lovingscience/chembl-v37-raw-activities huggingface dataset:
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(C(F)(F)F)cc1
InChIKey: LGFCYAUQAJYOOY-CYOUBLJMSA-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 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O
InChIKey: MXOQMAUMAAZTSV-SODQHWRNSA-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 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 678.92, ALogP 5.32, HBA 8, HBD 3, PSA 137.51, QED 0.34
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc4c(c3)OCO4)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: OSDIMHJQQQTDTN-BCRFLOQVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 47760 nM (pChEMBL 4.320000171661377)
Descriptors: MW 645.13, ALogP 4.25, HBA 8, HBD 3, PSA 146.74, QED 0.33
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)C(=O)Nc1cccc2ccccc12
InChIKey: FNTABFUQUJNMSE-YJYIJQSESA-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 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 645.76, ALogP 7.02, HBA 5, HBD 4, PSA 123.24, QED 0.15
Compound (SMILES): COc1ccccc1CCn1cnc(-c2ccc(Cl)cc2)c1CC(C)C.O=C(O)C(F)(F)F
InChIKey: YZXMDZHXDCQBMT-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 = 6546 nM (pChEMBL 5.179999828338623)
Descriptors: MW 368.91, ALogP 5.65, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1
InChIKey: YJFCQCPZICPJOQ-ZONZVBGPSA-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 = 33650 nM (pChEMBL 4.46999979019165)
Descriptors: MW 480.61, ALogP 4.11, HBA 4, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: MRJBAMIQPRJKPV-QXXCKKGJSA-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 = 10140 nM (pChEMBL 4.989999771118164)
Descriptors: MW 740.32, ALogP 5.4, HBA 8, HBD 2, PSA 142.55, QED 0.3
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
InChIKey: ZGZURALGAMDSDO-GHVZQYPWSA-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 690.85, ALogP 7.09, HBA 6, HBD 3, PSA 103.37, QED 0.27
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: LZRMYYQDLQFCEK-LARQVZHXSA-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 = 14550 nM (pChEMBL 4.840000152587891)
Descriptors: MW 728.81, ALogP 7.01, HBA 8, HBD 3, PSA 121.83, QED 0.23
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2CC1=O
InChIKey: RIKKTKCVINKHQI-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 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 667.56, ALogP 6.94, HBA 5, HBD 3, PSA 94.14, 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-KJMNMTOCSA-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 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 740.87, ALogP 6.53, HBA 8, HBD 3, PSA 137.51, QED 0.24
Compound (SMILES): Cc1cc(Br)cn2c(Cc3ccccc3C(F)(F)F)c(-c3ccco3)nc12
InChIKey: QENXVFYAEWCIPM-UHFFFAOYSA-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 = 14489 nM (pChEMBL 4.840000152587891)
Descriptors: MW 435.24, ALogP 6.27, HBA 3, HBD 0, PSA 30.44, QED 0.38
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(F)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: QVHOUQFQIBTSDR-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 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 719.9, ALogP 5.05, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: BXFZIXJRVHHTCE-CYCDCDHJSA-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 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.34, ALogP 6.45, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C3=CCCCC3)cc2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
InChIKey: ZBKDHRFNQBVZSS-SEXOINJZSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 52860 nM (pChEMBL 4.28000020980835)
Descriptors: MW 571.7, ALogP 4.31, HBA 7, HBD 2, PSA 117.64, QED 0.53
Compound (SMILES): Nc1nonc1-n1nnc(C(=O)N/N=C/c2cc(Br)ccc2O)c1CSC1=NCCS1
InChIKey: ODMKKRILABMFFK-CGOBSMCZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 524.39, ALogP 1.8, HBA 13, HBD 3, PSA 169.7, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
InChIKey: DQMSHBPWTQYHPD-ORVIQXKCSA-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 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 690.63, ALogP 7.2, HBA 6, HBD 2, PSA 91.34, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C#Cc4ccncc4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: GOIFBKSVWMRRGJ-JWZKTCGFSA-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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 583.73, ALogP 2.88, HBA 7, HBD 1, PSA 117.11, QED 0.44
