lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: LWXQFBXIVMABHI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.46, ALogP 4.82, HBA 5, HBD 0, PSA 37.72, QED 0.68
Compound (SMILES): O=C(c1ccco1)N1CCN(c2c3c(nc4cc(-c5cccc(F)c5)nn24)CCCC3)CC1
InChIKey: CFLFRWDNDMTOJV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1790 nM (pChEMBL 5.747000217437744)
Descriptors: MW 445.5, ALogP 3.97, HBA 6, HBD 0, PSA 66.88, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)cc1
InChIKey: FPYBXCFRCGZIGU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  950 nM (pChEMBL 6.021999835968018)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CCN(CC)CCN1CCN(c2cncc(-c3cccc(N)c3)n2)CC1
InChIKey: ZRCOOOGILXCCCK-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 354.5, ALogP 2.19, HBA 6, HBD 1, PSA 61.52, QED 0.77
Compound (SMILES): Cc1cc(C)n2c(Nc3c(C)cccc3C)c(-c3cccnc3)nc2n1
InChIKey: WJCLEWMTNDIJMB-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 343.43, ALogP 4.77, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Competitive inhibition of VEGFR2 (unknown origin) in presence of ATP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 468.85, ALogP 5, HBA 5, HBD 3, PSA 110.1, QED 0.38
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: OSAWQBQHAZWTSA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1990 nM (pChEMBL 5.701000213623047)
Descriptors: MW 528.44, ALogP 6.33, HBA 5, HBD 0, PSA 53.74, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1
InChIKey: BSACQCGUIJTGQL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.48, ALogP 3.92, HBA 7, HBD 2, PSA 102.05, QED 0.46
Compound (SMILES): COc1cccc(-c2nc3nc(C)cc(C)n3c2Nc2c(C)cccc2C)c1
InChIKey: JTUZRQLKVRDXGG-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  15400 nM (pChEMBL 4.811999797821045)
Descriptors: MW 372.47, ALogP 5.38, HBA 5, HBD 1, PSA 51.45, QED 0.52
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of flag-tagged ATM (unknown origin) using p53 as substrate by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)cc(OC)c1OC
InChIKey: QXTIVWMXRYBDIL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.59
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(C(=S)Nc3ccc4ccccc4n3)CC2)c1
InChIKey: VCAHNVKIOIJCJG-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 416.47, ALogP 4.77, HBA 3, HBD 1, PSA 31.4, QED 0.61
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1cccc(C)c1NC(=O)C(c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21
InChIKey: GZFMOWKBRBWABR-UHFFFAOYSA-N
Target: Perilipin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60240
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-1 (PLIN1). (Class of assay: confirmatory) 
Measurement: IC50  2658 nM (pChEMBL 5.574999809265137)
Descriptors: MW 474.52, ALogP 5.37, HBA 6, HBD 1, PSA 100.92, QED 0.37
Compound (SMILES): Cc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCN(C(=O)c5ccco5)CC4)n3n2)c1
InChIKey: WDMNGKPAUXPIBS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  3220 nM (pChEMBL 5.492000102996826)
Descriptors: MW 463.54, ALogP 4.93, HBA 6, HBD 0, PSA 66.88, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(NC=O)c3ncc(-c4ccc(F)cc4)n3c2)cc1
InChIKey: ZMFSIXSNZXKQME-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  14608 nM (pChEMBL 4.835000038146973)
Descriptors: MW 409.44, ALogP 3.78, HBA 5, HBD 1, PSA 80.54, QED 0.51
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1
InChIKey: XKUYPKJDCSJEHV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35878 nM (pChEMBL 4.445000171661377)
Descriptors: MW 373.45, ALogP 1.85, HBA 4, HBD 2, PSA 87.74, QED 0.75
Compound (SMILES): Cc1csc(N2N=C(c3cccs3)CC2c2ccc(F)cc2)n1
InChIKey: WDMYQFSMYIMZMI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 343.45, ALogP 5.01, HBA 5, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1cccc(C2CC(c3ccccc3)=NN2c2ccccc2)c1
InChIKey: JPJQKHGGQKIEGI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 328.42, ALogP 5.05, HBA 3, HBD 0, PSA 24.83, QED 0.67
Compound (SMILES): CN(C)c1ccc(C2=NN(c3ccccc3)C(c3ccccc3)C2)cc1
InChIKey: RLZQREWJMDDKOA-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Lethal Factor protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.46, ALogP 5.11, HBA 3, HBD 0, PSA 18.84, QED 0.66
Compound (SMILES): Cc1ccc(CNc2nc(-c3ccccn3)nnc2-c2ccccc2)cc1C
InChIKey: AWZVHCWUAXKFFK-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Activation of human HIF1alpha expressed in human U2OS cells assessed as increase in VEGF expression by RT-PCR analysis
Measurement: EC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 367.46, ALogP 4.83, HBA 5, HBD 1, PSA 63.59, QED 0.55
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Antagonist activity at resistant Smo D473H mutant (unknown origin) in presence of GDC0449
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 512.51, ALogP 4.93, HBA 6, HBD 0, PSA 67.15, QED 0.36
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1
InChIKey: IJYKINDTCHVWHF-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.55, ALogP 6.02, HBA 5, HBD 1, PSA 54.88, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: WXHYFUVEJDZJNH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 494, ALogP 5.68, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Capra hircus
