lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(Cc2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: UWMNUEZEGPCCCJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.5, HBA 4, HBD 0, PSA 48.03, QED 0.53
Compound (SMILES): CSc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)nc3ccccc23)c1
InChIKey: BVFBJTICMBXYKP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.45, ALogP 5.67, HBA 6, HBD 1, PSA 80.95, QED 0.27
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)[nH]c4c3)nc2n1
InChIKey: FUBMEBBLWOMCRA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.39, ALogP 3.95, HBA 5, HBD 1, PSA 71.76, QED 0.53
Compound (SMILES): O=C(c1nn2c(c1-c1cc(F)c(Cl)cc1F)OCCC2)N1CCC1
InChIKey: LTQPXIUEDFTWNR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A3
Measurement: IC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 353.76, ALogP 3.11, HBA 4, HBD 0, PSA 47.36, QED 0.78
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(C(=O)OC)cc3)cs2)cc1
InChIKey: QOZJVJXEWQEQGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 550.66, ALogP 5.15, HBA 8, HBD 1, PSA 111.66, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)CC[C@H]2C(=O)O)cc1
InChIKey: XAUPJOHWXCIAKH-UXHICEINSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]-GLPG0974 from human FFA2 expressed in Flp-InT-REx 293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.88, ALogP 5.04, HBA 4, HBD 1, PSA 83.64, QED 0.63
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: GUVYPTUVBVOIOM-NKFKGCMQSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.02, ALogP 6.03, HBA 5, HBD 0, PSA 51.13, QED 0.31
Compound (SMILES): COc1cc(-n2cc(CN3CCC(C)CC3)nn2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: YGYGMNYVMRIARK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant human N-terminal GST-tagged c-MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system using peptide substrate after 1 hr by mobility shift assay
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 611.17, ALogP 5.62, HBA 11, HBD 2, PSA 127.16, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): CC[C@H](N)C(=O)Nc1nc(C)c(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)s1
InChIKey: HALBCWFZUWLZIA-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 255.7 nM (pChEMBL 6.590000152587891)
Descriptors: MW 465.99, ALogP 3.64, HBA 7, HBD 3, PSA 127.07, QED 0.46
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: YOJMBDUWFJVSKK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 515.59, ALogP 4.04, HBA 7, HBD 2, PSA 125.36, QED 0.47
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)c4ccc5[nH]c(=O)oc5c4)[C@@H]3C2)cc(OC(F)(F)F)c1
InChIKey: UZACNQFBQYNUEF-NNZMDNLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.43, ALogP 3.14, HBA 7, HBD 2, PSA 137.66, QED 0.51
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(F)c3)c(C(F)F)c2C(O)C1(F)F
InChIKey: FBBOQBWKDLBPEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 398.28, ALogP 4.11, HBA 4, HBD 1, PSA 63.6, QED 0.79
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cccc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: LCVQUFNGYSNDJN-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 530.61, ALogP 3.38, HBA 10, HBD 3, PSA 149.3, QED 0.29
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2cccc(Cl)c2)c1
InChIKey: KHMOZFRBDKRVPL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 596.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CC2)cc1
InChIKey: HENRNMCHZQKIBC-SANMLTNESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human neutrophils assessed as induction of calcium mobilization measured every 5 secs for 240 secs by Fluo-4-AM dye based fluorometric method
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 482.58, ALogP 4.76, HBA 3, HBD 4, PSA 95.25, QED 0.28
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)c2cccnc2)CC[C@H]3[C@H]1C5
InChIKey: FRBIHCJATSYNBN-NXASZBTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]BNtxA from mouse DOR expressed in CHO cell membranes after 90 mins by filter binding assay
Measurement: Ki = 130.3 nM (pChEMBL 6.880000114440918)
Descriptors: MW 391.47, ALogP 2.25, HBA 5, HBD 2, PSA 74.69, QED 0.82
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(Cl)cc1Cl
InChIKey: AZHHAHHRNOQVSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 355.2, ALogP 1.24, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(C)c(Cl)c3)cc2)cn1
