lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WXRKRODRLZRAGZ-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Binding potency against Vasopressin V1 receptor in rat liver cells.
Measurement: Kd = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1171.42
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: KAOLGZBCUUKYAG-SBFCBURCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition of the 3 nM VP stimulation of phospholipase-C in cultured WRK cells was used as a V1-mediated assay (Vasopressin V1 receptor)
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 1186.47
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: FSSAYAPHELHNQD-CVHDTDHSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 4790 nM (pChEMBL 5.320000171661377)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: SZJRAVQDIZTUPM-UFRBEDTPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Br.CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: UKYOKTLHKXPNMH-QLOBERJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JIUMPKHLZSBSMZ-OZIFAFRSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cc1cn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C3(OS(=O)(=O)C=C3N)[C@H]2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O
InChIKey: YMSLYTIPSGCZRM-CXFIUDIKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration required to inhibit HIV-1 induced cytopathicity by 50% in CEM cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 589.86
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration against human Melanocortin 4 receptor (hMC4R)
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1095.28
Compound (SMILES): C[C@@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CTHNSQKRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-NAACQRFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibitory activity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: IC50 = 1018 nM (pChEMBL 5.989999771118164)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: ZDTNKHNZNGPMJY-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 312.42, ALogP 5.35, HBA 2, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): C[N+](C)(C)C[C@H](N)CC(=O)[O-]
InChIKey: DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18886
Assay: Inhibition of CPT2 in 24 hrs fasted rat liver mitochondria assessed as palmitoylcarnitine oxidation by radiometry
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 160.22, ALogP -1.84, HBA 3, HBD 1, PSA 66.15, QED 0.49
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-OPNVAXOVSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of binding to human Retinoic acid receptor RXR DEF domain
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CKRZHRKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: Ki > 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-UPNDPRHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CO)C1
InChIKey: MVNHJEXPDKVMJY-DGCLKSJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Ability to displace [3H]WIN-35428 binding to dopamine transporter from rat striatal membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 239.75, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-GVZGATEGSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1644.98
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol.
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-BIVRFLNRSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17164
Assay: Inhibitory activity measured against alpha-L-fucosidase of rat epididymis by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WXRKRODRLZRAGZ-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1171.42
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: KAOLGZBCUUKYAG-SBFCBURCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Binding affinity towards Vasopressin V2 receptor in LLCPK cells
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 1186.47
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: FSSAYAPHELHNQD-CVHDTDHSSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: SZJRAVQDIZTUPM-UFRBEDTPSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Br.CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: UKYOKTLHKXPNMH-QLOBERJESA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JIUMPKHLZSBSMZ-OZIFAFRSSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP production in cell free homogenates of goldfish retinal tissue
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration for intracellular cAMP accumulation in L-cells expressing Melanocortin 4 receptor
Measurement: EC50 = 2.52 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1095.28
Compound (SMILES): C[C@@H](c1ccc([N+](=O)[O-])cc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-NAACQRFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity measured against [3H]CTOP (Opioid receptor mu 1) in rat brain using radioreceptor binding assays.
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CO)C1
InChIKey: MVNHJEXPDKVMJY-DGCLKSJQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high-affinity uptake of [3H]dopamine at dopamine transporter into rat striatal nerve endings (synaptosomes)
