lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)NCCNC(=O)CCc2ccc(-c3cnc4[nH]ccc4c3)cc2)cc1
InChIKey: HTEQBHKTMPXNFV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 478.57, ALogP 3.27, HBA 5, HBD 3, PSA 113.18, QED 0.3
Compound (SMILES): Cc1nnc2ccc(C(=O)NC3CN(c4ccc(Cl)cn4)C3)cc2c1C
InChIKey: OQPCEDSUFAJDBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1269 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.84, ALogP 2.91, HBA 5, HBD 1, PSA 71.01, QED 0.77
Compound (SMILES): COCCN1CCN(c2ccc(OCc3ccccc3)c(C(=O)Nc3ccnnc3)c2)CC1
InChIKey: AJKHEQUQNWCJNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWork assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 447.54, ALogP 3.08, HBA 7, HBD 1, PSA 79.82, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1C[C@@]2(C)C(=C1[C@H](C)C[C@H](O)[C@H]1OC1(C)C)C[C@H](O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIKey: VFWCUVFAZXGMDY-XIXGZJOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 530.75, ALogP 5.38, HBA 6, HBD 2, PSA 96.36, QED 0.28
Compound (SMILES): CN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1
InChIKey: SKYOJTWERKMHII-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.36, ALogP 1.85, HBA 5, HBD 0, PSA 65.16, QED 0.81
Compound (SMILES): CC[C@H](C)[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](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C
InChIKey: YMCHZFNYWQTOQR-HRCWSYROSA-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 2632.06
Compound (SMILES): CC(C)(C)Cc1cnc(CCc2ccc(-c3cccc(F)c3C(=O)O)cc2)n1CCNS(C)(=O)=O
InChIKey: BHBIGYHEOKJUDO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.62, ALogP 4.31, HBA 5, HBD 2, PSA 101.29, QED 0.43
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccco2)C2=C(CCCC2=O)N1
InChIKey: HIWQJAGWEWRIIP-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cell membrane assessed as stimulation of [35S]-GTPgammaS binding measured after 1 hr in presence of GDP by liquid scintillation spectrometry
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 362.43, ALogP 4.19, HBA 4, HBD 2, PSA 71.34, QED 0.86
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3ccc(F)c(Cl)c3)cc2)nc2ccccc21
InChIKey: VABKHQJNYFWKTR-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.89, ALogP 5.8, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[C@]1(C[C@H]1c1ccc3c(-c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c1)C(=O)N2
InChIKey: ZSMPGSBOZTVRAJ-OUTSHDOLSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 479.58, ALogP 4.37, HBA 5, HBD 2, PSA 73.49, QED 0.45
Compound (SMILES): O=C(COCCc1c[nH]nn1)N1Cc2cnc(NC3Cc4ccccc4C3)nc2C1
InChIKey: ILOFWCAZDNILKY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant full length human C-terminal His-tagged autotaxin expressed in human 293E cells assessed as choline release using lysophosphatidylcholine as substrate after 1 hr by Amplex red fluorescence assay
Measurement: IC50 < 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 405.46, ALogP 1.28, HBA 7, HBD 2, PSA 108.92, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: SWNLKDLJIWLFOK-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 by using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.58, ALogP 3.36, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)O)cc2)cc1
InChIKey: OSXCJVNWIQKXHW-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.61, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.34
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1
InChIKey: LPRUVVHJQCPWRD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expressing pSG5RXR/pGL4.70 after 24 hrs post transfection by luciferase reporter gene assay
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 387.27, ALogP 6.22, HBA 4, HBD 0, PSA 59.05, QED 0.52
Compound (SMILES): COC(=O)N[C@@H](CO)C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@H](CO)NC(=O)OC)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21