Compound (SMILES): N#Cc1ccc(-c2ccc([C@@H]3[C@@H]4CN(S(=O)(=O)c5ccc(-c6ccccc6)cc5)C[C@H]3N4)cc2)cc1
InChIKey: HMRUYMXOJFQJLS-BKHFGAQXSA-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 = 41900 nM (pChEMBL 4.380000114440918)
Descriptors: MW 491.62, ALogP 5.02, HBA 4, HBD 1, PSA 73.2, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1
InChIKey: BDNZOJPJXUEPBB-IHMCZWCLSA-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 = 30380 nM (pChEMBL 4.519999980926514)
Descriptors: MW 662.73, ALogP 5.13, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): N#C[C@@H]1[C@@H](c2ccc(C#Cc3ccccc3F)cc2)[C@H](CO)N1C(=O)C1CCCCC1
InChIKey: KBMWNKSGFSREQB-DSNGMDLFSA-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 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 416.5, ALogP 3.98, HBA 3, HBD 1, PSA 64.33, QED 0.77
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(N(C)C)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: WHHZCPPSCKMHDQ-DUELTEGESA-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 = 19090 nM (pChEMBL 4.71999979019165)
Descriptors: MW 517.67, ALogP 4.9, HBA 6, HBD 1, PSA 65.48, QED 0.44
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(F)cc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: FFJPSURNVMPYDI-RUJGDQLBSA-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 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 719.28, ALogP 6.24, HBA 7, HBD 3, PSA 137.51, QED 0.25
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H](CO)N3C)cc1
InChIKey: SWNPATJGLZBUQO-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 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 449.6, ALogP 4.58, HBA 4, HBD 2, PSA 65.04, QED 0.72
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(C#Cc5ccc(F)cc5)cc4[C@@H]32)c1
InChIKey: DJMZVAVOQKZKKL-FQLPYIGMSA-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 = 8270 nM (pChEMBL 5.079999923706055)
Descriptors: MW 490.6, ALogP 4.1, HBA 4, HBD 1, PSA 60.85, QED 0.56
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(C4=CCCCC4)ccc2N[C@@H]3CO)c1
InChIKey: IAHOTLKAHQEIHC-GPUOULLFSA-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 = 10810 nM (pChEMBL 4.96999979019165)
Descriptors: MW 438.59, ALogP 4.49, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)C3CCCCC3)[C@H]2CO)cc1
InChIKey: JEBOKIFVNGCJKR-FSSWDIPSSA-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 = 12690 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.49, ALogP 3.6, HBA 3, HBD 1, PSA 64.33, QED 0.83
Compound (SMILES): O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2cc(Cl)cc(Cl)c2)O[C@H]1CO
InChIKey: UXPANLXRCNMZBB-AABGKKOBSA-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 = 8970 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.36, ALogP 3.98, HBA 4, HBD 4, PSA 99.69, QED 0.48
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)c3ccc(F)cc3)ccc2O1
InChIKey: HEADYOFXZPTIAZ-GZZJDKGESA-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 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 752.83, ALogP 6.6, HBA 7, HBD 3, PSA 137.51, QED 0.22
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
InChIKey: NGSMHOKAGHIENU-GLPSKGHJSA-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 = 11330 nM (pChEMBL 4.949999809265137)
Descriptors: MW 623.84, ALogP 5.46, HBA 7, HBD 3, PSA 116.26, QED 0.36
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(-c3cccc(F)c3)ccc1N[C@@H]2CO
InChIKey: IUWZBQSANHFIMZ-ANJVHQHFSA-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 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 456.51, ALogP 4.17, HBA 4, HBD 2, PSA 69.64, QED 0.62
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: RBOAJFBNHJWMOW-GHVZQYPWSA-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 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2
InChIKey: KOGXUCMRWOSHRU-BHWWUXGHSA-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 = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 753.84, ALogP 6.07, HBA 9, HBD 3, PSA 163.54, QED 0.25
Compound (SMILES): N#C[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1
InChIKey: DWFLGULYSFVFLO-SGNDLWITSA-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 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 417.48, ALogP 4.25, HBA 3, HBD 2, PSA 76.36, QED 0.73
Compound (SMILES): CN1CC[C@@H]2CN[C@H](c3ccccc3Br)C[C@@H]21
InChIKey: OYDHKFCTNSZUCX-SWHYSGLUSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.22, ALogP 2.8, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C1=O