InChIKey: UVHLKFVTSZBBCD-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) after 4 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 29.28 nM (pChEMBL 7.53000020980835)
Descriptors: MW 406.87, ALogP 5.48, HBA 3, HBD 3, PSA 83.12, QED 0.49
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)N2CCC2)nn2c1OCCC2
InChIKey: BLUWLSQGJDRYLP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of full length human PDE4A3
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 331.8, ALogP 3.14, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCNC[C@H]2Cc2ccccc2)cc1
InChIKey: GRIQMCZUTORETQ-MRXNPFEDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2c(F)cc(CN3CCN(C(C)C)CC3)cc2F)c1
InChIKey: QFCLMLFVMQVPLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 602.71, ALogP 3.59, HBA 9, HBD 1, PSA 100.13, QED 0.39
Compound (SMILES): CCC(CC)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: LNYVHFPZLPUCOL-IRXDYDNUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.52, ALogP 3.56, HBA 7, HBD 2, PSA 69.21, QED 0.69
Compound (SMILES): O=C(O)C(F)(F)F.O=C1CC[C@@]2(C=CNC3=C2C2=NCCc4c[nH]c(c42)C3=O)C=C1Br
InChIKey: PYPXMVIZEKXZPO-GMUIIQOCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Reversible competitive inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.23, ALogP 2.56, HBA 4, HBD 2, PSA 74.32, QED 0.72
Compound (SMILES): N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O
InChIKey: GJJKATZBLBTZJD-DMTCNVIQSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of human EAAT3 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 188.14, ALogP -1.61, HBA 5, HBD 3, PSA 133.64, QED 0.47
Compound (SMILES): [3H]C(CN(Cc1ccc(CC(=O)O)cc1)C(=O)c1cc(OC)c(C)c(OC)c1)C([3H])c1ccccc1
InChIKey: WGABOZPQOOZAOI-CFVHTYOOSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 2 hrs by scintillation counting method
Measurement: Kd = 5.96 nM (pChEMBL 8.220000267028809)
Descriptors: MW 461.56, ALogP 4.91, HBA 4, HBD 1, PSA 76.07, QED 0.44
Compound (SMILES): COc1ccc(-c2nnc(SC3=CS(=O)(=O)c4ccccc43)o2)cc1
InChIKey: WPSROWHLUYGOLG-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of recombinant human His-tagged IMPDH2 expressed in Escherichia coli BL21 (DE3) using IMP as substrate in presence of NAD
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.43, ALogP 3.62, HBA 7, HBD 0, PSA 82.29, QED 0.69
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)cn1
InChIKey: UILCCVKVTDINGS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human HDAC3/NCOR2 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 382.37, ALogP 3.38, HBA 4, HBD 3, PSA 97.11, QED 0.59
Compound (SMILES): COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1
InChIKey: BMRIPGPHKZAYRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)s1
InChIKey: LMYDMIZXQHWMQE-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): N#Cc1c(CN2CCN(CCc3ccccc3)CC2)cn2ccccc12
InChIKey: MZCGNTZTYZJMJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human DRD2 after 90 mins by scintillation counting method
Measurement: Ki = 1821 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.46, ALogP 3.17, HBA 4, HBD 0, PSA 34.68, QED 0.71
Compound (SMILES): COc1cc(-c2c[nH]c3ncnc(N[C@@H](C)c4nn5ccc(C)c5c(=O)n4-c4ccccc4)c23)ccc1O
InChIKey: RXZWDJAMFHLGND-KRWDZBQOSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal His6-tagged full length p110beta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition and HTRF assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 507.55, ALogP 4.62, HBA 9, HBD 3, PSA 122.36, QED 0.3
Compound (SMILES): COc1ccccc1CNCCCCCOC(=O)Nc1cc(Cl)nc(Cl)c1
InChIKey: NXDHXDOGBRDRPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.32, ALogP 4.91, HBA 5, HBD 2, PSA 72.48, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)n1
InChIKey: JHYRJYHRCWBUKR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 376.39, ALogP 4.66, HBA 3, HBD 3, PSA 83.12, QED 0.57
Compound (SMILES): CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
InChIKey: MOPPDJNWKMVDHQ-QPNALZDCSA-M
Target: Heat shock cognate 71 kDa protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11142
Assay: Binding affinity to human HSC70 Y149W mutant after 2 hrs by fluorescence shift assay
Measurement: Kd = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 601.52, ALogP 4.84, HBA 7, HBD 0, PSA 42.26, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccccc3)C2=O)CC1.Cl
InChIKey: NOYSZLSEXTUJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1AR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 438.53, ALogP 1.65, HBA 6, HBD 2, PSA 85.35, QED 0.64
