lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1
InChIKey: XKZDWYDHEBCGCG-UHFFFAOYSA-N
Target: Cell division control protein 42 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P60953
Assay: Binding affinity to Cdc42 (unknown origin) assessed as dissociation constant by fluorescence titration assay
Measurement: Kd = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 584.91, ALogP 4.2, HBA 7, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
InChIKey: CLGWUCNXOBLWFM-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 505, ALogP 3.83, HBA 9, HBD 3, PSA 117.71, QED 0.42
Compound (SMILES): C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIKey: UQTPDWDAYHAZNT-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK 2 (unknown origin)
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 389.44, ALogP 4.33, HBA 7, HBD 2, PSA 80.55, QED 0.51
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21
InChIKey: BTYSIDSTHDDAJW-LCYFTJDESA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 252.27, ALogP 1.84, HBA 3, HBD 1, PSA 51.1, QED 0.62
Compound (SMILES): C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21
InChIKey: QSHGISMANBKLQL-OWJWWREXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase mediated Notch signaling in human SupT1 cells after 16 hrs by chemiluminescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 463.48, ALogP 3.51, HBA 3, HBD 2, PSA 78.51, QED 0.61
Compound (SMILES): Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O
InChIKey: GCWIQUVXWZWCLE-INIZCTEOSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of biotinylated JQ1 from BRD9 bromodomain (unknown origin) incubated for 20 mins by AlphaLISA assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 365.82, ALogP 4.07, HBA 4, HBD 1, PSA 81.48, QED 0.76
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1
InChIKey: DASYMCLQENWCJG-XUKDPADISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.58, ALogP 0.84, HBA 12, HBD 2, PSA 162.51, QED 0.18
Compound (SMILES): COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1
InChIKey: RNUXIZKXJOGYQP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.6, ALogP 5.27, HBA 8, HBD 0, PSA 90.21, QED 0.16
Compound (SMILES): CCCCCCCCCCC(O)C1C=CC2C(=O)N(c3ccccc3)C(=O)C2N1Nc1ccc([N+](=O)[O-])cc1
InChIKey: KVHGJAKTBPFFNV-UHFFFAOYSA-N
Target: Bifunctional polynucleotide phosphatase/kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T60
Assay: Inhibition of recombinant human PNKP assessed as reduction in PNKP 3'-phosphatase activity by measuring release of inorganic phosphate using 3'-phosphorylated 20-mer oligonucleotide by malachite green and molybdate dye based colorimetric assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 534.66, ALogP 5.61, HBA 7, HBD 2, PSA 116.02, QED 0.11
Compound (SMILES): O=c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c(=O)n1C1CCCCC1
InChIKey: MFABFKUNLDYKGH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: Inhibition of full length LRH1 transfected in HEK293T cells incubated for 20 hrs by luciferase reporter assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 422.45, ALogP 3.39, HBA 5, HBD 1, PSA 61.34, QED 0.82
Compound (SMILES): CC(C)Oc1ccc(C(=O)N[C@H](CNC(=O)CN(C)C)Cc2ccc(-c3cn4cccc([C@H](C)O)c4n3)cc2)cc1Cl
InChIKey: WHMXDBPHBVLYRC-OFVILXPXSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E in human SK-N-FI cells assessed as decrease in cell viability after 72 hrs by Cell-titer Glo reagent assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 592.14, ALogP 4.51, HBA 7, HBD 3, PSA 108.2, QED 0.22
Compound (SMILES): O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: LTWQQWSXYYXVGA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 405.41, ALogP 3.63, HBA 5, HBD 3, PSA 121.57, QED 0.41
Compound (SMILES): COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC
InChIKey: NSMJEHGOMXSLCW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Affinity On-target Cellular interaction: (Reporter gene assay (HEK293T cells)) EUB0000571a PPARG
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 519.58, ALogP 3.88, HBA 9, HBD 0, PSA 100.9, QED 0.18
Compound (SMILES): C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O
InChIKey: VPZCKRKZFRCZMX-QRTGZHHDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 348.44, ALogP 1.4, HBA 5, HBD 3, PSA 86.99, QED 0.58
