lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)N2CCCCC2)cc1
InChIKey: SIEYPLBBVFUPJU-LVMDTKJSSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67529 nM (pChEMBL 4.171000003814697)
Descriptors: MW 269.35, ALogP 2.75, HBA 4, HBD 2, PSA 75.27, QED 0.5
Compound (SMILES): CCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: ZYSQXIWWMCFWQT-RIYZIHGNSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 251.35, ALogP 2.7, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)cc1C
InChIKey: LGNUZGQUAFZFKS-XNTDXEJSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN([C@@H](C)c2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QWRCKPSAXDHLDB-KMYQNFSZSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO cells.
Measurement: Kd = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1018.23
Compound (SMILES): C[C@H](c1ccccc1)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: QWRCKPSAXDHLDB-PVTUVMIMSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO cells.
Measurement: Kd = 4168 nM (pChEMBL 5.380000114440918)
Descriptors: MW 1018.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JHZKLNWCMALUKX-QWFCPSLTSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: In vitro inhibition of radioligand binding to human somatostatin receptor (hsst4) expressed in CHO cells.
Measurement: Kd = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1004.2
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2Cl)cc1
InChIKey: ABHCKRUQSBLDMN-DJKKODMXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1
InChIKey: QMQNOQWCKYAACP-LDBZKYBXSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 445.98, ALogP 6.11, HBA 4, HBD 1, PSA 55.05, QED 0.39
Compound (SMILES): N=C1N(/N=C/c2ccccc2)/C(=N/c2ccccc2)C(=S)N1c1ccccc1
InChIKey: QFBPZYKOVCWBFE-KUUIOYTKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 383.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.05, QED 0.52
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2ccccc21
InChIKey: IWPWSPFNBHWTHL-JNKFDQBJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 308.79, ALogP 4.44, HBA 4, HBD 3, PSA 73.73, QED 0.33
Compound (SMILES): N=C(S)N/N=C/c1ccc(C(F)(F)F)cc1
InChIKey: UBFGBNPTIDPPMR-LHHJGKSTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 36230 nM (pChEMBL 4.440000057220459)
Descriptors: MW 247.25, ALogP 2.49, HBA 2, HBD 3, PSA 48.24, QED 0.32
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): CCCCCCOc1ccc(N2C(=O)CC(SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1
InChIKey: DXVAKFMLUVWDMR-PCLIKHOPSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 472.64, ALogP 5.02, HBA 7, HBD 2, PSA 94.85, QED 0.17
Compound (SMILES): CCCCSC(=N)N/N=C/c1ccccc1O
InChIKey: HUKIZSUOJDBGTC-NTEUORMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 251.35, ALogP 2.78, HBA 4, HBD 3, PSA 68.47, QED 0.33
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-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 = 17656 nM (pChEMBL 4.75)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): CCCSC(=N)N/N=C/c1cc(C)ccc1O
InChIKey: ZYSQXIWWMCFWQT-RIYZIHGNSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 46300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 251.35, ALogP 2.7, HBA 4, HBD 3, PSA 68.47, QED 0.44
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: Large ribosomal subunit protein eL19A (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P0CX82
Assay: PUBCHEM_BIOASSAY: Dose Response of TOR pathway GFP-fusion proteins in Saccharomyces cerevisiae specifically RPL19A based on MLPCN hits. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1908, AID488814, AID488818]
Measurement: EC50 = 5003 nM (pChEMBL 5.300000190734863)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN([C@@H](C)c2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QWRCKPSAXDHLDB-KMYQNFSZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CCL-39 cells.
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 1018.23
Compound (SMILES): C[C@H](c1ccccc1)N1CC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: QWRCKPSAXDHLDB-PVTUVMIMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CCL-39 cells.
Measurement: Kd = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1018.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](N)Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)CN(Cc2ccccc2)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JHZKLNWCMALUKX-QWFCPSLTSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: In vitro inhibition of radioligand binding to human Somatostatin receptor type 5 expressed in CCL-39 cells.