UniProt: H9B8T9
Assay: Competitive inhibition of goat liver cathepsin B using BANA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): COc1ccc(-c2cn3nc(-c4ccccc4)c(-c4ccccc4)nc3n2)cc1
InChIKey: IGBZPUXTHNECDC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.44, ALogP 5.13, HBA 5, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): Cc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: UAJCLOXUWRUHEG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 333.46, ALogP 5.12, HBA 4, HBD 0, PSA 28.49, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CS(=O)(=O)c2ccc(C)cc2)c(OC)c1
InChIKey: UFPRPFJUTDCQMG-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  10014 nM (pChEMBL 4.999000072479248)
Descriptors: MW 349.41, ALogP 2.42, HBA 5, HBD 1, PSA 81.7, QED 0.87
Compound (SMILES): CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C1CCCCC1)C(=O)c1ccccc12
InChIKey: MVMHJLQYKDYXKF-NAKRPHOHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.57, ALogP 4.6, HBA 6, HBD 0, PSA 74.3, QED 0.56
Compound (SMILES): COc1ccc(C2=NN(c3nc(C)cs3)C(c3ccccc3)C2)cc1
InChIKey: LWXQFBXIVMABHI-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.46, ALogP 4.82, HBA 5, HBD 0, PSA 37.72, QED 0.68
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.85, ALogP 5, HBA 5, HBD 3, PSA 110.1, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cc4ccccc4o3)n2C)cc1
InChIKey: BSACQCGUIJTGQL-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.48, ALogP 3.92, HBA 7, HBD 2, PSA 102.05, QED 0.46
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human MCF7 cells assessed as reduction in KAP1 phosphorylation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): COc1cc(C2CC(c3ccccc3)=NN2c2ccccc2)cc(OC)c1OC
InChIKey: QXTIVWMXRYBDIL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.47, ALogP 5.07, HBA 5, HBD 0, PSA 43.29, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6WQJ1
Assay: Inhibition of mouse DAGL-alpha expressed in HEK293T cell membranes assessed as inhibition constant pre-incubated for 20 mins before PNP-butyrate substrate addition and measured after 30 mins by surrogate substrate assay
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 5 mM ATP
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
InChIKey: SZBGQDXLNMELTB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presence of SHH by Gli-luciferase reporter assay
Measurement: IC50 = 1.18 nM (pChEMBL 8.930000305175781)
Descriptors: MW 512.51, ALogP 4.93, HBA 6, HBD 0, PSA 67.15, QED 0.36
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): O=C(c1ccccc1)N1CCN(c2cc(-c3ccccc3)nc3cc(-c4cccc(Cl)c4)nn23)CC1
InChIKey: WXHYFUVEJDZJNH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  1810 nM (pChEMBL 5.742000102996826)
Descriptors: MW 494, ALogP 5.68, HBA 5, HBD 0, PSA 53.74, QED 0.32
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-UHFFFAOYSA-N
Target: Cathepsin H (SINGLE PROTEIN), Capra hircus
UniProt: A0A060INS8
Assay: Competitive inhibition of goat liver cathepsin H using Leu-betaNA substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of Ron (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.85, ALogP 5, HBA 5, HBD 3, PSA 110.1, QED 0.38
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM phosphorylation at Ser-1981 residue in human HT-29 cells incubated for 1 hr followed by X-ray irradiation by Hoechst staining based fluorescence plate reader analysis
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human GST-tagged DAGLalpha expressed in HEK293F cell membranes using 1-stearoyl-2-arachidonoyl-sn-glycerol as substrate preincubated for 20 mins followed by substrate addition by enzyme coupled natural substrate assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant-mediated ERK phosphorylation in human A375 cells after 75 mins
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl
InChIKey: PDYXPCKITKHFOZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of Flt-3 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.85, ALogP 5, HBA 5, HBD 3, PSA 110.1, QED 0.38
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using p53 as substrate incubated for 30 mins followed by substrate addition measured after 2 hrs in presence of ATP by HTRF method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: Inhibition mouse DAGLbeta expressed in HEK293T cell membrane fractions using DAG as substrate preincubated for 30 mins followed by ABP HT01 probe addition measured after 30 mins in presence of probe by gel-based ABPP competition assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1cc(N)ccc1OC(F)F
InChIKey: RRHOGZCQDLRHDJ-OBGWFSINSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.42, ALogP 4.07, HBA 7, HBD 2, PSA 103.37, QED 0.4
Compound (SMILES): Clc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)cc1
InChIKey: XPFDBXDITJUQMV-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Powder Set 01. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.83, ALogP 5.7, HBA 2, HBD 0, PSA 15.6, QED 0.6