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: SDGJBAUIGHSMRI-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 497, ALogP 4.77, HBA 8, HBD 2, PSA 91.85, QED 0.46
Compound (SMILES): CN(Cc1cccc(-c2ccccc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1
InChIKey: UUJGYRHAOHORFC-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane using FP-biotin as substrate incubated for 1 hr by LC-MS based ABPP-MudPIT analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 436.51, ALogP 5.75, HBA 3, HBD 1, PSA 72.63, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC
InChIKey: GJUFPAZNBPFNRI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 500.6, ALogP 1.81, HBA 8, HBD 0, PSA 111.68, QED 0.54
Compound (SMILES): NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1
InChIKey: RZCNASHHHSKTGP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 5-kinase type-1 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: O60331
Assay: Inhibition of N-terminal His6-tagged full length recombinant human PIP5K1gamma by microfluidic mobility shift assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 344.44, ALogP 3.5, HBA 5, HBD 3, PSA 97.11, QED 0.77
Compound (SMILES): CC(C)(C)C(=O)/C(=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1
InChIKey: XONRRGIRSGNWFP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as inhibition of S1P-induced [Ca2+] level
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.28, ALogP 5.26, HBA 3, HBD 2, PSA 53.49, QED 0.44
Compound (SMILES): CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.Cl.Cl
InChIKey: JLVFQWFTNVMTEG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 314.86, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N[C@H]1CC[C@H](NC(=O)COc2ccc(Cl)cc2)CC1
InChIKey: HJGMCDHQPXTGAV-IYARVYRRSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.35, ALogP 3.99, HBA 4, HBD 2, PSA 76.66, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: ZNLVYSJQUMALEO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Agonist activity at mouse TRPV4
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 395.87, ALogP 2.75, HBA 5, HBD 0, PSA 83.76, QED 0.57
Compound (SMILES): Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12
InChIKey: ZLHNYULRKIEGAY-HZPDHXFCSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Pharmacology Assay: In one embodiment, the compounds provided herein were assayed for their ability to inhibit human PDE-10A. In one embodiment, the activities of the compounds were determined using the Molecular Devices IMAP PDE Fluorescence Polarization assay using recombinant human PDE-10 enzyme expressed in a baculoviral system. Briefly, 10 μL of a compound (0.2 nM-20 μM) was added to either a 96-well half area black plate or a 384-well black plate along with 10 μL of Fluorescein-labeled cAMP/cGMP substrate as per manufacturer's instructions and 10 μL of PDE enzyme (activity 0.1 U). Following a 40-minute incubation at 37° C., 60 μL of IMAP binding reagent was added. The plate was then read on a Perkin Elmer Victor (480-535 nm).
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 369.43, ALogP 3.52, HBA 7, HBD 0, PSA 73.27, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(NC(=S)Nc2ccc(Br)cc2-c2nnn[nH]2)cc(C(F)(F)F)c1
InChIKey: MDKAFDIKYQMOMF-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of BKca channel (unknown origin) by cell-based fluorescence assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.25, ALogP 5.48, HBA 4, HBD 3, PSA 78.52, QED 0.32
Compound (SMILES): O=C1c2ccccc2-c2c(NCCc3ccccc3)c(=O)[nH]c3cccc1c23
InChIKey: XASCINRGTHLHGM-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.42, ALogP 4.39, HBA 3, HBD 2, PSA 61.96, QED 0.5
Compound (SMILES): CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1
InChIKey: QTOZBSNPDCWHPV-UHFFFAOYSA-N
Target: Proto-oncogene Mas (SINGLE PROTEIN), Homo sapiens
UniProt: P04201
Assay: Agonist activity at N-terminal c-Myc tagged human MasR expressed in HEK293T cells assessed as reduction in forskolin-induced cAMP accumulation
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 580.73, ALogP 5.35, HBA 8, HBD 2, PSA 119.39, QED 0.23
Compound (SMILES): Cn1ncnc1COc1nn2c(-c3c(F)cccc3F)nnc2cc1C1CCC1
InChIKey: GOIFCXRIFSYPFG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-flumazenil from human GABAA alpha1beta3gamma2 expressed in Ltk cells
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 397.39, ALogP 3.04, HBA 8, HBD 0, PSA 83.02, QED 0.51
Compound (SMILES): O=C1C=Cc2cc(Br)ccc2C1=O
