lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCN(C(=O)c3cccnc3)CC2)ccc1C(=O)O
InChIKey: LSBTVCBMGUFMRA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 2.79, HBA 5, HBD 1, PSA 95.74, QED 0.68
Compound (SMILES): Cc1nnc2n1-c1ccc(-c3ccc(N)nc3)cc1C(Nc1cccc3ccccc13)CC2
InChIKey: XOPXNGCOLGVRQP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human recombinant BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: Ki = 712 nM (pChEMBL 6.150000095367432)
Descriptors: MW 432.53, ALogP 5.47, HBA 6, HBD 2, PSA 81.65, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc(-c3cc(C(=O)NCC4CCNCC4)sc3-c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: LVBHSMGDJXRHMW-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant human GST-tagged p300 HAT domain (1195 to 1673 residues) expressed in Escherichia coli BL21 codon plus cells using Histone H3 peptide (1 to 21) and [3H]acetyl-CoA as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 mins by scintillation counting method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 588.77, ALogP 8.16, HBA 5, HBD 2, PSA 59.59, QED 0.18
Compound (SMILES): NC(=S)c1cccc(-c2cn(CC(CO)CO)c3cc(N)ccc23)c1
InChIKey: MJPQMQMSDSQXKR-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 355.46, ALogP 2.13, HBA 5, HBD 4, PSA 97.43, QED 0.4
Compound (SMILES): CCC1(C#N)CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIKey: XTIVVPGZHVEUPI-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 379.42, ALogP 1.67, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): CC(NC/N=C/c1ccnn1C)c1ccc2ncccc2c1
InChIKey: MGGYMRKDJQCOKG-WOJGMQOQSA-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 = 38.45 nM (pChEMBL 7.420000076293945)
Descriptors: MW 293.37, ALogP 2.7, HBA 5, HBD 1, PSA 55.1, QED 0.74
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCCN3CCNCC3)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: RTSHWXBZADMJEC-JPPVAGQJSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 724.94, ALogP 2.19, HBA 10, HBD 7, PSA 172.85, QED 0.15
Compound (SMILES): CC(C)NC[C@H](O)COc1ccccc1CCCNC(=O)NCCCc1ccccc1
InChIKey: BTWGOXIYLXIMDN-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta2 adrenergic receptor (unknown origin) stably expressed in HEK293 cell membranes assessed as inhibition of isoproterenol-induced cAMP production preincubated for 15 mins followed by isoproterenol addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 427.59, ALogP 3.29, HBA 4, HBD 4, PSA 82.62, QED 0.35
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccc(F)cc5Br)cc4)c12)CCC3
InChIKey: WMWGSEPZXHYVKR-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 480.34, ALogP 4.57, HBA 5, HBD 2, PSA 85.83, QED 0.45
Compound (SMILES): CN1C(=O)c2cc(N3CCOCC3)nc3c(NS(=O)(=O)c4ccc(Cl)cc4)ccc1c23
InChIKey: HHKQSFONEXONKN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 217.1 nM (pChEMBL 6.659999847412109)
Descriptors: MW 458.93, ALogP 3.12, HBA 6, HBD 1, PSA 91.84, QED 0.65
Compound (SMILES): CO[C@@H]1CCN(c2cc(NC(=O)N3CCCc4cc(CN5C(=O)OC[C@@H]5C)c(C=O)nc43)ncc2C#N)C1
InChIKey: WJCISDOCMRAHDC-OXJNMPFZSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 519.56, ALogP 2.71, HBA 9, HBD 1, PSA 140.99, QED 0.57
Compound (SMILES): CCc1cccc(N2CCN(C/C=C/CNC(=O)c3nc(C)c[nH]3)CC2)c1Cl
InChIKey: PECVDLVWKCIEGG-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2L receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 401.94, ALogP 3.04, HBA 4, HBD 2, PSA 64.26, QED 0.7
Compound (SMILES): Cc1cc(C)c2c(=O)c(/C=N/NC(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)coc2c1
InChIKey: FNFMELCWYIEIOC-KKMKTNMSSA-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 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.49, ALogP 4.28, HBA 6, HBD 2, PSA 113.9, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc1Cl
InChIKey: IFRKEBKVBQOACR-HSZRJFAPSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 using L-tryptophan as substrate incubated under dark conditions measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.92, ALogP 4.75, HBA 4, HBD 2, PSA 75.27, QED 0.57
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCCC3)cccc12
InChIKey: SKVGRIIJDCZLIA-MHZLTWQESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 549.74, ALogP 5.55, HBA 4, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): Cc1ccc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)cc1
InChIKey: QQEHYBZQIWAHGI-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 421.57, ALogP 3.42, HBA 6, HBD 1, PSA 94.3, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@@H](C)CN(C)CCCCCOC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
InChIKey: PEXRYIBGQGPMNA-GNNUASRNSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MDCK-MDR1 cells assessed as increase in calcein-AM accumulation incubated for 30 mins by calcein-AM dye based fluorescence assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 603.71, ALogP 4.89, HBA 11, HBD 0, PSA 111.22, QED 0.12
Compound (SMILES): O=C(Nc1cccnc1)c1ccccc1OCc1cccc(Cl)c1