Compound (SMILES): COC(=O)[C@@]12C=C[C@@H](CC(=O)Nc3ccc(N4CCOCC4)cc3)C[C@@H]1CC(C)=C[C@H]2/C=C(\Cl)c1ccc(C(=O)O)cc1
InChIKey: KLIMEHIDGTXBES-YQLORXPGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FITC-Ahx-Bim-OH binding to human Bcl2 isoform 2 after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 605.13, ALogP 6.15, HBA 6, HBD 2, PSA 105.17, QED 0.28
Compound (SMILES): CC(C)=C[C@H]1Oc2cc(O)ccc2-c2oc3c4c(cc(O)c3c(=O)c21)OC(C)(C)C=C4
InChIKey: GDQXJMLXEYSICD-LJQANCHMSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5A1 catalytic domain (535 to 860 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 418.45, ALogP 5.46, HBA 6, HBD 2, PSA 89.13, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: LAXNUUZESMQNGO-QVWIHFFISA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1181.37
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O
InChIKey: WWOOWAHTEXIWBO-QFRSUPTLSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in human MCF7 cells assessed as skipping of Mdm4 exon 6 mRNA splicing after 72 hrs by qRT-PCR method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.36, ALogP 0.37, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIKey: SCPKTCVWVMYYAV-DQVLGKLOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human AD293 cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 504.74
Compound (SMILES): COC(=O)Cc1c(C)c2ccc(OCC(=O)c3ccccc3)cc2oc1=O
InChIKey: DTBRXBWCRWFKIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.37, ALogP 3.08, HBA 6, HBD 0, PSA 82.81, QED 0.38
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(OC(F)(F)F)ccc4Br)cc3)c12
InChIKey: OOZBLQPABHWRKB-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O
InChIKey: LKCQZWPCJQMSBJ-BHDDXSALSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 581.03 nM (pChEMBL 6.239999771118164)
Descriptors: MW 431.53, ALogP 2.6, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)CC2)c1ccccc1
InChIKey: FGFZBTQWDLZHSI-ZIADKAODSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 538.6, ALogP 3.63, HBA 7, HBD 2, PSA 100.21, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(c3nc(Cl)nc(Nc4ccccc4F)n3)CC2)n2ncnc2n1
InChIKey: AVSHVVVPQDPTEP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42 residues) (unknown origin) self aggregation after 24 hrs by ThT-based fluorometric method
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 440.87, ALogP 2.48, HBA 10, HBD 1, PSA 100.26, QED 0.51
Compound (SMILES): Cc1nnn2c1-c1ccc(-c3ccc(N)nc3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: PUTQASIWNBKTDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of human His-tagged Brd3 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 402.89, ALogP 4.7, HBA 6, HBD 1, PSA 72.86, QED 0.53
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCN(C)C4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: KJBUIRNAMPCKPL-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N130
Assay: Inhibition of human NaPi2c expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 425.84, ALogP 3.86, HBA 4, HBD 1, PSA 76.02, QED 0.75
Compound (SMILES): CCCNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)cc1
InChIKey: FMCBJKDUHHIOQB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 484.59, ALogP 2.54, HBA 9, HBD 2, PSA 125.35, QED 0.5
Compound (SMILES): COc1ccc(C(=O)NCCCN(C)Cc2ccccc2)cc1
InChIKey: DJEAVYPAPNVIRK-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding Assay to Sigma Receptors: The σ binding assays were performed according to Ganapathy et al. (Ganapathy, M. E.; Prasad, P. D.; Huang, W.; Seth, P.; Leibach, F. H.; Ganapathy, V. Molecular and ligand-binding characterization of the sigma-receptor in the Jurkat human T lymphocyte cell line. J. Pharmacol. Exp. Ther. 1999, 289, 251-260). The σ1 binding assay was carried out by incubating Jurkat cell membranes (10-20 mg protein per tube) with [3H](+)-pentazocine (15 nM) and a range of concentrations of tested compounds, at 37° C. for 2 hours, in 5 mM Tris/HCl buffer (pH=7.4). The σ2 binding assay was performed by incubating Jurkat cell membranes (10-20 mg protein per tube) with [3H]-DTG (25 nM) in presence of (+)-pentazocine (1 μM) to saturate σ1 receptors, and a range of concentrations of tested compounds, at room temperature for 1 hour in 5 mM Tris/HCl buffer (pH=7.4). The final assay volume was 0.5 mL. Binding was terminated by rapid filtration through Wathman GF/B filters, which were then washed with 5×1 mL ice-cold NaCl solution and allowed to dry before bound radioactivity was measured using liquid scintillation counting. Nonspecific binding was determined, in both assays, under similar conditions, but in presence of 10 μM unlabeled haloperidol. Inhibition constants (Ki) were calculated from the IC50 values according to the method of Cheng and Prusoff (Cheng, Y.; Prusoff, W. H. Relationship between the inhibition constant (Ki) and the concentration of inhibitor which causes 50 percent inhibition (IC50) of an enzymatic reaction. Biochem Pharmacol. 