lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2)c2cc(C3CCNCC3)ccc2n1
InChIKey: VXPLFYVSXKLACJ-CQSZACIVSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 414.48, ALogP 5.6, HBA 4, HBD 2, PSA 49.84, QED 0.58
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)NCCc3c[nH]cn3)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HDQSJVAMGZTUMT-IDTAVKCVSA-N
Target: Adenosine 5'-monophosphoramidase HINT1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49773
Assay: Binding affinity to full-length human N-terminal His6-tagged Hint1 expressed in Escherichia coli Rosetta 2 pLysS cells by isothermal titration calorimetry
Measurement: Kd = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 420.39, ALogP -1.99, HBA 11, HBD 6, PSA 206.29, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: AEFZUARQXKQPMD-HSZRJFAPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.68, ALogP 4.16, HBA 7, HBD 2, PSA 90.04, QED 0.57
Compound (SMILES): CN1C(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C(c2nn(C)c3ncccc23)C1=O
InChIKey: LHRNIZZAPDBMMY-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132H mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 465.52, ALogP 3.12, HBA 8, HBD 0, PSA 90.84, QED 0.36
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(SC(F)(F)F)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: HTKKZFHRVQOQBO-SANMLTNESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells incubated for 4 hrs by Alexafluor-488 conjugate anti-rabbit antibody/Syto-64 staining based immunofluorescence analysis
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 585.66, ALogP 8.1, HBA 4, HBD 1, PSA 49.77, QED 0.2
Compound (SMILES): N#CN1CCC(CC(=O)Nc2cccc(Cl)c2)C1
InChIKey: AXPMSQIOXVAZHM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 263.73, ALogP 2.47, HBA 3, HBD 1, PSA 56.13, QED 0.85
Compound (SMILES): COc1ccc2cc(C(=O)NC(C)(C)C)cnc2c1
InChIKey: GWOMPYWJOGEHCG-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 258.32, ALogP 2.77, HBA 3, HBD 1, PSA 51.22, QED 0.9
Compound (SMILES): O=C1Cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1
InChIKey: ORZFRLILCIPIFT-FQEVSTJZSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His-tagged MetAP2 (2 to 478 residues) using Met-Ala-Ser as substrate and manganese as co-facor preincubated for 15 mins followed by substrate addition and measured after 45 mins by AAO/horse radish peroxidase enzyme coupled assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 417.82, ALogP 1.76, HBA 4, HBD 3, PSA 98.74, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(C2C3=C(Nc4c2c(=O)[nH]c(=O)n4Cc2ccccc2)c2ccccc2C3=O)cc1
InChIKey: LDWFHPSVMLEEEO-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXM5
Assay: Inhibition of Pseudomonas aeruginosa IMPDH using IMP as substrate in the presence of NAD+ incubated for 70 secs
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 490.52, ALogP 3.71, HBA 6, HBD 3, PSA 113.06, QED 0.4
Compound (SMILES): COc1ccc(-c2nsc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)n2)cc1OC
InChIKey: ZUGDEWFMOROTHS-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 >= 10000 nM (pChEMBL 5)
Descriptors: MW 449.41, ALogP 4.37, HBA 9, HBD 0, PSA 84.18, QED 0.43
Compound (SMILES): Cl.NCCOc1ccc(C(=O)Nc2cccc(-c3ccc(F)cc3)c2)cc1-c1ccc(F)cc1
InChIKey: RSBXOXFPEARKTF-UHFFFAOYSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 33570 nM (pChEMBL 4.46999979019165)
Descriptors: MW 444.48, ALogP 5.89, HBA 3, HBD 2, PSA 64.35, QED 0.37
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2C(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: GILSQODPQQPYEP-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): CCCn1c(NC(=O)c2cccnn2)nc2cc(C(N)=O)cc(OC)c21
InChIKey: DHTUFKHZZBKDJP-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.37, ALogP 1.6, HBA 7, HBD 2, PSA 125.02, QED 0.69
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC3CC3)c3cc(CO)ccc23)c1
InChIKey: MDYNZZBODUJSMT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 336.46, ALogP 3.84, HBA 3, HBD 2, PSA 51.18, QED 0.7
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1
InChIKey: HXRWAXMICBICQK-IWRPRXAJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 543.66, ALogP 1.73, HBA 8, HBD 7, PSA 159.71, QED 0.25
