lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccc(C(C)(C)C)cc1
InChIKey: MDNSHYJQDYTGHY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.46, ALogP 4.24, HBA 3, HBD 2, PSA 66.47, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2nc3cc(Cl)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: YHDMXPRISYNNQC-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 338.8, ALogP 3.59, HBA 3, HBD 2, PSA 66.47, QED 0.6
Compound (SMILES): Cc1[nH]n(-c2nc3cc(Br)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: DRVFHKHVXOSBLH-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.25, ALogP 3.7, HBA 3, HBD 2, PSA 66.47, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2nc3cc(C(F)(F)F)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: NFLRWHHKWWPHDS-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 372.35, ALogP 3.96, HBA 3, HBD 2, PSA 66.47, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2nc3cc(C(C)(C)C)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: OMTJOKFMSSRTDW-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.46, ALogP 4.24, HBA 3, HBD 2, PSA 66.47, QED 0.57
Compound (SMILES): Cc1[nH]n(-c2nc3cc(-c4ccccc4)ccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: SEDXIHWLEYIKEF-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 380.45, ALogP 4.61, HBA 3, HBD 2, PSA 66.47, QED 0.48
Compound (SMILES): Cc1[nH]n(-c2nc3c(C)cccc3[nH]2)c(=O)c1Cc1ccccc1
InChIKey: IBLDVYUGZSMUGZ-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 318.38, ALogP 3.25, HBA 3, HBD 2, PSA 66.47, QED 0.61
Compound (SMILES): Cc1ccc2[nH]c(-n3[nH]c(C)c(Cc4ccc(C(F)(F)F)cc4)c3=O)nc2c1
InChIKey: HVRCJNKKIADYID-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 386.38, ALogP 4.27, HBA 3, HBD 2, PSA 66.47, QED 0.55
Compound (SMILES): COc1ccc(Cc2c(C)[nH]n(-c3nc4cc(C)ccc4[nH]3)c2=O)cc1
InChIKey: WNXGSAHREKLRMM-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase alkB homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96Q83
Assay: Inhibition of demethylase activity of PCA-1 (unknown origin) using 3-methyl cytosine oligo DNA as substrate after 1 hr by RT-PCR analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 348.41, ALogP 3.26, HBA 4, HBD 2, PSA 75.7, QED 0.59
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(C)C)cc2)cs1
InChIKey: VAMXVTWBHNEVNA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 353.47, ALogP 2.65, HBA 5, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): C/C=C1\NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)/C(C)=C/C)C(C)C)[C@@H](C)OC(=O)[C@H](CCCc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: UEOZXYXDYDODOQ-LWSXGMMVSA-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 = 12620 nM (pChEMBL 4.900000095367432)
Descriptors: MW 920.03, ALogP 1.04, HBA 12, HBD 10, PSA 307.76, QED 0.08
Compound (SMILES): CC1(C)NC(=O)NC1=O
InChIKey: YIROYDNZEPTFOL-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of human recombinant Lp-PLA2 using PED6 as substrate preincubated for 30 mins followed by substrate addition measured for 20 mins by fluorescence assay
Measurement: IC50 > 1000000 nM (pChEMBL 3)
Descriptors: MW 128.13, ALogP -0.4, HBA 2, HBD 2, PSA 58.2, QED 0.44
Compound (SMILES): CCOC(=O)c1cc(C(=O)OC)c(C)nc1N1CCC(NC2CCCCC2)CC1
InChIKey: KNTDZRQKNDMTFP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  2600 nM (pChEMBL 5.585000038146973)
Descriptors: MW 403.52, ALogP 3.24, HBA 7, HBD 1, PSA 80.76, QED 0.73
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1.O=C(O)C(F)(F)F
InChIKey: MALDJLJAGPEKFD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  510 nM (pChEMBL 6.291999816894531)
Descriptors: MW 387.48, ALogP 3.21, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCC1CCN(c2cccnc2)CC1
InChIKey: KREXNTZCOVZMKX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.56, ALogP 5.3, HBA 5, HBD 1, PSA 53.94, QED 0.61
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1
InChIKey: DHZPVOBOBOZKRK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.96, ALogP 4.96, HBA 5, HBD 0, PSA 48, QED 0.52
Compound (SMILES): COc1cccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C)CC2)c1
InChIKey: WUFORAPUYCXWHQ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  20600 nM (pChEMBL 4.685999870300293)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21
InChIKey: YNVKAENVJKEMOU-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 361.38, ALogP 3.63, HBA 5, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): CC(C)c1ccccc1-c1ncc(F)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: WJOIKYCRIINXLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 398.49, ALogP 6.08, HBA 4, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): CC(C)(C)NC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
