lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CNC(=O)C(O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: YYQUWEHDGMSSOG-QPWGPPCNSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of 20S proteosome beta 1 purified from human HCT116 cells using Z-LLE-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 576.78, ALogP 3.52, HBA 6, HBD 5, PSA 145.86, QED 0.19
Compound (SMILES): Nc1ncnc2c1c(SCc1ccc(OC(F)(F)F)cc1)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: LTGPDOYDMXDULW-CNEMSGBDSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Enzyme Assay: The total volume of the ATG7 enzymatic assay is 50 μL and contains 50 mM HEPES Hemisodium (pH 7.5), 0.05% BSA, 0.01% Tween-20, 25 mM NaCl, 5 mM MgCl2, 10 μM ATP, 250 μM GSH, 5 nM ATG3-GST, 5 nM Flag-Gabarap, 100 μM TCEP and 0.15 nM recombinant human His-ATG7 enzyme. The enzymatic reaction mixture, with and without inhibitor, was incubated at 24° C. for 105 min in a 384-well plate before termination with 25 μM of Stop/Detection buffer (0.1M HEPES Hemisodium pH 7.5, 0.05% Tween20, 20 mM EDTA, 410 mM KF, 0.53 nM Europium-Cryptate labeled monoclonal anti-Flag M2 Antibody (CisBio International) and 8.125 μg/ml PHYCOLINK goat anti-GST allophycocyanin (XL-APC) antibody (Prozyme)). After incubation for 2 hours at 24° C., quantification of FRET is performed on the Pherostar (BMG Labtech). Percentage inhibition values at a single concentration or enzyme inhibition (IC50) values are determined from those curves. One skilled in the art will appreciate that the values generated either as percentage inhibition at a single concentration or IC50 values are subject to experimental variation.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.51, ALogP 0.44, HBA 13, HBD 4, PSA 197.93, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1O
InChIKey: NNTSHWHAMWNNPN-CSKARUKUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of CA-induced increase in calcium influx incubated for 10 mins prior to CA addition by Fluo-4-AM dye based fluorescence assayy
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.34, ALogP 3.14, HBA 4, HBD 3, PSA 95.86, QED 0.71
Compound (SMILES): C[C@@H]([C@@H]1O[C@@H]1C(O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C
InChIKey: IAGTZTQYAGDHBI-MHDOYMHWSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human microsomal 11beta-HSD1 overexpressed in HEK293 cells using [3H]-cortisone as substrate assessed as formation of [3H]-cortisol using [3H]cortisone by scintillation proximity assay in presence of NADPH
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 474.73, ALogP 5.49, HBA 4, HBD 3, PSA 73.22, QED 0.37
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)C1
InChIKey: RHNXKDDGVLMMGY-IRLDBZIGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 605.65, ALogP 2.41, HBA 10, HBD 2, PSA 144.39, QED 0.29
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)CO)c3)c2cc1O[C@H]1CCOC1
InChIKey: PPMMZLFNJBDHFU-KDOFPFPSSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.49, ALogP 4.37, HBA 7, HBD 2, PSA 85.73, QED 0.52
Compound (SMILES): CN(C)C(=O)c1ccc(N(Cc2ccc(Br)s2)C(=O)c2ccc(O)cc2O)cc1
InChIKey: HIXUASWPIBRERF-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 475.36, ALogP 4.47, HBA 5, HBD 2, PSA 81.08, QED 0.57
Compound (SMILES): Cc1ccc(C(c2ccc3cccnc3c2O)N2CCOCC2)cc1
InChIKey: WYTKXHPXHJGOQR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.42, ALogP 3.67, HBA 4, HBD 1, PSA 45.59, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](CC)C(=O)N2C
InChIKey: DBBQRLYYNNWGPM-QHCPKHFHSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Displacement of kinase tracer 236 from human N-terminal GST-tagged ALK F1174L mutant (1058 to 1620 residues) after 60 mins by LanthaScreen Eu--kinase binding assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 535.69, ALogP 3.95, HBA 8, HBD 2, PSA 102.93, QED 0.52
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3N3CCOCC3)o2)cc1OC
InChIKey: ZZJMPYZXFFRHBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 451.4, ALogP 4.16, HBA 8, HBD 0, PSA 79.08, QED 0.55
Compound (SMILES): COc1ccc(-c2c(N/C(N)=N/O)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: XAURWGWGBWCEOP-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 466.5, ALogP 4.15, HBA 6, HBD 4, PSA 130.03, QED 0.13