InChIKey: QNVXCORQLOAPPM-WEBFXFNWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 792.89, ALogP 4.43, HBA 10, HBD 6, PSA 215.1, QED 0.12
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N(C)C)cc4)n[nH]c3n2)c1Cl
InChIKey: MVJJCNODDLNIFO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 486.36, ALogP 5.27, HBA 6, HBD 2, PSA 92.37, QED 0.39
Compound (SMILES): CC(=O)n1nc(-c2ccc(Cl)cc2)cc1-c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
InChIKey: JKNTXGPXWJVMLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human recombinant COX1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 545.04, ALogP 7.96, HBA 6, HBD 0, PSA 61.94, QED 0.2
Compound (SMILES): CC(C)N1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4s3)o2)C1=O
InChIKey: JVSUIIAVILFZHX-ZROIWOOFSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 5720 nM (pChEMBL 5.239999771118164)
Descriptors: MW 402.52, ALogP 5.49, HBA 7, HBD 0, PSA 63.41, QED 0.54
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC1=O
InChIKey: VFRIDFYQZOWRPS-DSIXJCFMSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2791.31
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(C(=O)c3cc(F)ccc3F)CC2)c1=O
InChIKey: QJRSAJGSRYATDC-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 476.48, ALogP 3.89, HBA 6, HBD 1, PSA 95.2, QED 0.56
Compound (SMILES): O=S(=O)(Nc1ccnc(Cl)c1O)c1cc(Cl)cc(Cl)c1
InChIKey: QRKAVNWNTFRNCH-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 353.61, ALogP 3.55, HBA 4, HBD 2, PSA 79.29, QED 0.83
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1Oc1cnc(NCc2cccnc2)s1
InChIKey: LKGJXVYDUDDQJR-IDUWFGFVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 533.43, ALogP 5.38, HBA 9, HBD 1, PSA 93.65, QED 0.41
Compound (SMILES): CNC(=O)c1ccc(Nc2nc(Nc3cccn(C)c3=O)c3cc[nH]c3n2)cc1
InChIKey: PBVTUGOJPMPTNJ-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 126.4 nM (pChEMBL 6.900000095367432)
Descriptors: MW 389.42, ALogP 2.5, HBA 7, HBD 4, PSA 116.73, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)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](CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)Cc1ccc(F)cc1)[C@@H](C)O
InChIKey: LUQVXLNPIRLEGJ-YCBIEOSGSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1807.07
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1
InChIKey: XJNPROORRVATHD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.52, ALogP 4.52, HBA 4, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)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](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: PLKZDTSDJFLVPM-BODVQVQRSA-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 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1714.9
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCS)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](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(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)(C)S)C(C)C
InChIKey: LTFNDWCPMUFVJO-YBSUPBAFSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)(C)Nc1nc(-c2nonc2N)nc2cnccc12
InChIKey: ZPTLTQXUNFJSNB-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 1 hr in presence of Fluo-SGKtide substrate by fluorescence detection based biochemical caliper assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 285.31, ALogP 1.87, HBA 8, HBD 2, PSA 115.64, QED 0.73
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C2CCCN(c3ncnc4[nH]ccc34)C2)c1
InChIKey: SJIGEJXAWFWVOA-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.94, ALogP 5.64, HBA 4, HBD 3, PSA 85.94, QED 0.38
Compound (SMILES): CC(C)c1ccc(CSc2nc(SCc3cccc(Cl)c3)[nH]c(=O)n2)cc1
InChIKey: LJFOOKWIVUMODC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 417.99, ALogP 5.53, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCCCN(c1nc2cc(C(=O)NC)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: GZKNEPIIFJDVNG-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as reduction in chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by chemerin addition