InChIKey: DFDBHUORGSXXDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.82, ALogP 3.04, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3C)c2)c1
InChIKey: GNWIURCZAGWVRL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  91 nM (pChEMBL 7.040999889373779)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)c1
InChIKey: CPVWLQBQDHUDMB-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  184 nM (pChEMBL 6.735000133514404)
Descriptors: MW 386.5, ALogP 5.8, HBA 2, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CC(=O)N(C)C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: XRCKNQISJJIMQC-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: PubChem BioAssay. Fluorescence polarization based biochemical confirmatory assay of ChemBridge compounds to identify inhibitors of hepatitis C non-structural protein 3 helicase.   (Class of assay: confirmatory) 
Measurement: IC50  20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 263.68, ALogP 1.99, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): N#Cc1cccnc1
InChIKey: GZPHSAQLYPIAIN-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 104.11, ALogP 0.95, HBA 2, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): Cc1cccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)n1
InChIKey: GJCZABHYBKMHNJ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  6100 nM (pChEMBL 5.215000152587891)
Descriptors: MW 383.92, ALogP 4.7, HBA 3, HBD 0, PSA 36.44, QED 0.75
Compound (SMILES): O=C(O)c1cc(Br)c(O)c(Br)c1
InChIKey: PHWAJJWKNLWZGJ-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of acid-mediated TTR V30M mutant (unknown origin) aggregation preincubated for 30 mins followed by sodium acetate buffer at pH 5.2 addition and measured after 7 days by absorbance based turbidity assay
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 295.91, ALogP 2.62, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIKey: MYHJCTUTPIKNAT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 257.33, ALogP 2.2, HBA 4, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(C)cc1
InChIKey: MASCICWFVRRDOM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 373.92, ALogP 5.66, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cc1ccc(-c2ccc(CNc3nc(-c4ccccc4C(C)C)ncc3C)cc2)cn1
InChIKey: OKTDDNGPJVMMAE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.55, ALogP 6.56, HBA 4, HBD 1, PSA 50.7, QED 0.39
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCC#Cc2cccnc2)c2ccccc2n1
InChIKey: KYOWVODGEUVLFO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.4, ALogP 5.17, HBA 4, HBD 1, PSA 50.7, QED 0.48
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(N3CCN(c4ccccc4)CC3)n2)cc1OC
InChIKey: XSOPROKNVPAYLL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 444.46, ALogP 4.51, HBA 6, HBD 0, PSA 50.72, QED 0.58
Compound (SMILES): COc1ncc(-c2ccc3cc(C(=O)N4CCCC(CO)C4)ccc3c2)cn1
InChIKey: SEJDSNCKWVCPBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  2172.87 nM (pChEMBL 5.663000106811523)
Descriptors: MW 377.44, ALogP 3.15, HBA 5, HBD 1, PSA 75.55, QED 0.76
Compound (SMILES): O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1
InChIKey: YBGGBHCJSAEIAS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 429.28, ALogP 5.59, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)c1
InChIKey: GRCJLLALFPJSKP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(n2)CCCN3Cc2ccccc2C(F)(F)F)cc1
InChIKey: ZPGKGRJKRIBENB-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 17206 nM (pChEMBL 4.760000228881836)
Descriptors: MW 398.43, ALogP 5.73, HBA 3, HBD 0, PSA 25.36, QED 0.56
Compound (SMILES): Nc1[nH]c(C(=O)c2ccc(Br)cc2)c(-c2ccc(Cl)cc2[N+](=O)[O-])c1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: NSYILTRFSNGQMA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69505 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 606.86, ALogP 6.27, HBA 5, HBD 4, PSA 146.91, QED 0.09
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#CCN(C)C)cc2C1=O
InChIKey: LCLGZJMHQFYCPL-ROKPMTFOSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 465.6, ALogP 1.74, HBA 7, HBD 1, PSA 82.03, QED 0.62
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC(O)(Cc4ccccc4)C3)cc2)cc1
InChIKey: SNEGITRPAUGKIL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  8869.15 nM (pChEMBL 5.052000045776367)
Descriptors: MW 425.53, ALogP 4.3, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): COCC(=O)NC[C@@H]1N[C@@H](CO)[C@H]1c1ccc(C2=CCCCC2)cc1
