lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 41.6 nM (pChEMBL 7.380000114440918)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 456.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 300.9 nM (pChEMBL 6.519999980926514)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition Assay: Test compounds were serially diluted 3-fold in DMSO in a 10 point-curve and 1 uL was spotted into a 384-well microplate in duplicate using a Platemate Plus equipped with 384-channel head (Thermo Scientific). The final top concentration of test compounds in the assay was 10 uM. Positive control (100% inhibition standard) was 1 mM final concentration of SAH and negative control (0% inhibition standard) contained 1 uL of DMSO. Test compounds were then incubated for 30 minutes with 40 uL per well of wild-type EZH2 (final concentration was 4 nM), Y641F EZH2 (final concentration was 0.1 nM) and A677G and A687V EZH2 (for each, final concentration was 2nM) and peptide in 1x assay buffer (20 mM BICINE pH =7.6, 1 mM DTT, 0.002% TWEEN 20 (generic: polysorbate 20), 0.005% BSG). For the wild-type EZH2 and A677G EZH2 assays, biotinylated peptide H3:21-44 with unmethylated K27 was present at a final concentration of 200 nM, while in the A687V EZH2 assay, biotinylated peptide H3.
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of SSH2 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Protein phosphatase Slingshot homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q76I76
Assay: Inhibition of SSH2 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIKey: KQGWVYRXAQEKEX-MHWRWJLKSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 492.27, ALogP 3.48, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRalpha-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RQGOFVOEBXQQJA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QRWSUSUONCKWOH-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.64, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OEVBZJRMGQUWSV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: NTWWBXUIMFTACU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 3.21, HBA 6, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: NQZVKYGHMFGQDB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Inverse agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.64, ALogP 3.75, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: WRMRKHYCNSACQD-VAWYXSNFSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 359.48, ALogP 3.32, HBA 8, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCCC2
InChIKey: QQRPDSIFWASQPQ-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.36, ALogP 3.2, HBA 4, HBD 1, PSA 49.81, QED 0.56
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
InChIKey: PSEXSPQRPGTQJZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 268.43, ALogP 3.5, HBA 5, HBD 1, PSA 49.81, QED 0.73
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(N)c3cc(OC)c(OC)cc3nc2=S)cc1Cl
InChIKey: LHIDDVFXUUCONU-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.88, ALogP 4.08, HBA 7, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: TZABRSKNZQQCGP-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.36, ALogP 2.78, HBA 5, HBD 1, PSA 59.04, QED 0.72
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIKey: XVPDYXAGXFYVDG-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.52, ALogP 3.82, HBA 8, HBD 2, PSA 120.68, QED 0.64
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: DWOZBVPZDFQNFG-UHFFFAOYSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.39, ALogP 3.17, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCC2
InChIKey: ZTVYCPUACCAUGH-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.34, ALogP 2.81, HBA 4, HBD 1, PSA 49.81, QED 0.69
Compound (SMILES): NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.26, ALogP 1.28, HBA 4, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: KJMPBHMMJSMXGO-UHFFFAOYSA-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 266.39, ALogP 3.03, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Secondary assay for Inhibitors of Human Pyruvate Kinase M2 isoform: FLuc Counterscreen. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631, 1379 ]
Measurement: Potency = 4105.3 nM (pChEMBL 5.389999866485596)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIKey: QINPEPAQOBZPOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 541.03, ALogP 4.51, HBA 8, HBD 4, PSA 148.33, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PFUHEDXCYMUYNJ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: Inhibition of MAPKAPK5 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
InChIKey: XDPDUHYHLILQIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated with 2.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (5 mM MOPS pH 7.5, 9 mM MgAc, 0.3 mM EDTA, 0.06% Brij and 0.6 mM DTT, 1 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 90 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43.5 nM (pChEMBL 7.360000133514404)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92800
Assay: Inhibition of EZH1 in PRC2 complex (unknown origin) using biotinylated peptide as substrate in presence of S-adenosylmethionine
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 67800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of PPM1A (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIKey: KQGWVYRXAQEKEX-MHWRWJLKSA-N
Target: Protein phosphatase 1G (SINGLE PROTEIN), Homo sapiens
UniProt: O15355
Assay: Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.27, ALogP 3.48, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001166a NR1H2
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: RQGOFVOEBXQQJA-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.5
Compound (SMILES): CC(C)CN(c1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(NC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: QRWSUSUONCKWOH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.64, ALogP 4.39, HBA 5, HBD 1, PSA 86.79, QED 0.54