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: ISHYXOBGJZCGFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 471.57, ALogP 3.34, HBA 8, HBD 1, PSA 101.53, QED 0.6
Compound (SMILES): CC(C)C(=O)Nc1nnc(N2CCC(Oc3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1
InChIKey: BGBOSKWETYZRHT-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged GAC (72 to 603 residues) expressed in Escherichia coli using glutamine as substrate incubated for 10 mins
Measurement: IC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 487.61, ALogP 3.21, HBA 10, HBD 2, PSA 122.23, QED 0.5
Compound (SMILES): COC(=O)c1ccc(Cn2ccc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c(OC)c1
InChIKey: QPVPNPXRQWZEQM-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Binding affinity to HIV1 N-terminal 2,2-bipyridine-5-carboxylate-capped Envelope glycoprotein gp41 Fe2(env2.0)3 by C18FL probe based fluorescence quenching assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.61, ALogP 6.85, HBA 6, HBD 1, PSA 82.69, QED 0.21
Compound (SMILES): CCCC(=O)NCc1cc(OC)ccc1F
InChIKey: GQEGDBWPBSAQLM-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 225.26, ALogP 2.25, HBA 2, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccccc3CC[C@H]2C)C1=O
InChIKey: VDINOEOOUILKFN-AKJBCIBTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) using histone H3 (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate and [3H]acetyl-CoA addition and measured after 60 mins by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 476.53, ALogP 2.92, HBA 5, HBD 2, PSA 108.05, QED 0.71
Compound (SMILES): CC#CC(=O)NCc1ccc(OC)c(Nc2nc(Nc3ccccc3C(=O)NC)c3cc[nH]c3n2)c1
InChIKey: SAOAUPAMDGJOJA-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 3.45, HBA 7, HBD 5, PSA 133.06, QED 0.24
Compound (SMILES): O=C(C1CC1)N1CCC[C@]12C(=O)Nc1ccc(-c3ccc4nccnc4c3)cc12
InChIKey: PXPGVPPGCPSCSN-QHCPKHFHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3KD (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.44, ALogP 3.48, HBA 4, HBD 1, PSA 75.19, QED 0.73
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(-c4cccnc4)nn23)c1
InChIKey: JLLRXHWJQPXQGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 1234 nM (pChEMBL 5.909999847412109)
Descriptors: MW 314.35, ALogP 3.66, HBA 5, HBD 0, PSA 60.15, QED 0.54
Compound (SMILES): CN(CCN(C)C(c1ccc(OCc2ccccc2)cc1)c1ccc(OCc2ccccc2)cc1)C(=O)n1cc(C#N)cn1
InChIKey: OSMAFDPQOFGULO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of FP-rhodamine probe binding to MGLL in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 585.71, ALogP 6.53, HBA 7, HBD 0, PSA 83.62, QED 0.17
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2(C3)Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3C2)[nH]1)C(C)C
InChIKey: PBGKFYFBYNXFHV-GHCZYRNDSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 804.99, ALogP 6.44, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIKey: KZAQNEBPJPEBHM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.93, ALogP 3.69, HBA 6, HBD 2, PSA 87.58, QED 0.6
Compound (SMILES): CCn1c(C2(O)c3ccccc3-c3ccccc32)nc2ccc(C(=O)NCC(C)O)cc21
InChIKey: XHGPNWWSGLTRPE-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 427.5, ALogP 3.43, HBA 5, HBD 3, PSA 87.38, QED 0.46
Compound (SMILES): Cc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1
InChIKey: VRYXHQIQDHCELG-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 388.39, ALogP 4.08, HBA 4, HBD 0, PSA 50.5, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCc1ccccc1)C(=O)O
InChIKey: UXNVVKWCGHAZIW-RASRKNKNSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.67, ALogP 7.23, HBA 2, HBD 2, PSA 66.4, QED 0.16
Compound (SMILES): CC[C@H](C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: OKISXZNTABKJAU-ZDUSSCGKSA-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 414.6, ALogP 4.39, HBA 6, HBD 3, PSA 66.05, QED 0.54
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)c1ccc(OC(=O)c2cccs2)cc1
InChIKey: HQFYVCRHYJVAEJ-IZZDOVSWSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 350.4, ALogP 4.57, HBA 5, HBD 1, PSA 63.6, QED 0.32
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: VQJRTEVQTRPYMF-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 27.64 nM (pChEMBL 7.559999942779541)
Descriptors: MW 591.62, ALogP 1.02, HBA 9, HBD 3, PSA 184.71, QED 0.19