InChIKey: JUEHVKXRGUAEIX-MEEIBLSFSA-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 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 753.69, ALogP 8.58, HBA 6, HBD 3, PSA 103.37, 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)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: TWITWBWSJUAADS-BAFLQTSHSA-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 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 715.93, ALogP 5.22, HBA 8, HBD 2, PSA 142.55, QED 0.31
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)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: YOPXVAOAMXXDLX-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 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 731.79, ALogP 7.45, HBA 6, HBD 4, PSA 132.47, QED 0.19
Compound (SMILES): Nc1ccc(CC(N)c2csc(Nc3ncccn3)n2)cc1
InChIKey: QCAXBFJHQPBNGN-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 19240 nM (pChEMBL 4.71999979019165)
Descriptors: MW 312.4, ALogP 2.5, HBA 7, HBD 3, PSA 102.74, QED 0.63
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
InChIKey: SRNWOUGRCWSEMX-TYASJMOZSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Activation of TRPM2 (unknown origin)
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 559.32, ALogP -3.28, HBA 17, HBD 8, PSA 291.52, QED 0.14
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)C(=O)Nc1ccc(F)cc1
InChIKey: AQUVQYUFJNDSEH-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 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 731.79, ALogP 7.45, HBA 6, HBD 4, PSA 132.47, QED 0.19
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1
InChIKey: NDHGURROAMTUNH-SOTXCSMQSA-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 = 10650 nM (pChEMBL 4.96999979019165)
Descriptors: MW 413.5, ALogP 4.97, HBA 2, HBD 2, PSA 44.37, QED 0.59
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: PBKGJIYWLALRHB-KMRPOYNRSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 38690 nM (pChEMBL 4.409999847412109)
Descriptors: MW 660.82, ALogP 6.5, HBA 7, HBD 2, PSA 96.27, QED 0.17
Compound (SMILES): CS(=O)(=O)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2ccccc2)cc1
InChIKey: PJULWIACZWVPPT-PIIMJCKOSA-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 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.44, ALogP 2.05, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O
InChIKey: VVSSILIDZXRQQE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of recombinant human ALDH1A1 using propionaldehyde as substrate preincubated for 2 mins with NAD+ followed by substrate addition by UV-Vis spectrophotometric analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.39, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.67
Compound (SMILES): CC(=O)c1ccc(Nc2nc(C(N)Cc3ccc(N)cc3)cs2)cc1
InChIKey: OZWOBLQEJIQFDY-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 30410 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.46, ALogP 3.91, HBA 6, HBD 3, PSA 94.03, QED 0.46
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)Cc1cccc(C(F)(F)F)c1
InChIKey: ZWEDFXZUTGJBMW-ZTNZZFSWSA-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 = 9890 nM (pChEMBL 5)
Descriptors: MW 593.69, ALogP 6.35, HBA 5, HBD 1, PSA 57.94, QED 0.28
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O
InChIKey: YWADXHNDBHGHLS-HNMNOHOESA-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 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 568.69, ALogP 3.99, HBA 8, HBD 1, PSA 97.77, QED 0.44
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-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 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 684.8, ALogP 7.28, HBA 6, HBD 3, PSA 103.37, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cc2c(ccc3occc32)o1
InChIKey: CIZQUNGDZXJWAU-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 203.15, ALogP 3.09, HBA 4, HBD 0, PSA 69.42, QED 0.45
Compound (SMILES): CC(CCl)n1c(=O)c2ccccc2n1S(C)(=O)=O
InChIKey: PWVCMLQAIRKDLN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of myeloperoxidase (unknown origin) assessed as reduction in enzymatic hypochlorous acid production by spectrophotometry based taurine chlorination assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.76, ALogP 1.41, HBA 5, HBD 0, PSA 61.07, QED 0.8
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIKey: LFOOAYMMTLFPQJ-HHHXNRCGSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 592.69, ALogP 4.93, HBA 5, HBD 3, PSA 114.97, QED 0.3
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C(=O)Cc1ccccc1