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 239.75, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13) in fluorimetric assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Beta-glucosidase A (SINGLE PROTEIN), Caldicellulosiruptor saccharolyticus
UniProt: P10482
Assay: Inhibitory activity towards Beta-Glucosidase from Caldocellum saccharol
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-BIVRFLNRSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Compound was tested for binding affinity against alpha-glucosidase
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Inhibitory concentration against human Melanocortin 5 receptor (hMC5R)
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1095.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-GVZGATEGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 3.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1644.98
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro selective inhibition against matrix metalloprotease-1 (MMP-1) using a fluorimetric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Neutral alpha-glucosidase C (SINGLE PROTEIN), Mus musculus
UniProt: Q8BVW0
Assay: Concentration that causes 50% inhibition of mammalian alpha-glucosidase (isomaltase) was determined in rat intestine
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-JYNRXONWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Effective concentration that was able to generate 50% maximal intracellular cAMP in L-cells transfected with Melanocortin 5 receptor
Measurement: EC50 = 6.01 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1095.28
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZUM4
Assay: Concentration that causes 50% inhibition of mammalian lactase beta-galactosidase was determined in rat intestine
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-GVZGATEGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1644.98
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro selective inhibition against Matrix metalloprotease-9 (MMP-9) using fluorimetric assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-NNIVGBBESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): O=C(NC[C@@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(CCC3CCNCC3)sc2s1
InChIKey: VSANDTNNMCAWJM-LJQANCHMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: The compound was tested in vivo for the inhibition of aggregation of human gel-filtered platelets(GFP)
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.69, ALogP 3.06, HBA 7, HBD 4, PSA 124.6, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-KAWFJRQCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCCN1C(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(=O)O
InChIKey: NLYDHALMGUSTFD-XHVFSLISSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 622.81, ALogP 0.08, HBA 9, HBD 6, PSA 188.16, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: KXDGVOMWEJNZDH-SVOMHHGBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 30 mM potassium phosphate buffer
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 885.98, ALogP 2.58, HBA 10, HBD 9, PSA 271.75, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-NNIVGBBESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: KXDGVOMWEJNZDH-SVOMHHGBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 5 mM potassium phosphate and 50 mM HEPES buffer
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 885.98, ALogP 2.58, HBA 10, HBD 9, PSA 271.75, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1)C(N)=O
InChIKey: KXDGVOMWEJNZDH-SVOMHHGBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q04631
Assay: Inhibition of rat brain farnesyltransferase in 50 mM HEPES buffer
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 885.98, ALogP 2.58, HBA 10, HBD 9, PSA 271.75, QED 0.05
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)c3ccccc3)ccc2O1
InChIKey: RIWPGCWMYFCJEG-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 = 6960 nM (pChEMBL 5.159999847412109)
Descriptors: MW 734.84, ALogP 6.47, HBA 7, HBD 3, PSA 137.51, QED 0.24
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(NC(=O)c3ccccc3)cc2C1=O
InChIKey: KVYNYDNSHYPGTF-FBTROWELSA-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 = 9330 nM (pChEMBL 5.03000020980835)
Descriptors: MW 669.79, ALogP 6.89, HBA 6, HBD 2, PSA 91.34, QED 0.27
Compound (SMILES): CN(Cc1ccccc1)N=Nc1[nH]cnc1C(N)=O
InChIKey: BVEKLRFEXUUIHL-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 = 21250 nM (pChEMBL 4.670000076293945)
Descriptors: MW 258.29, ALogP 1.64, HBA 4, HBD 2, PSA 99.73, QED 0.63
Compound (SMILES): O=C(CSc1nnc2scc(-c3ccccc3)n12)Nc1ccc(Cl)cc1
InChIKey: WKBQVKMGQWVLLD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IOD1 by HTS assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.92, ALogP 4.84, HBA 6, HBD 1, PSA 59.29, QED 0.49
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-BWLKTWDLSA-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 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 705.84, ALogP 6.43, HBA 7, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: FDGHAWSAFBNHNV-VHFRWLAGSA-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 = 23130 nM (pChEMBL 4.639999866485596)
Descriptors: MW 516.68, ALogP 4.12, HBA 5, HBD 1, PSA 70.08, QED 0.56
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)S(=O)(=O)c1cccc(F)c1