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition human DAGLalpha expressed in HEK293T cell membrane fractions using DAG as substrate preincubated for 30 mins followed by ABP HT01 probe addition measured after 30 mins in presence of probe by gel-based ABPP competition assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) by [gamma-33P]-ATP radiolabeled enzyme activity assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of C-terminal FLAG-tagged recombinant mTOR (1362 to 2549 residues) (unknown origin) using Biotin-Ahx-Lys-Lys-Ala-Asn-Gln-Val-Phe-Leu-Gly-Phe-Thr-Tyr-Val-Ala-Pro-Ser-Val-Leu-Glu-Ser-Val-Lys-Glu-NH2 as substrate after 90 mins by AlphaScreen assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
InChIKey: KSJWSURRFMYMDY-ZCXUNETKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.42, ALogP 2.33, HBA 7, HBD 0, PSA 79.12, QED 0.76
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: Inhibition of V-tagged mouse DAGLbeta expressed in HEK2934T cell membrane fractions using SAG as substrate assessed as accumulation of 2-AG preincubated for 30 mins followed by probe addition measured after 30 mins by LC-MS natural substrate assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes1 (unknown origin) assessed as kinase-dependent enzymatic production of ADP from ATP using coupled luminescence-based reaction by ADP-Glo kinase assay
Measurement: IC50 = 348.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1cccc(N2CN=c3s/c(=C\c4ccncc4)c(=O)n3C2)c1
InChIKey: JDLLUGKYDHLFDR-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.42, ALogP 1.5, HBA 6, HBD 0, PSA 50.49, QED 0.71
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNAPK (unknown origin) using p53-based peptide substrate preincubated for 5 min prior to ATP addition
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-beta (SINGLE PROTEIN), Mus musculus
UniProt: Q91WC9
Assay: PubChem BioAssay. Late stage assay provider results from the probe development effort to identify inhibitors of diacylglycerol lipase, beta (DAGLb): fluorescence-based dose-response biochemical gel-based competitive Activity-Based Protein Profiling (ABPP) inhibition of DAGLb in vitro. (Class of assay: confirmatory) 
Measurement: IC50  43 nM (pChEMBL 7.367000102996826)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full-length B-Raf V600E mutant (unknown origin)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human recombinant PI3Kalpha using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293T cell membranes overexpressing MAGL using natural substrate 1-stearoyl-2-arachidonoly-sn-glycerol by fluorescence based assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant in human Malme-3M cells assessed as basal ERK phosphorylation
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human recombinant PI3Kbeta using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 using 2-AG as natural substrate by fluorescence based assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Inhibition of 17-AAG-induced HSF1 pathway in human SKOV3 cells assessed as reduction in HSP72 induction preincubated for 1 hr followed by 17-AAG addition measured after 18 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human recombinant PI3Kgamma using PIP2/ATP as substrate incubated for 20 mins followed by substrate addition by Kinase Glo reagent based luminescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of full length recombinant human DAGLalpha expressed in HEK293T cell membranes using PNP butyrate as substrate by colorimetric assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of full length Flag-tagged ATM (unknown origin) using GST-p53(1 to 101 residues) as substrates incubated for 90 mins
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): O=C(N1CCCCC1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: JKJMWHULJIOKPJ-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of HT-01 probe binding to recombinant human DAGLalpha expressed in HEK293T cell membrane proteomes preincubated for 30 mins followed by HT-01 probe addition measured after 30 mins by gel-based competitive activity based protein profiling assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 422.53, ALogP 5.68, HBA 4, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Pirin (SINGLE PROTEIN), Homo sapiens
UniProt: O00625
Assay: Displacement of 6-amino-9-(2-((4-((2-((6-((5-(2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamido)-2-methylphenyl)carbamoyl)quinolin-2-yl)oxy)ethyl)amino)-4-oxobutyl)(methyl)carbamoyl)phenyl)-3-imino-3H-xanthene-4,5-disulfonic acid from pirin (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC
InChIKey: ILBRKJBKDGCSCB-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Competitive inhibition of ATM (unknown origin) measured by ATP-competitive binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 349.35, ALogP 1.87, HBA 9, HBD 1, PSA 113.86, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculovirus expression system
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-RAF (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1
InChIKey: ZGBGPEDJXCYQPH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.53, ALogP 5.04, HBA 6, HBD 2, PSA 99.81, QED 0.44