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 495.59, ALogP 5.4, HBA 7, HBD 2, PSA 112.83, QED 0.28
Compound (SMILES): O=C(Cc1c[nH]c2ccccc12)NCc1cn(CC2CCN(Cc3ccccc3)CC2)nn1
InChIKey: HZLGXQZTFGYMDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 442.57, ALogP 3.53, HBA 5, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccc(F)cc2)cc1
InChIKey: OAYBEKNKNSOYLQ-FQEVSTJZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human beta5 20S constitutive proteasome using suc-LLVY-AMC as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 506.6, ALogP 1.63, HBA 5, HBD 4, PSA 133.47, QED 0.36
Compound (SMILES): CCNC(=O)c1cc2ccc(Cl)cc2[nH]1
InChIKey: CEJGFKVBCGMVRY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 6880 nM (pChEMBL 5.159999847412109)
Descriptors: MW 222.68, ALogP 2.57, HBA 1, HBD 2, PSA 44.89, QED 0.81
Compound (SMILES): NC(=O)CC[C@H](NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)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](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: QUXLVILSVQLFQB-HISPPEELSA-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 1623.8
Compound (SMILES): Cc1ccc(-c2ccn3c(C(=O)N[C@@H]4CCN(C#N)C4)cnc3c2)cn1
InChIKey: WIKMWJIIHYPHPJ-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 346.39, ALogP 1.99, HBA 6, HBD 1, PSA 86.32, QED 0.73
Compound (SMILES): C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C12)[C@H](O)C[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C
InChIKey: DYPBVHDITHMIKN-LCQNFGEWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 20320 nM (pChEMBL 4.690000057220459)
Descriptors: MW 488.71, ALogP 4.81, HBA 5, HBD 3, PSA 86.99, QED 0.49
Compound (SMILES): COC(=O)N[C@H](NC(=O)N1CCC[C@H]1c1nc2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)cc2[nH]1)C(C)C
InChIKey: VSNRBBSPPQSRAL-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a replicons NS5A infected in human Huh7 cells by luciferase reporter gene assay
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 778.91, ALogP 6.4, HBA 9, HBD 5, PSA 199.56, QED 0.1
Compound (SMILES): COC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIKey: OHEPOEYICKVGHD-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by IP-One HTRF assay
Measurement: EC50 = 9908 nM (pChEMBL 5)
Descriptors: MW 342.48, ALogP 4.23, HBA 3, HBD 1, PSA 54.98, QED 0.8
Compound (SMILES): Cn1c(C(OC(C)(C)C)C(=O)[O-])c(-c2ccc3c(c2)CCCO3)c2ccccc21.[Na+]
InChIKey: OVAOKHINUARUAY-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of C-terminal FLAG-tagged LEDGF/p75 binding to recombinant full length N-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells preincubated with enzyme for 30 mins followed by LEDGF/p75 addition by HTRF assay
Measurement: IC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 393.48, ALogP 5.11, HBA 4, HBD 1, PSA 60.69, QED 0.67
Compound (SMILES): CC#CC#CCCCC/C=C/C(=O)NCC(C)CC
InChIKey: HTEAEKZTQDWCBO-BUHFOSPRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat spleen membranes after 60 mins by scintillation counting method
Measurement: Ki = 6731 nM (pChEMBL 5.170000076293945)
Descriptors: MW 259.39, ALogP 3.29, HBA 1, HBD 1, PSA 29.1, QED 0.4
Compound (SMILES): O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)c1
InChIKey: ZDIHNXCAUNDCCX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in nonhuman mammalian cells assessed as increase in receptor transcriptional activity incubated for 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.81, ALogP 5.51, HBA 3, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): CN1CCCC(OC(=O)N(CCc2ccc(F)cc2)c2ccccc2)C1
InChIKey: KHLGLAZJVORACT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 356.44, ALogP 4.11, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ncccc2C(F)(F)F)C1=O