InChIKey: QBEIQJOXWRLXRW-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 = 11630 nM (pChEMBL 4.929999828338623)
Descriptors: MW 593.72, ALogP 4.66, HBA 6, HBD 1, PSA 92.08, QED 0.35
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(Cl)c(Cl)c1)O2
InChIKey: MEDOMUDOKAOXGY-UHMYUZELSA-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 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 639.6, ALogP 4.68, HBA 8, HBD 2, PSA 125.21, QED 0.35
Compound (SMILES): COc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2S(=O)(=O)c2ccc(F)cc2)[C@H](CO)N3C)cc1
InChIKey: GNSHHRJMKAZSTL-ZSQFBXSQSA-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 = 8980 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.58, ALogP 4.06, HBA 5, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIKey: FXKGBQXSWNCJAQ-GUTACTQSSA-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 = 8933 nM (pChEMBL 5.050000190734863)
Descriptors: MW 472.97, ALogP 2.74, HBA 5, HBD 2, PSA 100.63, QED 0.58
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@H]2C)c1
InChIKey: ZFRPCBGONKGXGW-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 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 605.76, ALogP 4.53, HBA 7, HBD 1, PSA 101.31, QED 0.33
Compound (SMILES): Cc1cccc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)N(C)c4ccc(-c5ccc(C#N)cc5)cc4[C@@H]32)c1
InChIKey: KAZMPFVHMXWNSE-DURWQBQJSA-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 = 10060 nM (pChEMBL 5)
Descriptors: MW 473.6, ALogP 4.1, HBA 5, HBD 1, PSA 84.64, QED 0.62
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)NC3CCCCC3)ccc2O1
InChIKey: ZGZURALGAMDSDO-VUYBWUDLSA-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 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 690.85, ALogP 7.09, HBA 6, HBD 3, PSA 103.37, QED 0.27
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)C(=O)C1CCCCC1
InChIKey: YKSLXRUXKLNNEB-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 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 692.32, ALogP 5.98, HBA 7, HBD 2, PSA 125.48, QED 0.35
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-PSXRRJEGSA-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 = 9870 nM (pChEMBL 5.010000228881836)
Descriptors: MW 571.1, ALogP 4.33, HBA 6, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)N2CC(=O)N3[C@H](C2)[C@H](c2ccc(/C=C/c4ccccc4)cc2)[C@@H]3CO)cc1
InChIKey: NUNOLATUTKCNJB-KQXNXAOQSA-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 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.57, ALogP 4.07, HBA 4, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@H](C)Oc3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
InChIKey: VVMLJOLDPBRLSP-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 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 736.35, ALogP 5.57, HBA 8, HBD 2, PSA 142.55, QED 0.29
Compound (SMILES): Cn1cnc(S(=O)(=O)N2C[C@@H]3N[C@H](C2)[C@@H]3c2ccc(-c3ccccc3F)cc2)c1
InChIKey: GMNZGGJWOJJWDN-KXTWHKPSSA-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 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.49, ALogP 2.35, HBA 5, HBD 1, PSA 67.23, QED 0.71
Compound (SMILES): COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(S(=O)(=O)c2cccc(C)c2)CC1
InChIKey: RYJJLUIBNDVHBM-MUUNZHRXSA-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 606.72, ALogP 4.94, HBA 6, HBD 2, PSA 104.11, QED 0.34
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)NC1CCCCC1
InChIKey: MJLMJXYCUJDZRA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2S(=O)(=O)c2ccccc2C)[C@H](CO)N3C)c1
InChIKey: MVHWPZSPANPCTM-LNBJVWSJSA-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 = 10390 nM (pChEMBL 4.980000019073486)
Descriptors: MW 478.61, ALogP 4.23, HBA 5, HBD 1, PSA 70.08, QED 0.59
Compound (SMILES): Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)c2c(=O)[nH]1.[Na+].[Na+]
InChIKey: NYDXNILOWQXUOF-GXKRWWSZSA-L
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition of human thymidylate synthase using dUMP as substrate by spectrophotometric method
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 427.42, ALogP 0.67, HBA 6, HBD 6, PSA 191.26, QED 0.29
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(Cl)cc2)OCCCC[C@H](C)O3)cc1
InChIKey: LTBMLRZREJTXIR-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 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 736.35, ALogP 5.57, HBA 8, HBD 2, PSA 142.55, QED 0.29
Compound (SMILES): C(=C/c1ccc([C@H]2[C@@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]2N3)cc1)\c1ccccc1
InChIKey: TZCNQHQFHJRCDL-LEOXMXONSA-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 = 20210 nM (pChEMBL 4.690000057220459)
Descriptors: MW 410.52, ALogP 4.53, HBA 4, HBD 1, PSA 33.73, QED 0.63
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: PEUKOTPXCYQHOA-ZUDLYUOYSA-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 = 11970 nM (pChEMBL 4.920000076293945)
Descriptors: MW 690.85, ALogP 7.66, HBA 6, HBD 3, PSA 103.37, QED 0.26
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)Cc1ccc(Cl)c(Cl)c1
InChIKey: ORTMWWQHMCADOR-ZCKQCUHLSA-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 741.18, ALogP 7.38, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: ZBLCOVKAEUNWGN-UDKTZTBJSA-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 = 16620 nM (pChEMBL 4.78000020980835)