InChIKey: OFUKJGAVVWZAEQ-BJLQDIEVSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.46, ALogP 1.82, HBA 4, HBD 3, PSA 70.59, QED 0.71
Compound (SMILES): CC1=C(O)C(=O)CO1
InChIKey: DLVYTANECMRFGX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase (unknown origin) assessed as reduction in melanin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 114.1, ALogP 0.38, HBA 3, HBD 1, PSA 46.53, QED 0.49
Compound (SMILES): Cc1cccnc1N1CCN(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1
InChIKey: FOSPVJDVVJYNSD-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.91, ALogP 4.2, HBA 3, HBD 0, PSA 39.68, QED 0.79
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NN=C/C=C/c1ccccc1
InChIKey: PZGJVCPKOLRRJG-ZCHOPRNZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69508 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 337.4, ALogP 3.74, HBA 5, HBD 1, PSA 67.49, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCCCC3)ncn2)cc1
InChIKey: XDTMFIJTBZKLMH-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 296.37, ALogP 3.03, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O
InChIKey: CNIGFESSDPOCKS-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of PDE4A (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 454.41, ALogP 3.52, HBA 7, HBD 2, PSA 116.21, QED 0.53
Compound (SMILES): CN1CCN(c2cc(NC(=O)c3ccccc3)ncn2)CC1.O=CO
InChIKey: QPTAFJKLMZFZHA-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 297.36, ALogP 1.48, HBA 5, HBD 1, PSA 61.36, QED 0.93
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)O)ccc1O
InChIKey: VGMWQYFVGDAXSK-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1
InChIKey: UKJFSDXTXDTYFT-IQKBUIRBSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.6, ALogP 2.41, HBA 6, HBD 3, PSA 100.13, QED 0.54
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(Cl)cc1
InChIKey: TWOXTKVDOBKFKQ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 316.79, ALogP 3.37, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=S(=O)(CS(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1
InChIKey: GNLWRDUYIDEDLG-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 30384 nM (pChEMBL 4.519999980926514)
Descriptors: MW 454.16, ALogP 3.42, HBA 4, HBD 0, PSA 68.28, QED 0.71
Compound (SMILES): CCC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1
InChIKey: IXMQVFSSASHOGM-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 395.55, ALogP 3.83, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): COC(=O)c1cccc(OCc2cc(C(=O)N(C)C(C)c3ccccn3)no2)c1
InChIKey: YWHBFBTWPNKWME-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: IC50  11050 nM (pChEMBL 4.956999778747559)
Descriptors: MW 395.42, ALogP 3.27, HBA 7, HBD 0, PSA 94.76, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(N3CCOCC3)cc2)c2ccccc2n1
InChIKey: KELVOQMKNLYABO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 464.49, ALogP 5.76, HBA 5, HBD 1, PSA 50.28, QED 0.41
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCCC4(C3)OCCO4)cc2)cc1
InChIKey: ASYGBBXXRMDBMG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  7172.95 nM (pChEMBL 5.144000053405762)
Descriptors: MW 377.44, ALogP 3.07, HBA 4, HBD 0, PSA 48, QED 0.76
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(Nc3cccc(Cl)c3)ncn2)c1
InChIKey: ACHDMCQIWZSIFW-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 384.82, ALogP 4.14, HBA 6, HBD 2, PSA 85.37, QED 0.66
Compound (SMILES): CCC(=O)N1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C
InChIKey: HMJCVLNZUQFBLU-ISVBNAPWSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9440 nM (pChEMBL 5.03000020980835)
Descriptors: MW 435.52, ALogP 2.01, HBA 5, HBD 1, PSA 82.85, QED 0.78
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1cccc(F)c1
InChIKey: PXHLCMRLIZCRQB-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 286.31, ALogP 2.47, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1N2CC1CC1
InChIKey: KDGSTLFKENTOSF-VIQQZEJYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 11090 nM (pChEMBL 4.960000038146973)
Descriptors: MW 495.62, ALogP 3.71, HBA 5, HBD 2, PSA 74.57, QED 0.5
Compound (SMILES): CCC1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1
InChIKey: ZOGBMBDSIWSIKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  1802.34 nM (pChEMBL 5.74399995803833)
Descriptors: MW 363.46, ALogP 3.47, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]
InChIKey: PLHREJBSQUSUCW-UHFFFAOYSA-M
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of recombinant human FAP extracted from S2 cells immobilized on plate surface using specific antibody assessed as inhibition constant measured after 2 hrs incubation by DNA-linked Inhibitor Antibody Assay (DIANA)
