Compound (SMILES): COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N(C(=O)C4CCCCC4)[C@H]3C#N)cc2)c1
InChIKey: JGNYIVKPSOBVHK-JIMJEQGWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 428.53, ALogP 3.85, HBA 4, HBD 1, PSA 73.56, QED 0.75
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)CC1CCCCC1
InChIKey: PEUKOTPXCYQHOA-ZIZQKJAQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 690.85, ALogP 7.66, HBA 6, HBD 3, PSA 103.37, QED 0.26
Compound (SMILES): COc1ncnc2c1ncn2CCCNCC(C)c1ccccc1
InChIKey: XUNOMHKZJKVKAD-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 12789 nM (pChEMBL 4.889999866485596)
Descriptors: MW 325.42, ALogP 2.62, HBA 6, HBD 1, PSA 64.86, QED 0.65
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
InChIKey: JFPPLMAMMZZOEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at recombinant human 5-HT2A expressed in human U2OS cells by pathhunter beta-arrestin assay
Measurement: IC50 = 1.51 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.5, ALogP 3.79, HBA 5, HBD 1, PSA 58.1, QED 0.51
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3C)c1
InChIKey: JNKMJXQXOOFEEC-QGUKFAFCSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 446.52, ALogP 4.52, HBA 4, HBD 1, PSA 53.01, QED 0.64
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C1=O
InChIKey: UQRVVYXDOOLUAO-QZCKSCMDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6280 nM (pChEMBL 5.199999809265137)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LFZLAWVTNRSJHJ-MCYUDXQTSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
InChIKey: MDVGURPVGABTFV-SOTYFPCESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18490 nM (pChEMBL 4.730000019073486)
Descriptors: MW 610.71, ALogP 5.56, HBA 7, HBD 3, PSA 112.6, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccccc2F)[C@@H](CO)N3)c1
InChIKey: MBZMHWVETCROEO-RZPHLTDDSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 468.55, ALogP 4.04, HBA 5, HBD 2, PSA 78.87, QED 0.59
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: UIKXZKCHSBRXDR-ZIZQKJAQSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): COc1ccc(CN(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: XGMQKVJTWVADHD-PUNARZIMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 14630 nM (pChEMBL 4.829999923706055)
Descriptors: MW 714.83, ALogP 7.29, HBA 7, HBD 3, PSA 112.6, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)O3)cc1
InChIKey: ISGWUMSRLISZDA-JALBGMRZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 720.76, ALogP 7.03, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: ZBBNPLMVFVREHD-PNCWTNKOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 719.87, ALogP 6.74, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2ccccc2-c2ccccc2CO[C@H]1CN(C)Cc1ccccc1C(F)(F)F
InChIKey: FDAULICGQFNBRP-BXOOBUKZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 540.63, ALogP 5.86, HBA 4, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccccc1Cl
InChIKey: IJAJYIACEINGRL-KMDXXIMOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10980 nM (pChEMBL 4.960000038146973)
Descriptors: MW 472.97, ALogP 4.02, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
InChIKey: QWTHGLUFUCUWTA-RLJUXYCZSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 684.71, ALogP 7.1, HBA 6, HBD 2, PSA 91.34, QED 0.25
Compound (SMILES): O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1
InChIKey: GJUZXHBLRFQGNS-SWADQOEESA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 602.68, ALogP 4.99, HBA 6, HBD 3, PSA 113.96, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: VIOGDUQZNOFWDO-JYWVQFHMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 712.76, ALogP 6.78, HBA 8, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: UQRVVYXDOOLUAO-GJWZSCNASA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
InChIKey: KSFWKEJSKQZBOG-PUMORYBASA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 527.67, ALogP 3.83, HBA 6, HBD 2, PSA 86.13, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3C)cc1
InChIKey: ZTQPCHHBISJZCZ-HRNNMHKYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 434.58, ALogP 4.64, HBA 4, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): COc1ccccc1C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)C3CCCC3)[C@H]2CO)cc1
InChIKey: CDKXIIKMUZVLEP-LSQMVHIFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 414.51, ALogP 3.46, HBA 4, HBD 1, PSA 73.56, QED 0.78
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)Cc1cccnc1
InChIKey: ZBCMBIAINYMLJZ-LOYIFYEOSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 511.69, ALogP 3.52, HBA 6, HBD 1, PSA 82.97, QED 0.6
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: ORTMWWQHMCADOR-NSNSFMLXSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 741.18, ALogP 7.38, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): COc1ccccc1-c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.O=C(O)C(F)(F)F
InChIKey: NORLSUWAFVOHBP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 10160 nM (pChEMBL 4.989999771118164)
Descriptors: MW 507.67, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: RXIJSVCALBVVES-YUKNNVIKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 706.73, ALogP 6.72, HBA 7, HBD 2, PSA 108.41, QED 0.25
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(C)C)nc(NC(C)(C)C)n2)n1
InChIKey: FPNJRHPYUCWKBW-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.41, ALogP 2.7, HBA 7, HBD 2, PSA 80.55, QED 0.9