Compound (SMILES): Cl.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CCCC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: YYAPBRHULQSHKM-SRWXHXHESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as reduction in SAH formation using histone H2A and SAM incubated for 60 mins by high throughput mass spectrometry
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 388.47, ALogP -0.15, HBA 9, HBD 4, PSA 121.69, QED 0.57
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cc(C(=O)O)cc4c2OCO4)C3=O)cc(C)c1Cl
InChIKey: HEVVLFVAUFXERT-HXUWFJFHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak peptide binding to MBP-fused Mcl-1 (unknown origin) measured after 3 hrs by TR-FRET assay
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 703.62, ALogP 8.24, HBA 8, HBD 1, PSA 108.05, QED 0.16
Compound (SMILES): CC(C)c1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: QVCVYPTWFIJYFA-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 445.42, ALogP 7.36, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): Cc1c(-c2ccnc(Cl)c2)ccc2c1CCNC2=O
InChIKey: ZBKMXGIOCRPJSN-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human PARP10 catalytic domain assessed as reduction in MARylation of His6-tagged SRPK2 substrate after 60 mins in presence of NAD+ by chemifluorescence assay
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 272.74, ALogP 3, HBA 2, HBD 1, PSA 41.99, QED 0.81
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCC(N(C)C)CC4)cc3n2)cc1Cl
InChIKey: LOFSDAHNDNGCFK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 414.94, ALogP 4.2, HBA 6, HBD 0, PSA 42.24, QED 0.63
Compound (SMILES): NC(=S)c1cccc(-c2cn(Cc3cnc[nH]3)c3cc(CO)ccc23)c1
InChIKey: QTCPMGDJEVDWDA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 362.46, ALogP 3.21, HBA 4, HBD 3, PSA 79.86, QED 0.48
Compound (SMILES): COc1ccc(C2=NN(C3CCN(c4nc(N)nc5ccccc45)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIKey: SEVYDVWEYJOUSZ-LEWJYISDSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 (565 to 918 residues) expressed in Escherichia coli BL21 (DE3) using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 512.61, ALogP 4.03, HBA 8, HBD 1, PSA 106.17, QED 0.51
Compound (SMILES): COc1c(OCCCCN2CCCC2)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)C=CC(C)(C)O4
InChIKey: AVENQSVCQAKYLO-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 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 533.67, ALogP 6.61, HBA 7, HBD 1, PSA 81.37, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2ccc(F)cc2)c(S(=O)(=O)F)c1
InChIKey: HNGNJNXHCQAHBJ-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 99200 nM (pChEMBL 4.002999782562256)
Descriptors: MW 298.27, ALogP 2.85, HBA 3, HBD 1, PSA 71.44, QED 0.88
Compound (SMILES): O=C(CCCCCO[N+](=O)[O-])N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIKey: BNBCMTBCSDZOLC-CQSZACIVSA-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 566.46, ALogP 2.94, HBA 8, HBD 1, PSA 132.49, QED 0.14
Compound (SMILES): COc1ncc(S(=O)(=O)Nc2nnc(Cl)cc2O)cc1Br
InChIKey: VPFWSOVXTMGFBG-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 395.62, ALogP 1.8, HBA 7, HBD 2, PSA 114.3, QED 0.81
Compound (SMILES): COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3cc(C(F)(F)F)ccc3F)cc12
InChIKey: BTPYYDSSAJFREI-IBGZPJMESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human SKNBE2 cells expressing human APP695 assessed as increase in Abeta38 levels incubated for 18 hrs by sandwich ELISA
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 457.39, ALogP 4.58, HBA 6, HBD 1, PSA 88.75, QED 0.46
Compound (SMILES): O=C(c1cn[nH]c1)N1CCC(C(=O)N2N=CCC2c2ccccc2)CC1
InChIKey: OOWYDYSLPFQTBZ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.41, ALogP 2.22, HBA 4, HBD 1, PSA 81.66, QED 0.92
Compound (SMILES): CCOP(=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1
InChIKey: SKWKPUDZFINNSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 397.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.33, ALogP 2.27, HBA 5, HBD 1, PSA 95.69, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: BYSUXDVSNYTMHW-FSWZFOORSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 2551.97
Compound (SMILES): Cc1c(C(=O)N2CCC(CC(F)(F)F)CC2)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: HQKCBVUYHIHQLB-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.44, ALogP 3.28, HBA 6, HBD 1, PSA 83.88, QED 0.7