InChIKey: MXWZRRPNVLCHMY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 237.05, ALogP 2.23, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): C[C@H](Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1
InChIKey: KWRYMZHCQIOOEB-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 385.41, ALogP 4.28, HBA 6, HBD 2, PSA 92.27, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1
InChIKey: IAJOMYABKVAZCN-AATRIKPKSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 (unknown origin) by ADP-Glo luminescent assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 328.29, ALogP 4.54, HBA 3, HBD 0, PSA 42.85, QED 0.52
Compound (SMILES): CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1
InChIKey: DSMXVSGJIDFLKP-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human ClpP expressed in Escherichia coli using AC-WLA-AMC as substrate measured every 5 mins for 1 hr by fluorescence based analysis
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 454.75, ALogP 5.07, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): CCc1ccc(/C=C/C(=O)Nc2ccc(C(C)=O)cc2)o1
InChIKey: SPTWXRJNCFIDRQ-ZHACJKMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.33, ALogP 3.7, HBA 3, HBD 1, PSA 59.31, QED 0.67
Compound (SMILES): N#CSc1cc(SC#N)c(N)nc1N
InChIKey: ZXOBLNBVNROVLC-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 223.29, ALogP 1.39, HBA 7, HBD 2, PSA 112.51, QED 0.57
Compound (SMILES): Cc1ccc(OCCSc2ncccn2)c(Br)c1
InChIKey: KWJRSHZSULRJHE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 484.7 nM (pChEMBL 6.320000171661377)
Descriptors: MW 325.23, ALogP 3.72, HBA 4, HBD 0, PSA 35.01, QED 0.48
Compound (SMILES): CCCCNNC(=O)c1ccc(Br)cc1
InChIKey: BVQCFCYPFJOOAV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (Arg-His-Lys(Ac)-Lys(Ac)) as substrate by fluorimetric assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.16, ALogP 2.48, HBA 2, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1
InChIKey: TWPJJJZCYVFUOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Kinase Assay : Table 2: The p38 MAPK IC50 values of selected compounds except IM-32 to IM-44 were determined using the HitHunter p38 MAP kinase binding assay from DiscoveRx Corporation (Fremont, Calif., USA). The p38 MAPK IC50 values of IM-32 to IM-44 and the CK1 IC50 values of selected compounds were determined using LanthaScreen Eu kinase binding assay from Invitrogen (Life Technologies, Carlsbad, Calif., USA). The assays were performed following the manufacturers' protocols in white 384-well plates (Cat. No. 3572; Corning Incorporated, Corning, N.Y., USA). SB203580 was used as the control in all assays. For the HitHunter p38 MAP kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 2% (vol/vol) DMSO for all assays. Recombinant GST-tagged active p38α MAP kinase enzyme (Millipore, Billerica, Mass., USA) was used for the HitHunter p38 MAP kinase binding assay. For the LanthaScreen Eu kinase binding assay the compounds were dissolved in DMSO (5 mM stocks) and diluted to a final concentration of 1% (vol/vol) DMSO for all assays. Each data point was done in triplicate. The assay was run using JANUS Automated Workstation according to the protocol developed using WinPREP software (Perkin Elmer Inc., Waltham, Mass., USA). Tecan Infinite® M1000 microplate reader (Tecan Group Ltd., Minnedorf, Switzerland) was used for luminescence measurements (HitHunter p38 MAP kinase binding assay) and fluorescence measurements (LanthaScreen Eu kinase binding assay; ex=340 nm, em=665, 615 nm). All data analysis was performed using GraphPad Prism 5 software (GraphPad Software Inc.). Inhibition curves and IC50 values were generated by nonlinear regression analysis and data represent mean±SEM.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 351.33, ALogP 5.22, HBA 2, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
InChIKey: BTNNPSLJPBRMLZ-LGMDPLHJSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.46, ALogP 2.63, HBA 8, HBD 3, PSA 155.94, QED 0.35
Compound (SMILES): O.O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O
InChIKey: FUXFIVRTGHOMSO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 0.2399 nM (pChEMBL 9.619999885559082)
Descriptors: MW 272.09, ALogP -1.12, HBA 5, HBD 5, PSA 153.11, QED 0.43
Compound (SMILES): N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O