Compound (SMILES): COc1ccc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-c3cccnc3)o2)cc1OC
InChIKey: UAXDEWNGWUVQAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.38, ALogP 5.38, HBA 7, HBD 0, PSA 79.5, QED 0.4
Compound (SMILES): O=C(Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1C1CC1
InChIKey: NBNDVBQFGRHWMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full-length N-terminal 6-His-tagged human BTK expressed in baculovirus infected Sf21 insect cells using fluorescent-labeled polyGAT peptide as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.56, ALogP 5.86, HBA 4, HBD 3, PSA 85.94, QED 0.35
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: SSIDUPTVTVKVSB-FKNKHIKMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 932.05, ALogP -2.24, HBA 12, HBD 13, PSA 383.03, QED 0.02
Compound (SMILES): CC(C)(C)Nc1nc(-c2ccncc2)nc2cnccc12
InChIKey: AFJHACZNTJKCIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 279.35, ALogP 3.3, HBA 5, HBD 1, PSA 63.59, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(CCOc4cccnc4)CC3)cc2c1
InChIKey: JVCDVUFRMRFRFP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.45, ALogP 2.71, HBA 4, HBD 1, PSA 61.46, QED 0.76
Compound (SMILES): CNC(=O)c1cccc(S(=O)(=O)Oc2ccc(-c3cncn3C3CCN(C(=O)c4ccc(OC)cc4)CC3)cc2)c1
InChIKey: XMKYVFVLJHLVHU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 574.66, ALogP 4.16, HBA 8, HBD 1, PSA 119.83, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIKey: XAWFLWLFMXUJMM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using poly (Glu, Tyr) 4:1 substrate after 60 mins by ELISA
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 395.38, ALogP 5.81, HBA 2, HBD 2, PSA 57.78, QED 0.46
Compound (SMILES): Cc1ccc(Nc2c(C(OC(C)(C)C)C(=O)O)c(C)nc3cc(-c4ccccc4)nn23)cc1
InChIKey: YVYXUSAIGXSJJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Allosteric inhibition of [3H]-2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-3-quinolyl]acetic acid binding to HIV1 integrase measured after 1 hr under dark condition by microbeta plate reader method
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 444.54, ALogP 5.7, HBA 6, HBD 2, PSA 88.75, QED 0.4
Compound (SMILES): C[C@H]1CN(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIKey: FMWWQNWAKUGFAD-ZDUSSCGKSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at SMO in mouse NIH/3T3 cells harboring Gli-responsive firefly luciferase gene assessed as inhibition of SAG-induced response preincubated for 2 hrs followed by SAG addition and measured after 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 4552 nM (pChEMBL 5.340000152587891)
Descriptors: MW 300.79, ALogP 4.17, HBA 1, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2nc(-c3ccccc3)c(CCN3CCCCC3)s2)c1.Cl.Cl
InChIKey: OEXOLCNXSIZKRF-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 451.59, ALogP 5.11, HBA 6, HBD 1, PSA 63.69, QED 0.52
Compound (SMILES): Cc1c(C(=O)N2CCC(CCCF)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: MOEHTMBDRMNVAG-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.4, ALogP 1.73, HBA 6, HBD 1, PSA 88.29, QED 0.74
Compound (SMILES): CN(Cc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1)C1CC1
InChIKey: KOPCWNGQOWCERV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 398.51, ALogP 3.88, HBA 4, HBD 2, PSA 71.25, QED 0.68
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(N2CCCC2)c(F)c1.N.N
InChIKey: LQLSNYPJKSKGDM-KUOPGNGTSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 823.87, ALogP 4.75, HBA 11, HBD 5, PSA 234.12, QED 0.04
Compound (SMILES): CNC(=O)Nc1cc(Oc2c(F)cccc2F)c(-c2ccncc2)cn1
InChIKey: IWVFBQVZWNETRM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human recombinant glucokinase using 5 mM glucose monitored over 5 mins in presence of NAD+ and glucose 6-phosphate 4% human serum albumin by glucose 6-phosphate dehydrogenase coupled assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.33, ALogP 3.97, HBA 4, HBD 2, PSA 76.14, QED 0.74
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccc(Cl)o2)n1-c1c(Cl)ccc(N2CC(c3nnn[nH]3)C2)c1Cl
InChIKey: MBBLDVYCKXIIFG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 518.71, ALogP 5.54, HBA 7, HBD 1, PSA 88.66, QED 0.38