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(OCC(C)(C)O)c(C)c1
InChIKey: FOVIJFDLUANMTH-QFIPXVFZSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at human VDR expressed in HOS cells co-expressing human RXR by Dual-Glo luciferase reporter gene assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 430.59, ALogP 4.29, HBA 5, HBD 3, PSA 79.15, QED 0.5
Compound (SMILES): Sc1nnc2c3c(nc(-c4ccccc4Cl)n12)sc1ccccc13
InChIKey: HTIGLPOMZQFZIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of rat cortex adenosine A1 receptor using [3H]CCPA measured after 90 mins by liquid scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 368.87, ALogP 5.1, HBA 6, HBD 1, PSA 43.08, QED 0.42
Compound (SMILES): Cc1oc(C)c(-c2ccc(N(CC(C)C)C3CCCCC3)c(Nc3nc(-c4ccccc4)cs3)c2)c1C(=O)O
InChIKey: NDJZNYLCFSMYRD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 543.73, ALogP 8.92, HBA 6, HBD 2, PSA 78.6, QED 0.22
Compound (SMILES): COc1cccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: NGWLKFVMSQZGRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 310.35, ALogP 2.83, HBA 4, HBD 2, PSA 75.21, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: XKRSUPQQCRRHFE-QQCPPGDNSA-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 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 2060.4
Compound (SMILES): COc1ccc(N(C(=O)NCCCn2cncc2C)C2CC2)cc1OC
InChIKey: OIRQFILTVRLRRD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 358.44, ALogP 2.98, HBA 5, HBD 1, PSA 68.62, QED 0.74
Compound (SMILES): COC(=O)C1(N(C(=O)CCO)c2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: UPLPXDPQOUENFQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as cAMP accumulation incubated for 30 mins and measured after 1 hr by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 410.51, ALogP 2.65, HBA 5, HBD 1, PSA 70.08, QED 0.68
Compound (SMILES): COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CNc3cccc(O)c3)CCC[C@]12C
InChIKey: ZAISNORFBMTUIL-OYYJDRQSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.64, ALogP 6.87, HBA 3, HBD 2, PSA 41.49, QED 0.47
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)NCC(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: SFQIVZTYXSBRQW-ZGCAKAMSSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 668.96, ALogP 7.6, HBA 5, HBD 3, PSA 121.8, QED 0.13
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3c(C(N)=O)n[nH]c3C)cc2)n[nH]1
InChIKey: OTCSUNIYBXRXQU-IAGOWNOFSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by microbeta scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 434.5, ALogP 3.14, HBA 5, HBD 4, PSA 146.62, QED 0.44
Compound (SMILES): COc1cc(NCc2cnc3ccccc3c2)ccc1-n1cnnn1
InChIKey: LDPNSNWYCNDLPK-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human Myc-DDK-tagged IDH1 R132H mutant assessed as reduction in NADPH consumption pre-incubated for 15 mins followed by alpha-ketoglutarate substrate and NADPH addition after 45 mins by diaphorase and resazurin dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.37, ALogP 2.83, HBA 7, HBD 1, PSA 77.75, QED 0.61
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: RXDWJNODTRVCER-WLHGVMLRSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 552.72, ALogP 2.7, HBA 10, HBD 3, PSA 121.11, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)N1C/C=C/CCN[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: HNMGNQLZEXZQMB-OTZFQDRUSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Binding affinity to p300 CH1 domain (unknown origin) by fluorescence anisotropy competition assay
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 966.11, ALogP -3.89, HBA 13, HBD 14, PSA 429.62, QED 0.02
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)c4ccc(F)cc4)c3c2)cc1OC
InChIKey: XYRBBGSZAYQVBP-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of tracer 222 from GST-tagged recombinant human AAK1 catalytic domain (1 to 510 amino acids) expressed in insect cells shaken for 30 secs and incubated for 1 hr by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 391.4, ALogP 4.64, HBA 4, HBD 2, PSA 76.24, QED 0.52