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.47, ALogP 2.25, HBA 6, HBD 3, PSA 138.87, QED 0.45
Compound (SMILES): CCn1nc(C)c(CNC(=O)c2ccc(OC)c(OC3CCN(C(C)C)CC3)c2)c1C
InChIKey: KLEAARUETMFQIW-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 428.58, ALogP 3.71, HBA 6, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: IYVFNTXFRYQLRP-VVSTWUKXSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 742.68, ALogP -2.69, HBA 19, HBD 10, PSA 297.12, QED 0.08
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)O3)cc1
InChIKey: MMCQQUXWRQHPLM-NPKFRGRUSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 649.73, ALogP 4.8, HBA 7, HBD 2, PSA 108.41, QED 0.33
Compound (SMILES): COCC(=O)N1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)N1CCOCC1)[C@@H]2CO
InChIKey: XMUOPSKEXGVNOG-JHYZPPOBSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 493.56, ALogP 1.01, HBA 7, HBD 1, PSA 101.31, QED 0.64
Compound (SMILES): CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C
InChIKey: ZEMIJUDPLILVNQ-ZXFNITATSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 463.56, ALogP 1.32, HBA 8, HBD 2, PSA 128.03, QED 0.37
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCc2ccccc21)c1ccccc1Cl
InChIKey: FMNXMRHPAPTCFG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 364.85, ALogP 2.7, HBA 3, HBD 0, PSA 57.69, QED 0.84
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)C2CC2)c1
InChIKey: BVGMPYZLCZIPRT-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  10170 nM (pChEMBL 4.993000030517578)
Descriptors: MW 324.38, ALogP 3.69, HBA 3, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC)c1
InChIKey: ZAOJSRORLWWOMF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  10 nM (pChEMBL 8)
Descriptors: MW 376.41, ALogP 4.21, HBA 4, HBD 2, PSA 76.66, QED 0.68
Compound (SMILES): COc1cc(Cl)cn2c(-c3cccc(NC4CNC4)n3)cnc12
InChIKey: JIGAGGIJXJGNKQ-UHFFFAOYSA-N
Target: GTPase NRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01111
Assay: AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin Elmer). Assay was performed according to manufacturer protocol.
Measurement: IC50 = 20930 nM (pChEMBL 4.679999828338623)
Descriptors: MW 329.79, ALogP 2.44, HBA 6, HBD 2, PSA 63.48, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccn2)c1)c1ccccc1
InChIKey: LDDNJFAJKYZQHK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  86 nM (pChEMBL 7.065999984741211)
Descriptors: MW 317.35, ALogP 3.59, HBA 3, HBD 2, PSA 71.09, QED 0.77
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1cc2ccccc2s1.O=CO
InChIKey: KINHVCCPXGGOPW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 338.44, ALogP 3.93, HBA 5, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): O=C(C1CCN(c2ncccc2Cl)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: WUBCYSSIRVGHNL-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  11317 nM (pChEMBL 4.946000099182129)
Descriptors: MW 404.34, ALogP 5.05, HBA 3, HBD 0, PSA 36.44, QED 0.7
Compound (SMILES): COCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CCC3)ccc2OC[C@@H]1C
InChIKey: WEZMNWQXUMSVMO-PNLZDCPESA-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 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 475.59, ALogP 2.4, HBA 6, HBD 1, PSA 97.41, QED 0.7
Compound (SMILES): COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: WHZRGLCOYNCFFZ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 542.69, ALogP 6.24, HBA 8, HBD 1, PSA 78.27, QED 0.2
Compound (SMILES): C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O1
InChIKey: OMPYFAIFRLVIFJ-SFOWLQBLSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 621.74, ALogP 5.9, HBA 6, HBD 2, PSA 91.34, QED 0.36
Compound (SMILES): CS(=O)(=O)N(CC(=O)NC1CCC1)c1cc(C(F)(F)F)ccc1Cl
InChIKey: SYOQFKZKJYJENQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  1393 nM (pChEMBL 5.855999946594238)
Descriptors: MW 384.81, ALogP 2.79, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccc(Cl)cc1.Cl
InChIKey: ZAMVVVGRBNNUSR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 394.34, ALogP 6, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1
InChIKey: VUIRVWPJNKZOSS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 384.49, ALogP 4.77, HBA 6, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OCCN1CCCCC1.O=C(O)C(F)(F)F
InChIKey: QXTWECDHSNDNSI-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  760 nM (pChEMBL 6.11899995803833)
Descriptors: MW 401.51, ALogP 3.6, HBA 6, HBD 1, PSA 76.83, QED 0.69