Compound (SMILES): CC(C)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: OEVBZJRMGQUWSV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.62, ALogP 3.48, HBA 5, HBD 0, PSA 83.99, QED 0.57
Compound (SMILES): CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cc1
InChIKey: NTWWBXUIMFTACU-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.64, ALogP 3.21, HBA 6, HBD 0, PSA 107.78, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)cn1
InChIKey: NQZVKYGHMFGQDB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.64, ALogP 3.75, HBA 6, HBD 0, PSA 96.88, QED 0.47
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: WRMRKHYCNSACQD-VAWYXSNFSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.48, ALogP 3.32, HBA 8, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCCC2
InChIKey: QQRPDSIFWASQPQ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.36, ALogP 3.2, HBA 4, HBD 1, PSA 49.81, QED 0.56
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
InChIKey: PSEXSPQRPGTQJZ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.43, ALogP 3.5, HBA 5, HBD 1, PSA 49.81, QED 0.73
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(N)c3cc(OC)c(OC)cc3nc2=S)cc1Cl
InChIKey: LHIDDVFXUUCONU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 391.88, ALogP 4.08, HBA 7, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: XOMRRQXKHMYMOC-OAQYLSRUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.62, ALogP 4.23, HBA 4, HBD 0, PSA 66.43, QED 0.19
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: TZABRSKNZQQCGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.36, ALogP 2.78, HBA 5, HBD 1, PSA 59.04, QED 0.72
Compound (SMILES): CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N
InChIKey: XVPDYXAGXFYVDG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.52, ALogP 3.82, HBA 8, HBD 2, PSA 120.68, QED 0.64
Compound (SMILES): CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: DWOZBVPZDFQNFG-UHFFFAOYSA-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 266.39, ALogP 3.17, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCC2
InChIKey: ZTVYCPUACCAUGH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  90800 nM (pChEMBL 4.041999816894531)
Descriptors: MW 222.34, ALogP 2.81, HBA 4, HBD 1, PSA 49.81, QED 0.69
Compound (SMILES): NC1=C2C(=O)c3ccccc3C(=O)C2=C(N)CC1
InChIKey: SSGALQHXKMAJTL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 240.26, ALogP 1.28, HBA 4, HBD 2, PSA 86.18, QED 0.71
Compound (SMILES): CC(C)C1Cc2c(C#N)c(N)sc(=S)c2CO1
InChIKey: KJMPBHMMJSMXGO-UHFFFAOYSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03137
Assay: PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of EphA4 receptor antagonists. Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 266.39, ALogP 3.03, HBA 5, HBD 1, PSA 59.04, QED 0.79
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIKey: QINPEPAQOBZPOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K-delta (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 541.03, ALogP 4.51, HBA 8, HBD 4, PSA 148.33, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PFUHEDXCYMUYNJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
InChIKey: XDPDUHYHLILQIX-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 2096 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK3 Inhibition Assay: Recombinant human JAK3 catalytic domain (amino acids 781-1124; catalog number PV3855) was purchased from Invitrogen. 0.025 mU of JAK3 was incubated with 2.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (25 mM Tris pH 7.5, 0.5 mM EGTA, 0.5 mM Na3VO4, 5 mM b-glycerophosphate, 0.01% Triton X-100, 1 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 105 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human recombinant carbonic anhydrase 13 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human OCILY19 cells assessed as reduction in H3K27me3 level treated for 96 hrs by Western blot analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Protein phosphatase 1G (SINGLE PROTEIN), Homo sapiens
UniProt: O15355
Assay: Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Protein phosphatase 1G (SINGLE PROTEIN), Homo sapiens
UniProt: O15355
Assay: Inhibition of PPM1G (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1
InChIKey: JLPURTXCSILYLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0001166a NR1H3
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.07, ALogP 6.15, HBA 5, HBD 1, PSA 72.19, QED 0.34
Compound (SMILES): O=C1/C(=C\c2ccc(O)c(O)c2)Oc2ccccc21
InChIKey: HCBULGQMULJTCM-RIYZIHGNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of recombinant PKC alpha (unknown origin) after 60 mins by z'-lyte kinase assay
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 254.24, ALogP 2.71, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): C/C(N)=C(/C#N)C(=O)CSc1nnc(Nc2c(C)cccc2C)s1
InChIKey: WRMRKHYCNSACQD-VAWYXSNFSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.48, ALogP 3.32, HBA 8, HBD 2, PSA 104.69, QED 0.46
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCCCC2
InChIKey: QQRPDSIFWASQPQ-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  46400 nM (pChEMBL 4.333000183105469)
Descriptors: MW 236.36, ALogP 3.2, HBA 4, HBD 1, PSA 49.81, QED 0.56
Compound (SMILES): CCOC(=O)c1c(N)sc(=S)c2c1CCC2
InChIKey: VWOJESZFVONLRW-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 255.36, ALogP 2.73, HBA 5, HBD 1, PSA 52.32, QED 0.65
Compound (SMILES): CC1(C)Cc2c(C#N)c(N)sc(=S)c2CS1
InChIKey: PSEXSPQRPGTQJZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.43, ALogP 3.5, HBA 5, HBD 1, PSA 49.81, QED 0.73
Compound (SMILES): N#Cc1c(N)sc(=S)c2c1CCN(Cc1ccccc1)C2
InChIKey: LROMJUZVIXUUQW-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.45, ALogP 3.49, HBA 5, HBD 1, PSA 53.05, QED 0.86
Compound (SMILES): COc1ccc(Cn2c(N)c3cc(OC)c(OC)cc3nc2=S)cc1Cl
InChIKey: LHIDDVFXUUCONU-UHFFFAOYSA-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 391.88, ALogP 4.08, HBA 7, HBD 1, PSA 71.53, QED 0.66