InChIKey: QVSZFVNYJYNUGG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 433.47, ALogP 3.93, HBA 4, HBD 0, PSA 45.67, QED 0.73
Compound (SMILES): FC(F)(F)c1cc(Nc2nc(NOCC3CC3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
InChIKey: WNPDVNWCMSLRTC-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R172K mutant (40 to end residues) (unknown origin) using alpha-KG as substrate after 120 mins in presence of NADPH by resazurin-based assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 471.37, ALogP 4.86, HBA 8, HBD 2, PSA 97.74, QED 0.37
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccc(N3CCCCC3)cc2)c(OC)cc1O
InChIKey: LUQQXTNQRMNIPI-JLHYYAGUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 377.48, ALogP 5.02, HBA 4, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: PGMLRRHJOPQFNT-ISYWXBHUSA-N
Target: Sclerostin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P67
Assay: Inhibition of biotin-labeled rat recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4293.69
Compound (SMILES): O=C(c1c(O)cc(Cl)cc1Cl)N1CCC(Oc2cccnc2)C1
InChIKey: NQAPQYISAILSAK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 353.21, ALogP 3.39, HBA 4, HBD 1, PSA 62.66, QED 0.92
Compound (SMILES): CCCCN1C=NC2C(=O)NC(Cc3ccc(OC)cc3)=NC21
InChIKey: DSKMINGZQNJXGK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 314.39, ALogP 1.6, HBA 5, HBD 1, PSA 66.29, QED 0.87
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c(C3CCC(=O)CC3)c[nH]c12
InChIKey: GTIRUSZRSWMLGM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.4, ALogP 4.16, HBA 2, HBD 2, PSA 75.95, QED 0.76
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1c1ccccc1
InChIKey: UOYHSLPKHFHISU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 307.35, ALogP 3.48, HBA 3, HBD 1, PSA 57.61, QED 0.94
Compound (SMILES): CC(C)(C)n1c(=O)cc(-c2ccccc2)[s+]1[O-]
InChIKey: YCBZAAMQWNPNCB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.34, ALogP 3, HBA 3, HBD 0, PSA 45.06, QED 0.73
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: BLWJOOSHFXGGAS-RRSOKUSVSA-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 = 9134 nM (pChEMBL 5.039999961853027)
Descriptors: MW 3616.17
Compound (SMILES): CCOc1ccccc1CN1CCc2cc(NC(=O)[C@H]3c4ccc(OC)nc4CCN3C(C)=O)ccc21
InChIKey: UEJQTTNTWAHTCC-MUUNZHRXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled-5-((2Z)-2-((1-(difluoroboryl)-3,5-dimethyl-1H-pyrrol-2-yl)-methylene)-2H-pyrrol-5-yl)-N-(2-((3,5-difluoro-4-(trimethylsilyl)-phenyl)amino)-1-(4-(methoxymethyl)phenyl)-2-oxoethyl)-pentanamide from human His-tagged RORgammaT after 120 mins by TR-FRET assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 500.6, ALogP 4.14, HBA 6, HBD 1, PSA 84, QED 0.53
Compound (SMILES): O=C(N[C@H]1CC[C@@H](c2ccccc2)CC1)c1[nH]c(=O)n(Cc2ccccc2)c(=O)c1O
InChIKey: VKIYRHLWKIQIFA-KDURUIRLSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.48, ALogP 2.75, HBA 5, HBD 3, PSA 104.19, QED 0.59
Compound (SMILES): CC(=O)N1CCc2oc(=O)n(C(=O)NCCCCc3ccccc3)c2C1
InChIKey: IDWNECZAZXVXPG-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 357.41, ALogP 1.93, HBA 5, HBD 1, PSA 84.55, QED 0.83
Compound (SMILES): COc1n[nH]c2ncc(-c3cn(-c4c(F)ccc(NS(=O)(=O)c5ccc6ccccc6c5)c4F)nn3)cc12
InChIKey: QDSIBBLWWQMLJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human B-RAF V600E mutant using Ser/Thr3 as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 533.52, ALogP 4.45, HBA 8, HBD 2, PSA 127.68, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(C)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIKey: NDSATCLABPNXCF-LJQANCHMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 1022 residues) using EGFR L858R/T790M substrate peptide incubated for 120 mins by kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 1322 nM (pChEMBL 5.880000114440918)
Descriptors: MW 414.47, ALogP 4.47, HBA 6, HBD 3, PSA 100.28, QED 0.39