InChIKey: BIZNHCWFGNKBBZ-JLHYYAGUSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat Brain-like endothelial cells incubated for 15 mins in presence of [14C]lactic acid by scintillation counter assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.31, ALogP 3.62, HBA 3, HBD 1, PSA 66.02, QED 0.59
Compound (SMILES): CC(=O)O/N=C1/C(=O)N(Cc2cc(Cl)ccc2Cl)c2ccc(Cl)cc21
InChIKey: OPQRFPHLZZPCCH-LTGZKZEYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase isozyme L3 (SINGLE PROTEIN), Homo sapiens
UniProt: P15374
Assay: Inhibition of UCHL3 (unknown origin)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.64, ALogP 4.46, HBA 4, HBD 0, PSA 58.97, QED 0.57
Compound (SMILES): Cc1oc2ccccc2c1CNC(=O)NCc1cccs1
InChIKey: UITFWLJMEZPXOF-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Inhibition of GST-tagged human CAR LBD incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 300.38, ALogP 3.8, HBA 3, HBD 2, PSA 54.27, QED 0.77
Compound (SMILES): O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1
InChIKey: GUWOSEVHCSNYFK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2422 nM (pChEMBL 5.619999885559082)
Descriptors: MW 310.3, ALogP 1.71, HBA 4, HBD 0, PSA 51.13, QED 0.85
Compound (SMILES): OCC[N+]12CN3CN(CN(C3)C1)C2
InChIKey: SQWGHMPVSMSPNY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of N-terminal his-tagged human (1 to 422 residues) FAK
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 185.25, ALogP -1.51, HBA 4, HBD 1, PSA 29.95, QED 0.53
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)O)c1sc2cc(F)ccc2c1Cl
InChIKey: IAASQMCXDRISAV-CYBMUJFWSA-N
Target: Toll-like receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15455
Assay: Antagonist activity at TLR3 (unknown origin)
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 377.82, ALogP 4.12, HBA 3, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(c1c(F)ccc(NS(=O)(=O)N2CC[C@@H](F)C2)c1F)c1c[nH]c2ncc(-c3cnc(C4CC4)nc3)cc12
InChIKey: YYACLQUDUDXAPA-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Biochemical activity: Assays for biochemical and cell based activity are known in the art, for example, as described in PCT publication WO 2007/002433, the disclosure of which is hereby incorporated by reference as it relates to such assays. For example, the biochemical activity IC50 values are determined with respect to inhibition of B-Raf V600E kinase activity or p-Erk kinase activity, where inhibition of phosphorylation of a peptide substrate is measured as a function of compound concentration. Compounds to be tested are diluted in dimethyl sulfoxide to a concentration of 0.1 mM. These are serially diluted 15 uL into 30 uL of dimethyl sulfoxide seven times in 96 well plates for a total of 8 dilution points, and for each dilution point 1 uL is added to a well of an assay plate. Plates are prepared such that each well in a 384 well plate contains 1 uL of compound in 10 uL volume with 0.1 ng Raf enzyme (i.e. any of B-Raf, c-Raf-1 or B-Raf V600E, Upstate Biotechnology or prepared by methods known to one of skill in the art), 50 mM HEPES, pH 7.0, 50 mM NaCl, 2 mM MgCl2, 1 mM MnCl2, 0.01% Tween-20, 1 mM DTT, and 100 nM biotin-MEK1 as substrate. The reaction is started with addition of 10 uL of 200 uM ATP (i.e. final 100 uM ATP). After incubation of the kinase reaction for 45 minutes at room temperature, 5 uL/well of Stop Solution is added (25 mM Hepes pH 7.5, 100 mM EDTA, 0.01% BSA with donor beads (Streptavidin coated beads, Perkin Elmer), acceptor beads (Protein A coated, Perkin Elmer), and anti phosphor MEK1/2 antibody (CellSignal), each at final concentration 10 ug/mL).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 542.54, ALogP 4.11, HBA 6, HBD 2, PSA 120.94, QED 0.34
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2
InChIKey: JGQPZPLJOBHHBK-UFXYQILXSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 3 hr by HTRF assay
Measurement: IC50 = 50.21 nM (pChEMBL 7.300000190734863)
Descriptors: MW 841.39, ALogP 5.24, HBA 12, HBD 3, PSA 194.05, QED 0.1
Compound (SMILES): COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2
InChIKey: QYCXWOACFWMQFO-WZWZCULESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch-clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 2.78, HBA 8, HBD 2, PSA 108.07, QED 0.55
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MWVKQPRVSBVTAN-PUPYLTQUSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1333.56
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2ccccc2Cl)c1