InChIKey: ZWIWLPQXFVXUPT-AFKLWXAFSA-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 564.68, ALogP 3.7, HBA 5, HBD 1, PSA 87.15, QED 0.46
Compound (SMILES): CC(C)CCN1C(=O)c2ccccc2C1c1nnnn1-c1ccc2c(c1)OCCO2
InChIKey: WYBRAYINPXUBME-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 405.46, ALogP 3.02, HBA 7, HBD 0, PSA 82.37, QED 0.65
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
InChIKey: NUAKBWXMSMHBBB-WCPDHXNLSA-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 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 707.33, ALogP 5.91, HBA 7, HBD 3, PSA 137.51, QED 0.31
Compound (SMILES): CCCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4F)CCCCN3[C@H]2CO)cc1
InChIKey: LGCIZDZJZUDGJK-RMTZWNOUSA-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 = 22430 nM (pChEMBL 4.650000095367432)
Descriptors: MW 470.61, ALogP 3.59, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): O=C(NC1CCCCC1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(-c2ccc(F)cc2)cc1
InChIKey: KKQZKEDHPFGRLM-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 = 17150 nM (pChEMBL 4.769999980926514)
Descriptors: MW 393.51, ALogP 4.27, HBA 2, HBD 2, PSA 44.37, QED 0.82
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-BHUVWSLTSA-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 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
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)S(=O)(=O)c1ccccc1
InChIKey: ZUCJYVPDHBVELS-DWAIMSSFSA-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 734.84, ALogP 6.47, HBA 7, HBD 3, PSA 137.51, QED 0.24
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-LGVUCKNBSA-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 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 605.68, ALogP 5.61, HBA 5, HBD 2, PSA 99.18, QED 0.38
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-VFNZBSSOSA-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 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.1, ALogP 4.33, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C#CCC(C)C)cc4)[C@@H]3C2)c1
InChIKey: WJFNNSWULALGOK-KCHLEUMXSA-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 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 496.67, ALogP 3.71, HBA 5, HBD 1, PSA 70.08, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3C(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIKey: PPXJXHKRZRHSLE-JNOFGXDLSA-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 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 736.91, ALogP 4.22, HBA 11, HBD 2, PSA 177.81, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#CC4CCCC4)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
InChIKey: ZVNXGMIOBNLKAN-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 = 6490 nM (pChEMBL 5.190000057220459)
Descriptors: MW 590.76, ALogP 3.33, HBA 7, HBD 1, PSA 113.45, QED 0.49
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1C[C@@H]2N[C@H](C1)[C@@H]2c1ccc(/C=C/c2ccccc2)cc1
InChIKey: KXXMWVNNCOMOBP-SOTXCSMQSA-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 = 21680 nM (pChEMBL 4.659999847412109)
Descriptors: MW 463.5, ALogP 5.85, HBA 2, HBD 2, PSA 44.37, QED 0.48
Compound (SMILES): Cc1ccccc1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccccc1
InChIKey: BSZANXVQBHWUHH-UIOOFZCWSA-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 = 7722 nM (pChEMBL 5.110000133514404)
Descriptors: MW 504.03, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.48
Compound (SMILES): CCc1c(C2CC2)ncn1Cc1cccc(-c2ccccc2)c1.O=C(O)C(F)(F)F
InChIKey: BPIOKXGOTBOSBG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 24530 nM (pChEMBL 4.610000133514404)
Descriptors: MW 302.42, ALogP 5.04, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: ATKVLZXPDKXMDU-KFDHSVMUSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 51520 nM (pChEMBL 4.289999961853027)
Descriptors: MW 656.61, ALogP 4.34, HBA 7, HBD 2, PSA 133.32, QED 0.35
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KHFPDWFEACXBKS-AWYDNWMNSA-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 678.25, ALogP 6.21, HBA 7, HBD 2, PSA 108.41, QED 0.19
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C
InChIKey: PXOSMEYXQXLIQR-ZAUAPEEVSA-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 = 10520 nM (pChEMBL 4.980000019073486)
Descriptors: MW 741.33, ALogP 4.86, HBA 10, HBD 2, PSA 168.58, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DODOMVFYZBDRPB-ITOWZWGRSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HDL Counter Assay: 3/24 Cytotox Measured in Cell-Based System Using Plate Reader - 2085-02_Inhibitor_Dose_DryPowder_Activity_Set6. (Class of assay: confirmatory) 