InChIKey: LYYMFSMGRLZUTB-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) over-expressed in H5 insect cell lysate using C6-NBD-Ceramide and DMPC as substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by TLC or HPLC method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 338.79, ALogP 4.57, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C2/SC(=S)N(CC(=O)c3ccccc3)C2=O)cc1
InChIKey: LHVKAQUWTARPFN-LDADJPATSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of recombinant Mycobacterium tuberculosis InhA expressed in Escherichia coli Rosette(DE3) pLysS using trans-2-decenoyl-N-acetylcysteamine as substrate by spectrophotometric method
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 382.51, ALogP 3.84, HBA 5, HBD 0, PSA 40.62, QED 0.45
Compound (SMILES): CCn1nnc2c(Br)cccc21
InChIKey: RZYFLLQRMUEMRN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGluR2 expressed in human Chem1 cells assessed as increase in glutamate-induced intracellular calcium influx preincubated for 30 mins followed by glutamate addition by calcium-5 dye based fluorometric assay
Measurement: EC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 226.08, ALogP 2.21, HBA 3, HBD 0, PSA 30.71, QED 0.75
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCc1ccc(F)cc1)C(=O)O
InChIKey: UDZCPWRHLAMROA-KGENOOAVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 569.55, ALogP 7.83, HBA 5, HBD 1, PSA 77.88, QED 0.15
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CN(C(=O)OC(C)(C)C)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KWNWRIVERQRMKC-CZUORRHYSA-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 439.48, ALogP 1.21, HBA 8, HBD 1, PSA 117.83, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1cc(CC2CO2)ccc1Cl
InChIKey: ULUOHQRKAYGQMH-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.76, ALogP 1.53, HBA 3, HBD 0, PSA 49.91, QED 0.78
Compound (SMILES): O=C(NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2[nH]cnc2c1
InChIKey: BAMPUGLMRWRCBU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 440.38, ALogP 3.62, HBA 4, HBD 4, PSA 107.11, QED 0.22
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)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUIKMNQYVGBCQT-JLFWCYGASA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 2812.38
Compound (SMILES): Cc1nn(CC2CC2)nc1-c1ncnc2[nH]ccc12
InChIKey: LOHDDGKYDGJSDH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate measured after 40 mins in presence of ATP by scintillation counting method
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 254.3, ALogP 1.93, HBA 5, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): COCCN1CCN(C(=O)[C@H]2CC[C@@H](c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5F)nc(C)nc4cc3OC)CC2)CC1
InChIKey: QFJMMHZAJDLSLP-FCEUIQTBSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 646.73, ALogP 5.92, HBA 8, HBD 2, PSA 105.84, QED 0.22
Compound (SMILES): COc1c(-c2ccncc2)cc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
InChIKey: OHQYMOYKHHFNOX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from human recombinant full length N-terminal his-tagged FABP4 expressed in Escherichia coli BL21 (DE3) incubated for 3 mins by fluorescence based assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 452.46, ALogP 4.55, HBA 5, HBD 2, PSA 105.59, QED 0.44
Compound (SMILES): COC(C)C(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: MYSCOGZPNWMLJD-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 489.57, ALogP 3.54, HBA 7, HBD 1, PSA 79.82, QED 0.64
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](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: FUWCPOROZIOYQR-STDVZEBOSA-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 1844.07
Compound (SMILES): COc1ccc(-c2c(CO)n(C)c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: TXAPOMGOECEVDT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 441.53, ALogP 4.83, HBA 6, HBD 1, PSA 68.76, QED 0.48
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCCC5(CCCNC5)C4)cc3)sc2n1
InChIKey: CJRBGLHFNGAPLC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 463.65, ALogP 4.13, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C#CC3CC3)n([C@H]3CCCNC3)c2n1
InChIKey: MPFTYTXJRHGYBP-NSHDSACASA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser-112 residue by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 377.28, ALogP 3.13, HBA 4, HBD 2, PSA 72.94, QED 0.79
Compound (SMILES): Nc1nc(-c2cccc(CC(=O)O)c2)c2nc[nH]c2n1
InChIKey: XIKUCJUOFVMZHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Binding affinity to full-length human CDK2 expressed in Escherichia coli BL21 (DE3) pLysS cells by isothermal titration calorimetry
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 269.26, ALogP 1.23, HBA 5, HBD 3, PSA 117.78, QED 0.66
Compound (SMILES): COC(C)(C)COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: ZXRZPHQPCKNEEI-QGZVFWFLSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 535.06, ALogP 4.37, HBA 7, HBD 1, PSA 103.7, QED 0.41
Compound (SMILES): CC(=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(=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](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: JBWLSSXSEVZIIK-GLYQEPKOSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1807.09