1973, 22 (23), 3099-108):K i = IC 50 1 + L K dWhere IC50=Inhibitory concentration at 50%    L=Concentration of radioligand    Kd=Affinity constant of radioligandThe σ1 binding assay was carried out with [3H](+)-pentazocine (L=15 nM, Kd=16 nM) as radioligand and the a binding assay with [3H]-DTG (L=25 nM, Kd=80.84 nM).
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 312.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)cc2[nH]ncc12)C1CC1
InChIKey: LGTKGILKEJZNRH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CN1CCC[C@H]1CC(=O)N[C@H]1c2ccccc2C[C@@H]1NC(=O)c1ccc2c(ccn2C)c1
InChIKey: OSIIUGZHTBWPNO-XTJBDQBJSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 430.55, ALogP 3.17, HBA 4, HBD 2, PSA 66.37, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(O)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: GEYQHFAVEHANKQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK G1202R mutant (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 683.19, ALogP 5.71, HBA 11, HBD 6, PSA 191.87, QED 0.11
Compound (SMILES): COc1ccccc1-c1cn2ccc(-c3nc4c(C)ncc(C)n4n3)nc2n1
InChIKey: BZIDWORUFFLNGU-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of Ca2+/calmodulin-induced full-length recombinant human N-terminal GST-tagged PDE1C expressed in baculovirus infected Sf9 insect cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.4, ALogP 3.13, HBA 8, HBD 0, PSA 82.5, QED 0.48
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccc(NCCN)nc3)cc2c1SCC
InChIKey: ADDJSMDMVLUQRT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 426.54, ALogP 3.87, HBA 8, HBD 2, PSA 99.36, QED 0.37
Compound (SMILES): CN[C@@H](C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCNC(=O)C3CCN(c4ncc(C(=O)Nc5ccc(OC(F)(F)Cl)cc5)cc4-c4ccn[nH]4)C3)c2)cs1)C1CCCCC1
InChIKey: FYLZMKXSUQIMJR-GONJBJSBSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of recombinant human His-tagged cIAP2 (Gln238 to Ser349 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1103.69
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C/c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-VSERBBSRSA-N
Target: Caspase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P31944
Assay: Inhibition of human caspase 14 using Ac-WEHD-AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(c2ccn(C)n2)C(CC)C(=O)N3C)c1
InChIKey: CPIIAGDTJAFNTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 2.8, HBA 8, HBD 1, PSA 101.18, QED 0.49
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: WBWUFPXBZXKQCJ-HTBAITEASA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Displacement of [3H]-NMU-8 from human NMUR2 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 6132 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1111.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(NCc2ccccc2)cc1Cl
InChIKey: JHJVKSXZTYMHHX-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.86, ALogP 1.32, HBA 5, HBD 4, PSA 121.52, QED 0.57
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)c3ccc(Cl)cc3)OC2=O)c2ccccc21
InChIKey: XBKUBIGECMBITH-MHWRWJLKSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 425.87, ALogP 3.75, HBA 6, HBD 1, PSA 77.76, QED 0.5
Compound (SMILES): Nc1oncc1-n1cccn1
InChIKey: UOPYLFSGKRCYBY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 150.14, ALogP 0.44, HBA 5, HBD 1, PSA 69.87, QED 0.64
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(Cl)c2C(O)C1(F)F
InChIKey: SPOHUQUKAIBKHQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor A, long form (SINGLE PROTEIN), Homo sapiens
UniProt: P15692