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc2c(c1)CN(CC(N)=O)C2=O
InChIKey: ADWHPBIHVFDUSN-IZZNHLLZSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.66, ALogP 4.65, HBA 5, HBD 1, PSA 105.3, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc2oc(CN)cc(=O)c2c1.Cl
InChIKey: CYJSOIJQTQNSPB-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 246.27, ALogP 0.95, HBA 4, HBD 1, PSA 76.54, QED 0.86
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JUOCWTQSYVBWKV-XFRAEFFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO cell membranes assessed as reduction in SNC80-induced response incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1061.2
Compound (SMILES): O=C(NO)c1ccc(Cn2nnc(Cc3ccccn3)n2)cc1
InChIKey: HQWAKIPRLBXXRT-UHFFFAOYSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.32, ALogP 0.83, HBA 7, HBD 2, PSA 105.82, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3ccc(S(=O)(=O)NC4CC4)cc3)cnc2N)cc1
InChIKey: DVBAJRIEYPHKLQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 408.48, ALogP 2.54, HBA 5, HBD 3, PSA 128.17, QED 0.58
Compound (SMILES): O=C(NCCOCCO)Nc1ncc([N+](=O)[O-])s1
InChIKey: UEYIBRXQMJUBSL-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) incubated up to 1 hr in presence of fluorescent protein substrate by FRET-based-LC3 cleavage assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.27, ALogP 0.18, HBA 7, HBD 3, PSA 126.62, QED 0.37
Compound (SMILES): Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C
InChIKey: PETCZXAONWLUFT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y572
Assay: Displacement of fluorescein labeled ATP probe from full length His/GST-tagged RIPK3 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 512.54, ALogP 5.38, HBA 6, HBD 2, PSA 102.32, QED 0.35
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)N(CC(=O)O)CC(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: YEDIUVJCFVQHFT-DHIUTWEWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 632.67, ALogP 2.58, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): CCOCCc1ccc(Cc2cc3c(cc2Cl)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: DYXHYWYXEQJGCJ-IGLWBYBESA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 454.97, ALogP 2.76, HBA 7, HBD 3, PSA 88.38, QED 0.58
Compound (SMILES): NCc1cc2ccc(-c3cncc(C(=O)NCc4ccccc4)c3)cc2s1
InChIKey: DFRGCRLLGBPFGD-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 373.48, ALogP 4.35, HBA 4, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): O=C(CCCC1CCCCC1)Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1
InChIKey: OEMDEFBVFQUEJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 505.47, ALogP 7.49, HBA 2, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): Cc1c(-c2cccc(OC(F)(F)F)c2)n(C)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIKey: XVFFEZVCXDVKGK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 411.38, ALogP 2.3, HBA 7, HBD 1, PSA 78.39, QED 0.7
Compound (SMILES): Cn1cnc(C(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)c1
InChIKey: RXCMLFMTRSPDPU-XMMPIXPASA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 499.96, ALogP 3.91, HBA 6, HBD 1, PSA 97.19, QED 0.41
Compound (SMILES): O=C(NO)c1cc(OCc2ccc(-c3ccc(Cl)cc3)cc2)no1
InChIKey: XZENCCSBEQTERZ-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human Huh7 cell derived acid sphingomyelinase using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 344.75, ALogP 3.69, HBA 5, HBD 2, PSA 84.59, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5cc(CC(=O)O)ccc5o4)cc3)cc2)cc1Br
InChIKey: QTTSOMYXFCZEAX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 586.44, ALogP 6.76, HBA 6, HBD 3, PSA 113.69, QED 0.17
Compound (SMILES): CCS(=O)(=O)c1ccc(C(N)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: FTNNHQLCLIHUGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 484.42, ALogP 3.43, HBA 5, HBD 3, PSA 109.49, QED 0.54
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YEQLXQLWQPTIHO-UHFFFAOYSA-N
Target: Ras-related C3 botulinum toxin substrate 1 (SINGLE PROTEIN), Mus musculus
UniProt: P63001
Assay: Inhibition of Rac1 activation in mouse NIH/3T3 cells lysates pre-incubated for 1 hr before addition of Rac activator stimulation by immunoblot analysis based pull-down assay relative to control