Compound (SMILES): O=C(Nc1c(F)cccc1Cl)c1ccc(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: LUISIXQGSQDESL-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Inhibition of human TLR7 expressed in HEK293 cells assessed as reduction in resiquimod-induced NFkappaB production at 1.5 to 5 uM incubated for 16 hrs by quanti-blue SEAP assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.76, ALogP 7.56, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(NCCc1ccccc1F)c1ccc(-c2cccs2)cn1
InChIKey: JULKWESDBDZQFU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in hypoxia-induced human HCCLM3 cells co-transfected with luciferase reporter plasmid containing five copies of HREs and pRL-SV40 plasmid encoding Renilla luciferase incubated with compound under normoxia for 1 hr followed by hypoxia induction and measured after 24 hrs by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 326.4, ALogP 3.92, HBA 3, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CCC(c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(=O)OC)c(F)c3)nc21
InChIKey: XGGHCYWXHWHLSK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 459.46, ALogP 5.11, HBA 7, HBD 0, PSA 82.79, QED 0.34
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)CCCCC3CCSS3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: CERHJURNDKCFRJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 506.66, ALogP 4.78, HBA 9, HBD 2, PSA 107.31, QED 0.26
Compound (SMILES): COc1cc(Cl)cc(C)c1Nc1nc2cccc(N(c3cccc(OC(C)C)c3)C(C)C)c2n1C
InChIKey: DBFLNVHHQXJPCL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125I-Tyr0]-CRF from human CRF1 receptor expressed in CHO cell membrane measured after 1.5 hrs by TopCount method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 493.05, ALogP 7.62, HBA 6, HBD 1, PSA 51.55, QED 0.27
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1
InChIKey: IOMBOHIUXYPFPR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): CC(c1c(F)cc2ncccc2c1F)n1cnc2ncc(-c3cccc4ccccc34)nc21
InChIKey: PKIMMBCWUXBFNC-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.45, ALogP 6.08, HBA 5, HBD 0, PSA 56.49, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(NCc4ccc(NC#N)cc4)ncn3)cc2)CC1
InChIKey: BJSVOGDCUZFUEC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 414.52, ALogP 3.48, HBA 8, HBD 3, PSA 92.14, QED 0.4
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(Cc3ccc4c(c3)OCCO4)CC2)c1
InChIKey: BWLSPMQJSCACLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immunoassay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 378.39, ALogP 3.8, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC(N)=O)cc(C(=O)O)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: CIYVDOLHZQTJRJ-WOJBJXKFSA-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 546.58, ALogP 2.14, HBA 8, HBD 5, PSA 201.5, QED 0.06
Compound (SMILES): CNC(=O)CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: WMSNBGASPSHJJO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of Tracer Red from human ERG by fluorescence polarization assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 391.91, ALogP 1.3, HBA 6, HBD 3, PSA 103.17, QED 0.66
Compound (SMILES): CCn1c2ccc(OC(F)(F)F)cc2c2cc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)ccc21
InChIKey: VLKZCVXMZLDRJF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 365.6 nM (pChEMBL 6.440000057220459)
Descriptors: MW 511.5, ALogP 6.38, HBA 6, HBD 1, PSA 78.51, QED 0.27
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@@H]2NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC2=O)C(=O)N1)C(N)=O
InChIKey: OBPWHYVZQYVQEM-HHYQUAHVSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15390
Assay: Inhibition of rat Nav1.4 expressed in HEK293 cells at -80 mV holding potential by whole cell patch-clamp assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 2546.98
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1cc(Cl)cc(Cl)c1
InChIKey: YCCJUBGORQHNGF-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 415.24, ALogP 4.88, HBA 5, HBD 1, PSA 93.3, QED 0.38
Compound (SMILES): CC[C@H]1c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C4CCOCC4)[nH]3)cc2Oc2ccc3cc(-c4cnc([C@@H]5CCCN5C[C@@H](NC(=O)OC)C5CCOCC5)[nH]4)ccc3c21
InChIKey: IBZCGBZJAJJSFF-CBDDHIJMSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a assessed as decrease in viral replication
Measurement: EC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 915.1, ALogP 8.37, HBA 11, HBD 4, PSA 185.26, QED 0.09