Measurement: AC50 = 49210 nM (pChEMBL 4.309999942779541)
Descriptors: MW 653.2, ALogP 4.55, HBA 7, HBD 2, PSA 121.18, QED 0.27
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C(=O)c1ccc(Cl)cc1
InChIKey: KOSHVSUTRJPFSQ-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 556.1, ALogP 4.85, HBA 5, HBD 2, PSA 99.18, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)O3)cc1
InChIKey: DMUNWDRJYSJGNH-KERYWQKISA-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 633.76, ALogP 3.4, HBA 7, HBD 2, PSA 133.32, QED 0.37
Compound (SMILES): CN1CC(c2ccc(Cl)c(Cl)c2)[C@@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12
InChIKey: BTWLIFRLOVAGRN-RLNIWOOCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 479.36, ALogP 5.13, HBA 4, HBD 1, PSA 58.64, QED 0.53
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-BYIYZAFRSA-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 735.87, ALogP 6.44, HBA 8, HBD 2, PSA 117.64, QED 0.24
Compound (SMILES): O=C(NCCc1ccccc1Cl)[C@@H]1CCCN1C(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1F)c1ccccc1
InChIKey: WCJHEFVHVOAPCF-ZCYQVOJMSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 12412 nM (pChEMBL 4.909999847412109)
Descriptors: MW 562.04, ALogP 3.99, HBA 4, HBD 2, PSA 95.58, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C4=CCCCC4)cc3[C@@H]21
InChIKey: OISKMIDGBWGEMM-IHLLOCCUSA-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 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 442.56, ALogP 4.32, HBA 4, HBD 2, PSA 69.64, QED 0.74
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccc4c(c3)OCO4)C1=C[C@H](COCc1ccccc1)O[C@@H]2C
InChIKey: LUDMEYLYEKOCRL-ONLAVICLSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 10084 nM (pChEMBL 5)
Descriptors: MW 670.76, ALogP 4.57, HBA 9, HBD 1, PSA 121.86, QED 0.26
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: NJHUJZWBYRHXDV-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
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(F)cc3)ccc2O1
InChIKey: UQRVVYXDOOLUAO-DLVGFNCXSA-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 < 235 nM (pChEMBL 6.629000186920166)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): COC(=O)[C@]12C[C@H](CC(=O)NCCc3ccccc3OC)C(=O)N(Cc3ccccc3)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIKey: ZWOOGKOJFCFNJF-LTJKKWLXSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2451 nM (pChEMBL 5.610000133514404)
Descriptors: MW 562.71, ALogP 4.67, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CCCCCCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccc2OC)C[C@@]2(C(=O)OC)C1=C[C@H](C(C)(C)C)O[C@@H]2C
InChIKey: DCQOKFYUWPAURR-RNIUERASSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 5228 nM (pChEMBL 5.28000020980835)
Descriptors: MW 584.8, ALogP 5.83, HBA 6, HBD 1, PSA 94.17, QED 0.22
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1
InChIKey: FICXZKZQFHEYNI-VHFRWLAGSA-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 539.7, ALogP 3.09, HBA 6, HBD 1, PSA 100.04, QED 0.57
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C(=O)NC1CCCCC1
InChIKey: YAJYINBQFXCAPI-DQCZWYHMSA-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 = 8380 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.72, ALogP 3.97, HBA 5, HBD 2, PSA 99.18, QED 0.53
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]c3ccc(Br)cc3c2-c2ccccc2)cc1
InChIKey: IQQPXTGQJUACIQ-AFUMVMLFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 448.32, ALogP 5.37, HBA 3, HBD 2, PSA 66.48, QED 0.32
Compound (SMILES): O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+]
InChIKey: UWBXIFCTIZXXLS-UHFFFAOYSA-L
Target: Protein translocase subunit SecA 2 (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2FUW6
Assay: Inhibition of Staphylococcus aureus ATCC 35556 SecA2 expressed in Escherichia coli BL21-gammaDE3 assessed as reduction in intrinsic ATPase activity incubated for 3 hrs measured by malachite green colorimetric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 973.67, ALogP 9, HBA 4, HBD 2, PSA 87.74, QED 0.09
Compound (SMILES): COc1cccc(-c2ccc([C@H]3[C@@H](CO)N(C(=O)Cc4ccccc4)[C@H]3C#N)cc2)c1
InChIKey: DMVFOJPWTDQZAN-BFLUCZKCSA-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 = 19540 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.49, ALogP 3.78, HBA 4, HBD 1, PSA 73.56, QED 0.67