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 308.32, ALogP 2.4, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccc(O)nc4)ccc3s1)CCNC2
InChIKey: UUNDEFHUMACSKM-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 509.66, ALogP 4, HBA 9, HBD 4, PSA 108.4, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)C2CCN(c3nccc4scnc34)CC2)cc1Cl
InChIKey: WHQGLOOYIAXUHO-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 402.91, ALogP 4.21, HBA 6, HBD 1, PSA 67.35, QED 0.71
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(C3CCN(C4CCC4)CC3)cc21
InChIKey: KWPDQKFFYHDFIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cells incubated for 3 hrs by scintillation counting analysis
Measurement: Ki = 527 nM (pChEMBL 6.28000020980835)
Descriptors: MW 396.56, ALogP 4.17, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1
InChIKey: WNQLAMRYPGPZKN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D2L receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 472.03, ALogP 4.78, HBA 5, HBD 1, PSA 54.04, QED 0.53
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)N2CCN(CCn3ccnc3)CC2)cc1
InChIKey: HFZGXCAYNDAFLN-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.68, ALogP 3.19, HBA 6, HBD 0, PSA 30.78, QED 0.62
Compound (SMILES): COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cn1
InChIKey: AFXPMHCVLMMYSX-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 442.5, ALogP 1.92, HBA 8, HBD 1, PSA 120.25, QED 0.56
Compound (SMILES): Cc1sc(CCNCCc2nc3ccccc3[nH]2)nc1C(=O)NCc1ncccn1
InChIKey: JZYPUDRSOTYKNN-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 = 35985 nM (pChEMBL 4.440000057220459)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CCSc1ccc2c(c1)N(Cc1ccc(C(=O)NO)cc1)c1ccccc1S2
InChIKey: FEQIKLJBYKPUSY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus expression system using fluorogenic ZMAL as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.55, ALogP 5.72, HBA 5, HBD 2, PSA 52.57, QED 0.32
Compound (SMILES): COC(=O)c1ccc(-c2nnn(CC(=O)C(C)Oc3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: UKOHSEHYLADCOC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 442.48, ALogP 3.83, HBA 8, HBD 0, PSA 96.2, QED 0.38
Compound (SMILES): CCN(CC)c1ccnc(CN[C@@H](Cc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)C(=O)OC)c1
InChIKey: AFLADMSRYYYDHI-UMSFTDKQSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant SIRT2 (unknown origin) using FAM-RHKK(Ac)LM as substrate measured after 60 mins by electrophoretic mobility shift assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 573.74, ALogP 5.84, HBA 7, HBD 1, PSA 72.28, QED 0.14
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(OCCN(C)C(C)=O)cc21
InChIKey: DJZDGKIUUSJCAV-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 443.55, ALogP 4.2, HBA 5, HBD 1, PSA 67.59, QED 0.44
Compound (SMILES): Nc1nc(C(=O)Nc2cc(-c3ccc(CN4CC5CNCC5C4)nc3)ccc2Cl)co1
InChIKey: UBABEBXVXLBQTG-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 438.92, ALogP 2.88, HBA 7, HBD 3, PSA 109.31, QED 0.56
Compound (SMILES): CC(C)N1CCc2c(sc(NC(=O)CCN3C(=O)C=CC3=O)c2-c2nc3ccccc3s2)C1
InChIKey: WXBHNBWBOJZZAL-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.62, ALogP 4.04, HBA 7, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)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](CO)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](Cc1ccccc1)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)C
InChIKey: VEVACNKQZQEZLD-FRMXLLMWSA-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 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 2361.74
Compound (SMILES): O=c1c2ccccc2nc(-c2ccc(OS(=O)(=O)[O-])cc2)n1CCCCCCCCn1cc(Cn2c(-c3ccc(OS(=O)(=O)[O-])cc3)nc3ccccc3c2=O)nn1.[Na+].[Na+]
InChIKey: WNHWIMHCVDXQHW-UHFFFAOYSA-L
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using S-2366 as chromogenic substrate preincubated with enzyme for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 827.9, ALogP 5.48, HBA 15, HBD 2, PSA 227.69, QED 0.09
Compound (SMILES): Br.CN1CC(O)(c2ccc(-c3ccccc3)cc2)OC2CCCCC21
InChIKey: BQLLEQILZSTKAT-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.44, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: RRXMWSLHIMFVEZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 531.64, ALogP 4.96, HBA 8, HBD 2, PSA 87.55, QED 0.28