Compound (SMILES): O=c1c2ccccc2cnn1Cc1noc(-c2ccc(C3=NCCN3)cc2)n1
InChIKey: RBUGSYPVVROMJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.39, ALogP 1.84, HBA 8, HBD 1, PSA 98.2, QED 0.59
Compound (SMILES): Cc1cc(NCCN(C)C)c2ccccc2n1
InChIKey: XZVPWONUXVMZNE-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 722000 nM (pChEMBL 3.140000104904175)
Descriptors: MW 229.33, ALogP 2.52, HBA 3, HBD 1, PSA 28.16, QED 0.87
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NC[C@H]3CNCCO3)n2)cn1
InChIKey: NJBJRWXJKAMYFV-CQSZACIVSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.44, ALogP 1.55, HBA 8, HBD 2, PSA 88.09, QED 0.7
Compound (SMILES): COC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCS(=O)(=O)C2
InChIKey: ZGDBTTSLIAGNTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.56, ALogP 3.16, HBA 6, HBD 1, PSA 89.54, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)ccc1-c1noc(-c2cc3c(C)ccc(C)c3o2)n1
InChIKey: MUBBIFQEGNXPNA-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 348.36, ALogP 4.77, HBA 5, HBD 1, PSA 89.36, QED 0.57
Compound (SMILES): COc1ccc2c(c1OCc1ccccc1)C[C@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2
InChIKey: GHBCIXGRCZIPNQ-HHHXNRCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibition of human AT1 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 507.59, ALogP 5.44, HBA 4, HBD 1, PSA 76.07, QED 0.34
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cccc(F)c2)cc1
InChIKey: CRZYXFMXOVWMCV-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.64, ALogP 4.61, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): CCN(CC)C1CCN(CC(c2ccccc2)N2CCN(CCOC)CC2)CC1
InChIKey: BWSHIPXBSXIXGQ-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 402.63, ALogP 2.8, HBA 5, HBD 0, PSA 22.19, QED 0.6
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccncc2)C1=O
InChIKey: ZJJJQCGQCRZOBG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): C=CC(=O)N(c1ccc(F)c(C)c1)c1ncnc2cc(OC)c(OCCCN3CCOCC3)cc12
InChIKey: VCDFCELHISCHEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate measured after 20 mins in presence of [gamma33P]ATP by filter-binding assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 480.54, ALogP 4.04, HBA 7, HBD 0, PSA 77.02, QED 0.34
Compound (SMILES): Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(S(C)(=O)=O)ccc2n1C/C(F)=C/CN.Cl
InChIKey: UNOUPEBVIKZZKI-HVHKRRFMSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of recombinant human C-terminal His-tagged LOLX2 (1-774 residues) expressed in mouse myeloma cells using putrescine as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured every 2.5 mins for 30 mins by Amplex-Red oxidation assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 479.6, ALogP 3.08, HBA 6, HBD 1, PSA 102.47, QED 0.56
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(F)cc3)c(=O)n2n1
InChIKey: NNOMKTGTYDPKHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 4.074 nM (pChEMBL 8.390000343322754)
Descriptors: MW 299.31, ALogP 1.61, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CC(=O)Oc1csc2nc(C)n3c4ccccc4nc3c12
InChIKey: XOVQRZQBSYRTTA-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Reversible inhibition of recombinant human Adk-short expressed in Escherichia coli BL21[DE3] assessed as [3H]AMP formation preincubated for 15 mins followed by [3H]adenosine addition measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 297.34, ALogP 3.33, HBA 6, HBD 0, PSA 56.49, QED 0.51
Compound (SMILES): c1cncc(-c2nc(N3CCc4ccccc4C3)c3ccccc3n2)c1
InChIKey: JKPCEULHIROZLA-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Activation of wild type recombinant human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: AC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.41, ALogP 4.25, HBA 4, HBD 0, PSA 41.91, QED 0.55
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(Cl)cc4)cc3F)c2cc1OC