Assay: Scintillation Proximity Assay (SPA): The total assay volume was about 100 μL in the following configuration: 2-μL compound in DMSO, 88 μL buffer with protein and probe and 10 μL of SPA beads. The compound was diluted in a master plate consisting of a 10-point dose response with a 3-fold compound dilution from 100 μM to 5 nM. Assays were run on a 96-well plate in which one column, designated as the high signal control, contained DMSO with no compound and another column, designated as the low signal control, contained no protein. Prior to plating out of a compound, a buffer solution, containing 25 mM TRIS pH 7.5 (Sigma), 150 mM NaCl (Sigma), 15% Glycerol (Sigma), 0.15% BSA (Sigma), 0.001% Tween-20 (Sigma), 150 nM Compound 120 and 100 nM HIF-2α HIS TAG-PASB Domain, was prepared and allowed to equilibrate for 30 minutes. Compounds that were to be tested were then plated in to a 96-well white clear bottom Isoplate-96 SPA plate (Perkin Elmer). To each compound, 88 μL of the buffer solution was then added. The plate was covered with a plastic cover and then aluminum foil, placed onto a shaker and equilibrated for 1 hour. After equilibration, 10 μL of a 2 mg/mL solution of YSi Cu His tagged SPA beads (Perkin Elmer) were then added to each well of the plate, covered and equilibrated for another 2-hours. The plates were then removed from the shaker, placed into a 1450 LSC and luminescence counter MicroBeta Trilux (Perkin Elmer) to measure the extent of probe displacement.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 399.17, ALogP 4.34, HBA 4, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): COc1ccccc1CNc1nc(N)c2nc(-c3ccc(C)o3)sc2n1
InChIKey: IAFSTXHYDXRWLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inverse agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of cAMP accumulation measured after 150 mins in presence of [3H]cAMP by scintillation counting method
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.43, ALogP 3.86, HBA 8, HBD 2, PSA 99.09, QED 0.55
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-NTUHNPAUSA-N
Target: Ras guanyl-releasing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IV61
Assay: Displacement of [3H]PDBu from full length MBP-tagged human RasGRP3 expressed in Escherichia coli BL21 (DE3) after 5 mins by scintillation counting
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc2C1=O
InChIKey: NGNMLHRBBDNHLP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERM3
Assay: Inhibition of recombinant rat DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 510.51, ALogP 7.02, HBA 3, HBD 3, PSA 95.5, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Br)cc1Br
InChIKey: FASQQHIRLIBRPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 (19 to 284 residues) expressed in mammalian expression system in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.06, ALogP 0.58, HBA 4, HBD 3, PSA 109.49, QED 0.68
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC1=O
InChIKey: ZDUXQRUQCLUZNW-NRPBRGEBSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human Keap1 Kelch domain (322 to 609 residues) expressed in Escherichia coli (DE3) by isothermal titration calorimetry
Measurement: Kd = 18.12 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1187.27
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc(F)cc2)cc1
InChIKey: LNDYVWRCUDDLKD-HIXSDJFHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 1692.1 nM (pChEMBL 5.769999980926514)
Descriptors: MW 447.51, ALogP 2.76, HBA 6, HBD 2, PSA 118.69, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3Oc3ccc(C#N)cc3)cs2)cc1
InChIKey: LSQATYKICZFOPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human TH17 cells assessed as inhibition of IL17 release incubated for 4 days by HTRF assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 560.66, ALogP 5.08, HBA 8, HBD 2, PSA 138.25, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)c2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)cc1
InChIKey: UBSAHHSNQXOAAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 342.38, ALogP 1.45, HBA 6, HBD 1, PSA 107.94, QED 0.72
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(F)cc1
InChIKey: ZKUFZKFSBDSMMH-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 362.16, ALogP 3.02, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): CCSc1c(C(=O)N(CC)CC)cnc2ccc(OCc3ccccc3)cc12
InChIKey: DMCGPVIRGCFIJY-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60551
Assay: Inhibition of N-terminal deletion human NMT2 expressed in Escherichia coli BL21 (DE3) using Hs pp60src (2 to 9 residues) as substrate measured every min for 30 mins by CPM-based fluorescence assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 394.54, ALogP 5.41, HBA 4, HBD 0, PSA 42.43, QED 0.48