Compound (SMILES): O=C1N[C@@H]2CCCCCCCCCCC[C@H](NC2=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H]1CCCCCB(O)O
InChIKey: YBAFTIVPWJJYBI-WZYRSQIMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 534.51
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)N[C@@H](CO)c3ccccc3)c2)ncn1
InChIKey: XTHDJCXWFOCOAS-FERBBOLQSA-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 incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 364.41, ALogP 2.19, HBA 6, HBD 3, PSA 110.36, QED 0.59
Compound (SMILES): O=C(NCC(O)CN1CCc2ccccc2C1)c1cc2c(s1)CCN(C(=O)c1ccc3ccccc3c1)C2
InChIKey: VVFWLOBKAPJBDL-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues)/human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using H4 peptide as substrate preincubated for 15 mins followed by substrate and [3H]SAM addition and measured after 1 hr by scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 525.67, ALogP 4.25, HBA 5, HBD 2, PSA 72.88, QED 0.39
Compound (SMILES): CC(=O)N[C@H](CCCNC(=N)N)C(=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)N[C@@H](CC(N)=O)C(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XGZSERITXNOYIW-YCNRIXNZSA-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 < 10 nM (pChEMBL 8)
Descriptors: MW 1848.08
Compound (SMILES): Cc1cc(C)n2nc(CCN3CCn4c3nc3ccccc34)nc2n1
InChIKey: UAINILMGRPADKP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 333.4, ALogP 2.15, HBA 7, HBD 0, PSA 64.14, QED 0.57
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(C(=O)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: GVIREMXPPOOMKA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 514.47, ALogP 3.3, HBA 8, HBD 2, PSA 133.14, QED 0.41
Compound (SMILES): OC(CC1c2ccccc2-c2cncn21)c1cccnc1
InChIKey: JNVJGLYGJXLWMV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzymatic IDO Assay: The IC50 values for each compound were determined by testing the activity of IDO in a mixture containing 50 mM potassium phosphate buffer at pH 6.5; 70 nM purified human IDO protein, 200 μM L-tryptophan, 20 mM ascorbate, 20 μM methylene blue, 0.1% DMSO. The inhibitors were initially diluted in DMSO at 100 mM and were diluted in potassium phosphate 50 mM, added to the reaction mixture at final concentrations raging from 1 mM to 5 nM and preincubated with the enzyme for 5 min at 25° C. The reaction was started by addition of L-tryptophan to 200 μM and incubated 15 min at 37° C. The reaction was stopped by addition of 0.5 vol of 30% trichloroacetic acid and incubated 30 min at 60° C. to hydrolyze N-formylkynurenine to kynurenine. The reaction was centrifuged at 3400 g for 5 min to remove precipitated protein and the supernatant was reacted with 2% (w/v) of p-dimethylaminobenzaldehyde in acetic acid. The reaction was incubated 10 min at 25° C. and read at 480 nm in a spectrophotometer. Control samples with no IDO inhibitor, or with no IDO enzyme or with the reference inhibitors 1-methyl-tryptophan (200 μM) and menadione (1.2 μM) were used as controls to set the parameters for the non-linear regressions necessary for determination of the IC50 for each compound. Nonlinear regressions and determination of the IC50 values were performed using the GraphPad Prism 4 software. Compounds with an IC50 of less than 500 μM were considered as active inhibitors in this assay.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 277.33, ALogP 2.97, HBA 4, HBD 1, PSA 50.94, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1cc2c(o1)CCN(C(=O)C(C)C)C2
InChIKey: PVKVZMYRWLFHQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.57, ALogP 4.17, HBA 7, HBD 1, PSA 83.73, QED 0.61
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: XCCLKXPWTRWWDF-HTXYSKJMSA-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 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1921.15
Compound (SMILES): CN(C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3cccnc3)cn1)C2
InChIKey: KSEFINYTLYHJHP-QHCPKHFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 400.53, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CNC(=O)NC)cc21
InChIKey: YWWZHPXYSJXREX-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 7.300000190734863)
Descriptors: MW 414.51, ALogP 3.77, HBA 4, HBD 3, PSA 79.18, QED 0.45