InChIKey: LNIQVPBLQQXYTF-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.86, ALogP 3.63, HBA 3, HBD 2, PSA 75.27, QED 0.66
Compound (SMILES): COc1c(OCC(=O)O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: WYNPACVNYGMEBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 (86 to 413 residues) expressed in Escherichia coli BL21 codon-plus cells using [3H]cAMP as substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 466.49, ALogP 4.82, HBA 7, HBD 2, PSA 115.43, QED 0.39
Compound (SMILES): O=C(CO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: YCEGMJFMGANZIZ-SNVBAGLBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP-9 using H-Gly-Pro-AMC as substrate after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.35, ALogP 1.38, HBA 8, HBD 1, PSA 132.49, QED 0.25
Compound (SMILES): c1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: CDYAOTQTBFPDQP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant full length N-terminal GST tagged human CDK5/p25 expressed in baculovirus infected sf9 cells using histone H1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 225.3, ALogP 3.1, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(C3CC3)c(N3CCN(C)CC3)s2)c1
InChIKey: RWMAJDVCGDVLGH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 402.52, ALogP 3.04, HBA 7, HBD 1, PSA 66.93, QED 0.8
Compound (SMILES): COc1ccc(CC(=O)N[C@@H](Cc2cscn2)C(=O)Nc2ccc(C(=O)NO)cc2)cc1OC
InChIKey: MFTNXGQBTCUALX-SFHVURJKSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 484.53, ALogP 2.19, HBA 8, HBD 4, PSA 138.88, QED 0.26
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CCN(c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)CC2)cc1
InChIKey: ZOVLJEAXHUQADE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of N-terminal His-tagged human JAK2 catalytic domain (826 to 1132 resiudes) expressed in baculovirus expression system using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr in presence of ATP by mobility shift assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.58, ALogP 2.51, HBA 8, HBD 3, PSA 128.95, QED 0.47
Compound (SMILES): COCc1cn(-c2cc(C)n[nH]2)c2nc(OC(C)c3ccc(F)cn3)ccc12
InChIKey: DXKGQCPIAPTPPB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK kinase domain (1058 to 1620 residues) expressed in baculovirus expression system using biotin-poly-GT as substrate pre-incubated for 10 mins followed by ATP addition and measured after 60 mins by HTRF method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 381.41, ALogP 3.88, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1nc(NC(=O)C3CCN(Cc4ccccc4)CC3)sc1C2
InChIKey: CDJTVXPWJGTXSN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.58, ALogP 4.58, HBA 6, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(Oc4ccc(Cl)cc4)cc3)c2c1
InChIKey: FHKUDIHXDUFHTE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 440.85, ALogP 4.5, HBA 6, HBD 1, PSA 100.77, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3nnc(-c4ccccc4)s3)n2)cc1
InChIKey: LQVDBLSYJRHXNJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HCT116 cells assessed as reduction in histone H2AX phosphorylation by Hoechst staining-based immunofluorescence microscopic analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.55, ALogP 4.09, HBA 8, HBD 1, PSA 111.72, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(C[C@@H](c2nc3ccc(C)cc3n2C)N2C(=O)CN(c3ccc(Oc4ccccc4)cc3)C2=O)cc1
InChIKey: OEZWJHVEIHQEOG-XIFFEERXSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 615.73, ALogP 6.91, HBA 6, HBD 0, PSA 87.98, QED 0.16
Compound (SMILES): CC(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)N(C)C
InChIKey: GITPWLWBSBMIGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity to 5-HT6R (unknown origin) assessed as inhibitory constant
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.91, ALogP 4.08, HBA 5, HBD 0, PSA 38.13, QED 0.5
Compound (SMILES): CC(=O)N[C@H]1[C@H](Oc2ccccc2-c2cccc(NC(=O)C(F)(F)F)c2)O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey: MUFBUEWZAMMVQO-OUUBHVDSSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.43, ALogP 1.18, HBA 7, HBD 5, PSA 137.35, QED 0.42
Compound (SMILES): COc1ncc(-c2cc(-c3ncc(CN4C[C@@H](C)O[C@@H](C)C4)o3)c3cn[nH]c3c2)cc1NS(C)(=O)=O
InChIKey: NLUPPCTVKHDVIQ-GASCZTMLSA-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 preincubated for 15 mins followed by substrate addition measured after 60 mins by HTRF method