InChIKey: SJJBWHOXJKRPHY-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 30.15 nM (pChEMBL 7.519999980926514)
Descriptors: MW 545.98, ALogP 5.49, HBA 7, HBD 2, PSA 115.85, QED 0.3
Compound (SMILES): C#CCOc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: GUSAFFVHXSQLGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs 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 236.25, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): C=CCCn1cc(-c2cc(C#N)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: CHEXYSJBKQQXIF-UHFFFAOYSA-N
Target: Chromatin remodeling regulator CECR2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXF3
Assay: IC50 Measurements for Inhibitors Using TAF1-BD2 TR-FRET Binding Assay: His/Flag epitope tagged TAF1-BD21504-1635 was cloned, expressed, and purified to homogeneity. TAF1-BD2 binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound 1000 (Example 124) with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate TAF1-BD2 (6 nM final) was combined with biotin-ligand (50 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer AD0110) and SureLight¿ Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 25 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit. Novel compound 1000 and the TAF1-BD2 TR-FRET Binding Assay described above represent additional embodiments of the invention.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.45, ALogP 2.92, HBA 5, HBD 1, PSA 91.12, QED 0.66
Compound (SMILES): O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]ccc3c2)C1=O
InChIKey: FCQXUOXAHALHCG-IBGZPJMESA-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 MnCl2 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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 402.81, ALogP 2.14, HBA 4, HBD 3, PSA 98.32, QED 0.58
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: FGKPKMFROIQBAN-BJDAFJLYSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2926.59
Compound (SMILES): CS(=O)(=O)NC(=O)CCN1c2ccc(Br)cc2C2(CCCCC2)c2cc(Br)ccc21
InChIKey: DFROAICMQCKNIK-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 556.32, ALogP 5.38, HBA 4, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): Nc1ncnn2c(-c3cccnc3)cc(-c3ccnn3C3CCCC3)c12
InChIKey: WIVSXEQBKDDZCJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.41, ALogP 3.35, HBA 7, HBD 1, PSA 86.92, QED 0.62
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5coc(-c6ccccc6)n5)cc4)c12)CCC3
InChIKey: NJEDQNGWFMAVON-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 450.5, ALogP 4.33, HBA 7, HBD 2, PSA 111.86, QED 0.41
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](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(C)C)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: DLCGWBHYQUYYCU-QODRLQJVSA-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2657.07
Compound (SMILES): c1ccc2oc(-c3ccc(CN4CCSCC4)cc3)nc2c1
InChIKey: YKEHSRIAKNJYJF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 310.42, ALogP 4.04, HBA 4, HBD 0, PSA 29.27, QED 0.73
Compound (SMILES): Nc1cccc(Cl)c1Oc1ccc(CNc2cccc(Br)c2)cc1
InChIKey: WITBWJZMDDASJV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured at 6 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.71, ALogP 6.09, HBA 3, HBD 2, PSA 47.28, QED 0.51
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC1CC3C2
InChIKey: TZTFXBATIOCQTO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 296.29, ALogP 3.41, HBA 1, HBD 2, PSA 41.13, QED 0.81
Compound (SMILES): C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: CDALCVPCXOZIAO-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 545.95, ALogP 4.66, HBA 8, HBD 0, PSA 93.18, QED 0.37
Compound (SMILES): CCc1sc2ncnc(O[C@H](C)C(=O)O)c2c1-c1ccc(C(C)C)cc1
InChIKey: RRQUIUQXUVYFAK-GFCCVEGCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 370.47, ALogP 4.9, HBA 5, HBD 1, PSA 72.31, QED 0.67