Compound (SMILES): CCC[C@@H](O)c1c(/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC)nc(C)n1C
InChIKey: PPSSTCSZVRFORP-DXKOXGKDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at ALX/FPR2 in human THP1 cells harboring NF-kB-Luc assessed as inhibition of LPS-induced NFkB signalling activation pretreated for 30 mins followed by LPS stimulation for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 354.45, ALogP 1.64, HBA 7, HBD 3, PSA 104.81, QED 0.55
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O
InChIKey: HVGGZYWHOFGNGD-GKBUCIHISA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 1455.68
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCC(N2CCCC2)CC1
InChIKey: GSDYVXNFXDPEEM-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 329.4, ALogP 1.68, HBA 5, HBD 0, PSA 58.69, QED 0.86
Compound (SMILES): NC(=O)c1c(-c2ccc3scnc3c2)nn2c1N[C@@H]1CC[C@@H](C1)C2
InChIKey: MGGWCEORURZIFG-GXSJLCMTSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length FLAG/His-tagged RIPK2 (unknown origin) expressed in baculovirus expression system after 10 mins by fluorescent polarization assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.42, ALogP 2.85, HBA 6, HBD 2, PSA 85.83, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(Cc3c(C)c4cc(C(C)(C)C)c(O)cc4oc3=O)cn2)cc1
InChIKey: FMPJBRWSTPTPKT-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT phosphorylation in human K562 cells
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 487.56, ALogP 5.74, HBA 6, HBD 3, PSA 113.69, QED 0.31
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CC1CCC2N1
InChIKey: GZBMWIOHSAGDGI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 426.61, ALogP 4.7, HBA 6, HBD 3, PSA 66.05, QED 0.53
Compound (SMILES): Cc1[nH]c2c(C3=CCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1
InChIKey: WDBNFAIZZSODBR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 418.5, ALogP 5.78, HBA 4, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@H]4C[C@@H](C3)N4C(=O)C3CC3)n2)cc1
InChIKey: PGNNVAYXCHBCOZ-HDICACEKSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cnccc1I
InChIKey: RIXHGELNFVEMJH-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 10570 nM (pChEMBL 4.980000019073486)
Descriptors: MW 695.2, ALogP 5.5, HBA 7, HBD 1, PSA 89.77, QED 0.2
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccc([N+](=O)[O-])cc2)=NO1
InChIKey: WOCRMWFAXDVFSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 1.93, HBA 7, HBD 0, PSA 119.18, QED 0.58
Compound (SMILES): COc1cc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)nc(NC3CCN(Cc4ccc(F)cc4)CC3)c2cc1OC
InChIKey: CPRRWVQMLIFMQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 7.98 nM (pChEMBL 8.100000381469727)
Descriptors: MW 673.79, ALogP 6.39, HBA 10, HBD 5, PSA 149.97, QED 0.05
Compound (SMILES): O=c1cc(O)c2ccncc2[nH]1
InChIKey: KIUIMHFSJVDAKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 162.15, ALogP 0.63, HBA 3, HBD 2, PSA 65.98, QED 0.6
Compound (SMILES): CC(C)OC(=O)C(C)(C)S(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc(-c3ccc(F)cc3)nn2C)cc1
InChIKey: OYHFOGISVLHCLK-JOCHJYFZSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 14468 nM (pChEMBL 4.840000152587891)
Descriptors: MW 531.61, ALogP 3.19, HBA 8, HBD 2, PSA 127.59, QED 0.41
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(/C=C/c4ccccc4C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: QXLUOILIYGLPRE-MDZDMXLPSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 3.29, HBA 4, HBD 4, PSA 124.86, QED 0.39
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccccc2O)c1
InChIKey: FEFUMBFOUOVWMC-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of recombinant DDX3X (unknown origin) helicase activity using 6-FAM-labeled dsRNA as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.29, ALogP 2.1, HBA 5, HBD 2, PSA 109.54, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(-c3nnn(CC(=O)c4ccccc4)n3)cc2)cc1
InChIKey: HGIFETIPVWYHCH-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain-2 preincubated for 30 mins followed by Z-Leu-Arg-AMC substrate addition and measured up to 15 mins by spectrofluorometric analysis
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 370.41, ALogP 3.9, HBA 6, HBD 0, PSA 69.9, QED 0.48