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 512.59, ALogP 3.27, HBA 9, HBD 2, PSA 135.47, QED 0.38
Compound (SMILES): N#Cc1cnn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)ccc3F)nc12
InChIKey: TWIWYHDFCRSDJD-SWLSCSKDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: NTRK1 Wild Type Assay at 1 mM ATP: In each well of a 384-well plate, 1 nM-1.5 nM of wild type NTRK1 enzyme (BPS Bioscience; 40280) was incubated in a total of 12.5 μL of buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 10 mM MgCl2, 1 mM DTT) with 1-2 aM CSKtide (Tuft's University or Anaspec; FITC-AHA-KKKKD DIYFFFG-NH2) and 1 mM ATP at 25° C. for 60 minutes in the presence or absence of a dosed concentration series of compound (1% DMSO final concentration). The reaction was stopped by the addition of 70 μL of Stop buffer (100 mM HEPES pH 7.5, 0.015% Brij 35, 35 mM EDTA and 0.2% of Coating Reagent 3 (Caliper Lifesciences)). The plate was then read on a Caliper EZReader 2 (protocol settings: 1.7 psi, upstream voltage −500, downstream voltage −3000, post sample sip 35 s). Data was normalized to 0% and 100% inhibition controls and the IC50 calculated using a 4-parameter fit in the CORE LIMS.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 343.31, ALogP 3.17, HBA 5, HBD 0, PSA 57.22, QED 0.72
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C(=O)OC(C)(C)C)CC4)cc3)ncc2F)c1
InChIKey: WFGMJDOIPMNXEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 263.7 nM (pChEMBL 6.579999923706055)
Descriptors: MW 653.81, ALogP 6.18, HBA 10, HBD 3, PSA 120.95, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(C(C)(C)C)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XDUKKDHNLLOZKE-ZIVVMEIYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1651.91
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C2CCN(C)CC2)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: CUDOUGZRQSIIQG-NFHHAOIFSA-N
Target: Cysteine protease falcipain-3 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9NAW4
Assay: Inhibition of Plasmodium falciparum N-terminal His-tagged falcipain-3 (33 residues) expressed in Escherichia coli M15 pREP4 using Z-Leu-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 690.89, ALogP 3.44, HBA 7, HBD 4, PSA 152.94, QED 0.21
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2N2CCC(CN)CC2)c1
InChIKey: QTSWVSMSXVPNMM-LJQANCHMSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 444.58, ALogP 4.42, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CN(CCOc1cc(COc2cccc(Cl)c2)on1)CC1CC1.Cl
InChIKey: KUBOZEGGTCAKAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 336.82, ALogP 3.63, HBA 5, HBD 0, PSA 47.73, QED 0.7
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(Cl)c1C(N)=O
InChIKey: LQWXPQRLAHKASJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.94, ALogP 3.89, HBA 5, HBD 2, PSA 80.48, QED 0.63
Compound (SMILES): NCC(=O)NCCc1ccccc1
InChIKey: AOTLMPMRTWNYBN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 178.24, ALogP 0.3, HBA 2, HBD 2, PSA 55.12, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc(C)c3C)CC2)cc1Cl
InChIKey: VCEUAFOKUYEKCM-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of strep-tagged and His-tagged full length MALT1 protease (1 to 824 residues) (unknown origin) expressed in baculovirus infected insect cells using AMC-coupled tetrapeptide LRSR as substrate incubated for 50 mins followed by substrate addition and measured after 4 hrs by fluorescence based assay
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 373.88, ALogP 4.22, HBA 4, HBD 1, PSA 54.46, QED 0.87
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1cc2ccc(CNCCO)cn2n1
InChIKey: FSIJZAKUZYFSNQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of recombinant human PD1 (25 to 167 residues)/human PDL1 (19 to 238 residues) interaction after 40 mins by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 357.46, ALogP 4.06, HBA 4, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): CC(C)(CNCCc1nc(C(=O)NCc2ncccc2F)cs1)c1nc2ccccc2[nH]1
InChIKey: FOATWCIRERHJBH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 452.56, ALogP 3.59, HBA 6, HBD 3, PSA 95.59, QED 0.34
Compound (SMILES): COc1ccc2c(c1)C(=Cc1ccc3c(-c4ccc(N5CCN(C)CC5)nc4)n[nH]c3c1)C(=O)N2
InChIKey: TVRYEYSLCUPRPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 466.55, ALogP 3.88, HBA 6, HBD 2, PSA 86.38, QED 0.44