Measurement: Kd = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1004.2
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 5054 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): Cc1ccc(/N=C2\C(=S)N(c3ccc(C)cc3)C(=N)N2/N=C/c2ccc(Cl)cc2)cc1
InChIKey: QMQNOQWCKYAACP-LDBZKYBXSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 445.98, ALogP 6.11, HBA 4, HBD 1, PSA 55.05, QED 0.39
Compound (SMILES): N=C1N(/N=C/c2ccccc2)/C(=N/c2ccccc2)C(=S)N1c1ccccc1
InChIKey: QFBPZYKOVCWBFE-KUUIOYTKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.05, QED 0.52
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2ccccc21
InChIKey: IWPWSPFNBHWTHL-JNKFDQBJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 63490 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.79, ALogP 4.44, HBA 4, HBD 3, PSA 73.73, QED 0.33
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 6897 nM (pChEMBL 5.159999847412109)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): Cc1ccc(N/N=C(\C#N)C(=N)S)c(C)c1
InChIKey: LBIBVRVLWYKSPV-XNTDXEJSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1841 nM (pChEMBL 5.739999771118164)
Descriptors: MW 232.31, ALogP 2.5, HBA 4, HBD 3, PSA 72.03, QED 0.32
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIKey: VYPZWWVRCGDIMK-AFUMVMLFSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 3, PSA 92.72, QED 0.32
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): Cc1ccc(N/N=C2/C(=N)N(c3ccccc3)NC2=O)cc1
InChIKey: DUIGWGVHCRFIQF-YNRUJBALSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.29, HBA 4, HBD 3, PSA 80.58, QED 0.76
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): Br.N=c1scc(-c2ccccc2)n1/N=C/c1ccco1
InChIKey: SMIOUIMXEJUVIN-PZKBXWDHSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.33, ALogP 3.17, HBA 5, HBD 1, PSA 54.28, QED 0.73
Compound (SMILES): CSC(=N)N/N=C/c1ccc([N+](=O)[O-])cc1.I
InChIKey: NHMBMMPUEUHRQI-ICSBZGNSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.27, ALogP 1.82, HBA 5, HBD 2, PSA 91.38, QED 0.36
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): COc1ccc(N/N=C(\C#N)C(=N)SCc2ccccc2)cc1
InChIKey: AHNCEMPSZPZZTF-RWGRRXIQSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 94240 nM (pChEMBL 4.03000020980835)
Descriptors: MW 324.41, ALogP 3.9, HBA 6, HBD 2, PSA 81.26, QED 0.48
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): CC1CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32
InChIKey: LHIMHWGGFSPKNN-ISLYRVAYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 4954 nM (pChEMBL 5.300000190734863)
Descriptors: MW 302.4, ALogP 4.54, HBA 4, HBD 3, PSA 73.73, QED 0.31
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2cc(Br)ccc21
InChIKey: GXFFVQWGMMQOAK-NSFLPQOVSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12630 nM (pChEMBL 4.900000095367432)
Descriptors: MW 387.69, ALogP 5.2, HBA 4, HBD 3, PSA 73.73, QED 0.29
Compound (SMILES): N=C(N)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1.O=[N+]([O-])O
InChIKey: NJPGMPJVUNDDCJ-WUBZALIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.39, ALogP 2.42, HBA 5, HBD 3, PSA 92.08, QED 0.39
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-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 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): N=C(N)N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: YGTWHYDKFQWMCH-DJKKODMXSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 12392 nM (pChEMBL 4.909999847412109)
Descriptors: MW 302.77, ALogP 2.74, HBA 3, HBD 3, PSA 83.49, QED 0.45
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 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 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): O=C(O[C@@H]1C[C@@H]2C[C@H]3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey: UKTAZPQNNNJVKR-KJGYPYNMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Potassium channel HERG expressed in mammalian cells
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 324.38, ALogP 2.52, HBA 4, HBD 1, PSA 62.4, QED 0.86
Compound (SMILES): N/C1=N/CCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1
InChIKey: QPJXYZMKAFDSFD-XSLAGTTESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 619.64, ALogP -5.07, HBA 11, HBD 10, PSA 296.53, QED 0.15
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PRDVDZULGOXUCV-XWUOBKMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 572.67, ALogP -2.01, HBA 7, HBD 7, PSA 226.97, QED 0.1
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OCc1ccccc1
InChIKey: GXKAALHUNRRFHX-VOFONVMCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 788.9, ALogP 0.62, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)OC
InChIKey: YAGFPNZGDJXAPL-XDLRERDESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 712.8, ALogP -0.95, HBA 10, HBD 7, PSA 266.71, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: QCEJIUAKOBMHJA-AXKWYGNBSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 815.92, ALogP -0.24, HBA 10, HBD 8, PSA 286.58, QED 0.07
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: QCEJIUAKOBMHJA-NWEZCWROSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 815.92, ALogP -0.24, HBA 10, HBD 8, PSA 286.58, QED 0.07
Compound (SMILES): CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccccc1
InChIKey: SDJZZUWGQQRKKX-VOFONVMCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 787.91, ALogP 0.19, HBA 9, HBD 8, PSA 269.51, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: VQXZIABBULCVKP-DZQZDKHXSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 800.78, ALogP 0.64, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)C(F)(F)C(F)(F)F
InChIKey: VQXZIABBULCVKP-VJDGMENDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 800.78, ALogP 0.64, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
InChIKey: KBTANEXMBBDUOU-MRPWDGRQSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 682.77, ALogP -0.93, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C
InChIKey: KBTANEXMBBDUOU-HDNMJYFKSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of hepatitis C virus (HCV) NS3 protease.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 682.77, ALogP -0.93, HBA 9, HBD 7, PSA 257.48, QED 0.08
Compound (SMILES): CC(=O)N[C@@H]1CSSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: MWLMZCNGBAIZSG-WBOJAVRRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 633.75, ALogP -3.41, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): N/C1=N/CCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N1
InChIKey: QPJXYZMKAFDSFD-XSLAGTTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 619.64, ALogP -5.07, HBA 11, HBD 10, PSA 296.53, QED 0.15
Compound (SMILES): CC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PRDVDZULGOXUCV-XWUOBKMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 572.67, ALogP -2.01, HBA 7, HBD 7, PSA 226.97, QED 0.1
Compound (SMILES): CC(=O)N[C@@H]1CSSC(C)(C)[C@H](C(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)N(C)C1=O
InChIKey: MWLMZCNGBAIZSG-WBOJAVRRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of human washed platelet aggregation
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 633.75, ALogP -3.41, HBA 10, HBD 8, PSA 281.5, QED 0.06