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1
InChIKey: YBYYWUUUGCNAHQ-LLVKDONJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Affinity Biochemical interaction (Microfluid assay (CALIPER)) EUB0000636a CHEK1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 379.35, ALogP 1.91, HBA 8, HBD 3, PSA 107.78, QED 0.72
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3ccc(S(N)(=O)=O)cc3)c2C1
InChIKey: APKGRKWJHXMFDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human CA4 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 319.39, ALogP 1.67, HBA 5, HBD 1, PSA 95.05, QED 0.91
Compound (SMILES): CN(C)c1cccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)c1
InChIKey: IUSXNUFIJHIPJR-SSKMXYOESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at AR (unknown origin) expressed in human LNCaP cells incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.69, ALogP 6.43, HBA 3, HBD 1, PSA 40.54, QED 0.51
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(S(N)(=O)=O)cc1
InChIKey: KXIIKQPJHPLBCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 334.36, ALogP 0.13, HBA 8, HBD 2, PSA 139.01, QED 0.68
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: YVBPGGPLSRCXIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.36, ALogP 3.83, HBA 7, HBD 1, PSA 87.5, QED 0.62
Compound (SMILES): CC1=C[C@@H](/C=C(\Cl)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)Nc3ccc(Br)cc3)C[C@@H]2C1
InChIKey: XQVPWPPXHFBKEB-DFLLQORBSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 614.92, ALogP 7.6, HBA 4, HBD 3, PSA 112.93, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1C1CCCC1
InChIKey: GSXMJWLLQORXFR-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition human recombinant GST-tagged Plk3 catalytic domain (58 to 340 residues) expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 165.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 488.61, ALogP 2.38, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)NCCCc4cnn[nH]4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
InChIKey: DEBTXSPJBHAICL-LDLYASANSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.48, ALogP 2.1, HBA 8, HBD 3, PSA 162.33, QED 0.32
Compound (SMILES): Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-HNAYVOBHSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Biochemical Assay: Please see paper.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N)cc12
InChIKey: MCSUFGUIDOKZFM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.31, ALogP 3.02, HBA 5, HBD 1, PSA 74.05, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: UTRHZMRDLHYEOY-YTAGXALCSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1139.33
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4scc(C)c4c(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: GWENBFLYSOPNKF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 528.63, ALogP 4.48, HBA 7, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NCCN
InChIKey: BKFQDASOGHAZSH-JOCHJYFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 509.63, ALogP 2.64, HBA 7, HBD 4, PSA 143.11, QED 0.24
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCN(C(C)C)CC3)cc2)c1
InChIKey: OMJVGJZYPBGJNW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged PI3Kbeta PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 566.73, ALogP 3.32, HBA 9, HBD 1, PSA 100.13, QED 0.42
Compound (SMILES): O=C(N[C@H](CO)C(F)(F)F)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: OEYJHFKEPKPMGP-OYNCUSHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at recombinant rat CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 369.3, ALogP 0.21, HBA 6, HBD 2, PSA 106.98, QED 0.59
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-GDWZEYGFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)C1(C(=O)Nc2ccc(-c3ccc4c(=O)nc[nH]c4c3)cc2)CCC1
InChIKey: WSLPKFWQBJGKPM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EPHB4 (unknown origin) after 4 hrs by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 531.41, ALogP 5.41, HBA 4, HBD 3, PSA 103.95, QED 0.3
Compound (SMILES): CC[C@@H](C)Nc1nc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)ncc1C
InChIKey: UPSHDXGMMFOWPL-KBMXLJTQSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 as substrate after 10 mins by caliper assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 3.17, HBA 7, HBD 2, PSA 69.21, QED 0.74