Compound (SMILES): CCCN(C)c1ccc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2c1
InChIKey: FUVGMCPCFDCNII-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 5.75, HBA 5, HBD 0, PSA 41.49, QED 0.48
Compound (SMILES): O=Nc1c(NCCCc2ccccc2)[nH]c(=O)[nH]c1=O
InChIKey: RYAJWJJBCKWOFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 274.28, ALogP 1.51, HBA 5, HBD 3, PSA 107.18, QED 0.55
Compound (SMILES): Cc1c(N2CCN(C(=O)c3ccccc3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: IQVVMKZLUJZTKP-MHZLTWQESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 559.62, ALogP 3.31, HBA 7, HBD 1, PSA 93.57, QED 0.38
Compound (SMILES): CNc1cc(Nc2cccn(-c3ccc(C(C)(C)O)cc3)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: FKURSURYDXYTQC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 JH2 domain (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 473.54, ALogP 2.79, HBA 9, HBD 4, PSA 125.58, QED 0.33
Compound (SMILES): O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc3cc(OCc4ccc(Cl)cc4)ccc3c2)SC1=S
InChIKey: WVPFMXXRDUSLBG-NUJZUDFISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli BL21 (DE3) using pNPP as substrate measured for 2 mins by colorimetric analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 599.13, ALogP 7.45, HBA 5, HBD 2, PSA 82.63, QED 0.14
Compound (SMILES): O=C(/C=C/c1cccc(OCCCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: LMCXXQBXQSOCHG-WUKNDPDISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 455.6, ALogP 6.29, HBA 4, HBD 1, PSA 49.77, QED 0.21
Compound (SMILES): COc1ccc(N(Cc2ccccc2F)NC(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: YPKCWJPCWSVSDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 521.64, ALogP 4.28, HBA 6, HBD 2, PSA 69.31, QED 0.29
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3cccc(O)c3N)c(O)cc2Br)C1=O
InChIKey: XEZMLXVVNPSECW-NSIKDUERSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 437.27, ALogP 3.9, HBA 7, HBD 3, PSA 113.09, QED 0.38
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4C[C@@H](C)N(C)[C@@H](C)C4)cc3)c2C)cc(F)c1C(N)=O
InChIKey: JPQGOEWSQSKKFQ-CALCHBBNSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate in presence of 10 uM [gamma33P] ATP by radioactive assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 462.57, ALogP 4.5, HBA 5, HBD 1, PSA 71.69, QED 0.6
Compound (SMILES): COC[C@@H]1NC(=O)c2nccn2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
InChIKey: JHQUXVGWWDAOIF-FSDPBTBWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-Val-Tyr-AMC as substrate pretreated for 15 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 569.66, ALogP 0.79, HBA 9, HBD 3, PSA 153.18, QED 0.39
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@](C)(C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](N)CCCCN)C(C)C)cc1
InChIKey: RFMCMMMGEOVMDX-XWWVHRJYSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1851.23
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1.O=C(O)C(F)(F)F
InChIKey: JLZMSUCYAFTGSY-KQGICBIGSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 683.02, ALogP 4.26, HBA 7, HBD 4, PSA 156.6, QED 0.23
Compound (SMILES): CC(=O)c1ccc(OCCCCCCCCCCN2CCC(c3ccccc3)CC2)cc1O
InChIKey: PEWFFCXVCOJEKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate measured after 30 mins by fluorimetric assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 451.65, ALogP 6.97, HBA 4, HBD 1, PSA 49.77, QED 0.25
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCCOc4nonc4OCc4ccccc4)cc3)cc1)CC2
InChIKey: OIMLVEXTXUUPDK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 607.71, ALogP 6.74, HBA 9, HBD 0, PSA 88.31, QED 0.13
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)ccc1O
InChIKey: NLEKZNINUFKMSL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 534.61, ALogP 6.32, HBA 5, HBD 3, PSA 100.79, QED 0.22
Compound (SMILES): CC(C)(C)N1C(=O)C=C(c2ccccc2)S1(=O)=O
InChIKey: ILFHZCRKWQUBAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.33, ALogP 2, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CCC1c2ccc(C)n2CCN1C(=O)Nc1cc(OC)ccc1OC
InChIKey: MIWVPJMZGZOVOB-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 6310 nM (pChEMBL 5.199999809265137)
Descriptors: MW 343.43, ALogP 3.81, HBA 4, HBD 1, PSA 55.73, QED 0.92
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: MDMCZQBVFHUZPH-VRILYXGDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 1.99 nM (pChEMBL 8.699999809265137)
Descriptors: MW 2480.88