Compound (SMILES): CCOC(=O)NCCCC(=O)NCCc1cccc(Cl)c1
InChIKey: LXUZRVUDMWIEEX-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 312.8, ALogP 2.53, HBA 3, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): CCc1cccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)c1
InChIKey: ZEWDGHSEBYXGSW-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 475.59, ALogP 6.16, HBA 4, HBD 2, PSA 67.15, QED 0.3
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(NC4CNC4)cc3F)sc2n1
InChIKey: CEKSHSCNZVRSLO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 417.49, ALogP 2.82, HBA 6, HBD 4, PSA 92.07, QED 0.5
Compound (SMILES): O=C(NO)c1cc(CCCCN2CCCc3cc(Cl)ccc32)on1
InChIKey: NZVBOWXXZGVTAP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG tagged human HDAC1 (1 to 482 residues) expressed in baculovirus infected sf9 insect cells using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and further incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.82, ALogP 3.22, HBA 5, HBD 2, PSA 78.6, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)[C@H](c1ccc([N+](=O)[O-])cc1)N(C(=O)N1CCc3cc(OC)c(OC)cc3[C@@H]1c1ccc([N+](=O)[O-])cc1)CC2
InChIKey: GTBSLFLOGSBNAI-HEVIKAOCSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 654.68, ALogP 6.25, HBA 9, HBD 0, PSA 146.75, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)c1nc2ccccc2s1
InChIKey: VIPGDRKEADGMFI-NSOVKSMOSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal His6-tagged matriptase catalytic domain expressed in Escherichia coli preincubated for 30 mins followed by Boc-QAR-AMC substrate addition and measured for 1 hr by fluorescence assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 650.76, ALogP 4.1, HBA 8, HBD 6, PSA 187.97, QED 0.05
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(NS(C)(=O)=O)cc3)cc1)CC2
InChIKey: UWMQFLLLVMCZQP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as increase in calcein-AM accumulation after 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 452.58, ALogP 4.3, HBA 5, HBD 1, PSA 67.87, QED 0.58
Compound (SMILES): Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)cn1
InChIKey: JZCAEMQAGFOICW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using histone as substrate after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 592.64, ALogP 3.12, HBA 9, HBD 2, PSA 143.22, QED 0.31
Compound (SMILES): COC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: CNZJAOOYWYLTEC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 202.21, ALogP 1.99, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc(C(=O)NC5CC5)c4)cc3)CC2)cc1
InChIKey: NQGYFYXLVPKIMG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 648.76, ALogP 4.09, HBA 9, HBD 1, PSA 144.74, QED 0.27
Compound (SMILES): Cc1c(N2CCN(C)CC2)ccc2c3c(c(=O)oc12)CN(C(=O)c1cc(Cl)cc(NS(C)(=O)=O)c1)CC3
InChIKey: GGHDEWXYOLNPNC-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 545.06, ALogP 3.08, HBA 7, HBD 1, PSA 103.17, QED 0.5
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c2ccccc2c1Cl
InChIKey: UNSHMXUHOHBLIQ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Biochemical assay (BCAT1)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 446.81, ALogP 5.45, HBA 4, HBD 1, PSA 64.09, QED 0.45
Compound (SMILES): Cc1csc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c1
InChIKey: OJHXBAHCTFDSMA-RULNCXCMSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PAO1 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 337.42, ALogP -0.8, HBA 7, HBD 4, PSA 116.09, QED 0.57
Compound (SMILES): CCNC(=O)OCCCC(=O)NCCc1ccccc1
InChIKey: MYJNHNDTPMMFKO-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human HDAC2 expressed in baculovirus expression system using fluorogenic peptide RHKK(Ac) as substrate by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): CCCOC(=O)N1CCN(C(=O)c2ccc3c(Cl)cc(-c4ccccc4)nc3c2)CC1
InChIKey: KSURKAFQFJOCBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of SMYD3 (unknown origin) using MAP3K2 peptide as substrate pretreated for 30 mins followed by substrate addition and measured after 30 mins by MTase Glo reagent based luminescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 437.93, ALogP 4.86, HBA 4, HBD 0, PSA 62.74, QED 0.58