Compound (SMILES): Fc1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: MGHORTOKORHTFC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 406.46, ALogP 6.11, HBA 4, HBD 1, PSA 50.7, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2
InChIKey: ZSTLESFKEAYFOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 289.72, ALogP 3.36, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIKey: LMPGHYHPVDOEQI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  1040 nM (pChEMBL 5.982999801635742)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): CC(C)c1ccccc1-c1ncc(N(C)C)c(NCc2ccc(-c3cccnc3)cc2)n1
InChIKey: IPNIYJAIHGHHOQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 423.56, ALogP 6.01, HBA 5, HBD 1, PSA 53.94, QED 0.39
Compound (SMILES): O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIKey: GYMQUTDNCBQUEC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_DryPowder_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 23880 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.48, ALogP 2.62, HBA 4, HBD 0, PSA 62.62, QED 0.68
Compound (SMILES): C=CCC1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1
InChIKey: BUHNJUNSVVBFTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators mGlu3 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  783.06 nM (pChEMBL 6.105999946594238)
Descriptors: MW 375.47, ALogP 3.64, HBA 3, HBD 1, PSA 49.77, QED 0.66
Compound (SMILES): CN1C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21
InChIKey: QDKBQDQQAVASEY-UKPHBRMFSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 23080 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.42, ALogP 1.89, HBA 5, HBD 2, PSA 105.17, QED 0.82
Compound (SMILES): C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(CCCCCCCC)C1=O
InChIKey: ZYJFYPRYFBOXTI-MLUWVZQDSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67518 nM (pChEMBL 4.171000003814697)
Descriptors: MW 500.68, ALogP 4.21, HBA 5, HBD 1, PSA 84.94, QED 0.23
Compound (SMILES): CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIKey: GPNYZBKIGXGYNU-UHFFFAOYSA-N
Target: Endoplasmic reticulum chaperone BiP (SINGLE PROTEIN), Homo sapiens
UniProt: P11021
Assay: Inhibition of GRP78 (26 to 636 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells pre-incubated for 10 mins before FITC-NRLLLTG fluorescent peptide addition in presence of 20 uM ADP followed by further incubation for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 368.56, ALogP 6.41, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCOc1cc(CNC2CC2)cc(Cl)c1OCc1ccc(F)cc1.Cl
InChIKey: UVULIQMMGZHRIS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 349.83, ALogP 4.71, HBA 3, HBD 1, PSA 30.49, QED 0.75
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C)CC2)cc1
InChIKey: ZZGCPPUHSUOFSB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  3510 nM (pChEMBL 5.454999923706055)
Descriptors: MW 379.5, ALogP 4.16, HBA 3, HBD 0, PSA 36.02, QED 0.78
Compound (SMILES): O=C(Nc1cc(NCC2CCCO2)ncn1)c1ccccc1
InChIKey: LPXGETIJJUBSHC-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 298.35, ALogP 2.32, HBA 5, HBD 2, PSA 76.14, QED 0.89
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(F)c3)c2)c1
InChIKey: TVJKLRGWWVXFLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 348.38, ALogP 4.64, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(Nc1cc(N2CCCC2)ncn1)c1ccccc1
InChIKey: AWPWVWDDMFVASR-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 268.32, ALogP 2.33, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CS(=O)(=O)N(Cc1nc2ccccc2[nH]1)c1ccccc1Cl
InChIKey: MGBRRMNHLSQNBY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  2456 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.82, ALogP 3.18, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCCC2)CC1
InChIKey: WBAILAAMWHNMAW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 410.36, ALogP 3.91, HBA 5, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Clc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: KCFFGQZFWUERFK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 272.76, ALogP 4.53, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1
InChIKey: FFMXEBNGTJXMKR-SFTDATJTSA-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 = 15270 nM (pChEMBL 4.820000171661377)
Descriptors: MW 493.58, ALogP 2.97, HBA 4, HBD 2, PSA 95.58, QED 0.56
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(Nc2ccccc2)CC1
InChIKey: PEIXUEXAPDKXCQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 390.28, ALogP 3.71, HBA 5, HBD 1, PSA 54.46, QED 0.81
Compound (SMILES): Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O
InChIKey: RWEVIPRMPFNTLO-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.23, ALogP 1.83, HBA 6, HBD 3, PSA 92.59, QED 0.35