Descriptors: MW 573.74, ALogP 3.87, HBA 7, HBD 3, PSA 111.37, QED 0.33
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-CZWSTMTISA-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 = 10660 nM (pChEMBL 4.96999979019165)
Descriptors: MW 702.79, ALogP 7.42, HBA 6, HBD 3, PSA 103.37, QED 0.21
Compound (SMILES): C[C@@H]1CN([C@H](C)CN(C)C)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: MIZPSDDIQOSQOK-PYAKLNENSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: Inhibition of mouse SR-B1 overexpressed in CHO cells assessed as inhibition of transfer of the fluorescent lipid DiI from HDL particles to cells after 3 hrs
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 680.27, ALogP 5.12, HBA 7, HBD 1, PSA 104.19, QED 0.25
Compound (SMILES): COc1ccc(/C=c2/sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)cc1O
InChIKey: GTSVVXUFFMUAPV-PCLIKHOPSA-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 496.59, ALogP 4.04, HBA 7, HBD 1, PSA 73.05, QED 0.46
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)NC2CCCCC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: MJLMJXYCUJDZRA-PIMCHDTMSA-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 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 719.85, ALogP 7.12, HBA 6, HBD 4, PSA 132.47, QED 0.24
Compound (SMILES): CCCCNC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: QWWMJRJCSZMXHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human 15-LOX-1 assessed as reduction in conversion of linoleic acid to 13(S)-HpODE incubated for 10 mins followed by linoleic acid addition by UV-absorbance analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 274.39, ALogP 3.53, HBA 3, HBD 2, PSA 55.12, QED 0.82
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)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: HBJOSWIDKXAZFK-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 = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 713.8, ALogP 7.31, HBA 6, HBD 4, PSA 132.47, QED 0.2
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-FXKJGQKXSA-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 = 5830 nM (pChEMBL 5.230000019073486)
Descriptors: MW 723.83, ALogP 6.57, HBA 7, HBD 2, PSA 108.41, QED 0.24
Compound (SMILES): CC(C)NC(=O)N1Cc2cc(C(=O)NCC(F)(F)F)nc(-c3cccc(-c4cc5ccccc5o4)c3)c2[C@H]1CCO
InChIKey: WUGUQQZCGONQFT-HSZRJFAPSA-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 566.58, ALogP 5.81, HBA 5, HBD 3, PSA 107.7, QED 0.26
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-GTEDWBNGSA-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 711.87, ALogP 6.5, HBA 8, HBD 2, PSA 108.41, QED 0.26
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2
InChIKey: CBAAPWVHONFTKW-KOVGSKFNSA-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_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 724.84, ALogP 6.04, HBA 9, HBD 2, PSA 134.44, QED 0.27
Compound (SMILES): COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(NCc2ccccc2)=NC1c1cccc(F)c1
InChIKey: WJVHBYPUYBRWRJ-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 = 26790 nM (pChEMBL 4.570000171661377)
Descriptors: MW 511.52, ALogP 5.99, HBA 5, HBD 1, PSA 53.93, QED 0.33
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(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
InChIKey: KYFLYNQDFVRDAK-HONCMWONSA-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 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 781.79, ALogP 8.33, HBA 6, HBD 4, PSA 132.47, QED 0.18
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(N(C)C)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: KPMYWLOWNANZDW-OXYPMYLPSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 531.7, ALogP 4.83, HBA 6, HBD 1, PSA 65.48, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: HXECTXYQHLRECE-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 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 719.9, ALogP 5.05, HBA 8, HBD 2, PSA 142.55, QED 0.31
Compound (SMILES): CCCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)Cc4ccccc4)C[C@@H]23)cc1
InChIKey: QBGGOYIGHSRUMN-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 = 29220 nM (pChEMBL 4.53000020980835)
Descriptors: MW 466.65, ALogP 3.59, HBA 4, HBD 1, PSA 60.85, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H](C)CN([C@H](C)CO)C3=O)cc1
InChIKey: DDSCLAZWRCKZSX-ISCCLHIJSA-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 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 648.7, ALogP 5.2, HBA 6, HBD 3, PSA 128.28, QED 0.31
Compound (SMILES): CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: ADEWQMCOYJIEMS-VVZHRXSXSA-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 = 16230 nM (pChEMBL 4.789999961853027)
Descriptors: MW 484.66, ALogP 3.74, HBA 5, HBD 1, PSA 70.08, QED 0.61
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C1=O
InChIKey: OZYYCECXSZQYIA-ANSQWYIGSA-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 619.12, ALogP 4.66, HBA 6, HBD 3, PSA 128.28, QED 0.34
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
InChIKey: AFIPPTVZZVNDIJ-CEMVDLCSSA-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 = 10060 nM (pChEMBL 5)
Descriptors: MW 722.33, ALogP 5.26, HBA 8, HBD 2, PSA 142.55, QED 0.31