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GSWQHFNFBCIRPU-KUBAVDMBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus infected Sf9 cells using N-(6-methoxypyridin-3-yl)octanamide as substrate measured for 15 mins by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 551.67, ALogP 7.87, HBA 4, HBD 1, PSA 72.47, QED 0.2
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)NO
InChIKey: VVBYZNHFRPQXOQ-LZCJLJQNSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 265.18, ALogP 0.42, HBA 7, HBD 4, PSA 156.72, QED 0.15
Compound (SMILES): Cc1ccccc1NC(=O)CSCn1[nH]nc2c(=O)nc(Cc3ccc(F)cc3)nc1-2
InChIKey: XIGPSUPPWIULRT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 2.83, HBA 7, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCN(c5ncnc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: DZLQVDPQSVZKGF-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 537.02, ALogP 3.02, HBA 11, HBD 0, PSA 93.38, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: FFPRVNMTGHCFHI-WKIBDEHUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 971.09, ALogP -2, HBA 14, HBD 13, PSA 398.19, QED 0.02
Compound (SMILES): O=C(NO)c1ccc(Cn2c(=O)n(CCc3cccc(C(F)(F)F)c3)c(=O)c3ccccc32)cc1
InChIKey: IVOKPEDWUKQUED-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 483.45, ALogP 3.59, HBA 6, HBD 2, PSA 93.33, QED 0.32
Compound (SMILES): COc1ccc2c3ccnc(C)c3n(CCC(N)=O)c2c1
InChIKey: IJSTUVJJKWXDAO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by FRET-based Lantha-screen Eu kinase binding assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 283.33, ALogP 2.38, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): C[C@@H](CN)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1
InChIKey: UIJGVIBPEJDERU-LBPRGKRZSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 378.86, ALogP 4.77, HBA 3, HBD 3, PSA 79.11, QED 0.45
Compound (SMILES): CCCN(C)c1cc2c(N3CCC(c4ccccc4OC)CC3)nc(C3CC3)nc2cc1C
InChIKey: KSHXVUSDZMOQHM-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.62, ALogP 6.05, HBA 5, HBD 0, PSA 41.49, QED 0.44
Compound (SMILES): CCCCCCCCN(Cc1ccccc1)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: YUXAAGUHWJFEGN-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.71, ALogP 6.28, HBA 5, HBD 2, PSA 78.09, QED 0.19
Compound (SMILES): O=C1NC(=O)/C(=C/c2cnccn2)S1
InChIKey: BJNWVNOGIZUTLR-UTCJRWHESA-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 207.21, ALogP 0.8, HBA 5, HBD 1, PSA 71.95, QED 0.69
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)ccc1C(=O)O
InChIKey: JZDRFCOMVMJHTD-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 447.49, ALogP 3.45, HBA 5, HBD 2, PSA 103.08, QED 0.62
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](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: XAWUTVRAZRKULM-JXKGHAPRSA-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 = 848 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1808.12
Compound (SMILES): CSc1nnc(CO)n1-c1ccc(Cl)cc1Cl
InChIKey: SLJNFNZLYXHRAH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 290.18, ALogP 2.79, HBA 5, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): COc1cc(-c2cc(-c3ccccc3)cnc2N)ccc1O
InChIKey: BPTPITAWDIFDKO-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 = 1477 nM (pChEMBL 5.829999923706055)
Descriptors: MW 292.34, ALogP 3.71, HBA 4, HBD 2, PSA 68.37, QED 0.77
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(-c4cccc(NC(=O)c5ccc(Cl)cc5)c4)sc3C(N)=O)cc2)CC1
InChIKey: ARDUZDTXVHZCGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length N-terminal His tagged BTK expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate measured after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 547.08, ALogP 5.31, HBA 7, HBD 3, PSA 103.59, QED 0.29
Compound (SMILES): O=C1C(=C(Br)Br)c2ccccc2-c2ccccc21
InChIKey: LJKBEYZAVCAINB-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.04, ALogP 5.01, HBA 1, HBD 0, PSA 17.07, QED 0.6
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cccc(Cl)c5)cc4)c12)CCC3
InChIKey: JTQFKTQPNVVZSM-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 417.9, ALogP 4.33, HBA 5, HBD 2, PSA 85.83, QED 0.52
Compound (SMILES): C#CCN1CCC(/C=C/c2ccc(OC)cc2)CC1
InChIKey: MAWAORPKFXWXCN-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 68.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 255.36, ALogP 3.05, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C
InChIKey: ZKMNUMMKYBVTFN-OAHLLOKOSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 274.41, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): C[C@@H]1CCCCn2ncc(-c3nc(Nc4ccc(N5CC6(CN(CCF)C6)C5)cn4)ncc3F)c21
InChIKey: JNCZJPCSDVTXED-QGZVFWFLSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full length GST-tagged CDK4 (1 to 303(end) amino acids)/Cyclin D3 (1 to 292(end) amino acids) expressed in baculovirus expression system assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 480.57, ALogP 4, HBA 8, HBD 1, PSA 75, QED 0.57
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(CCCO)c3n2)CC1
InChIKey: BHFNWJFWQLYFSY-XUTJKUGGSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 480.62, ALogP 2.47, HBA 10, HBD 4, PSA 126.38, QED 0.37
Compound (SMILES): C[C@@](Cc1ccccc1)(NC(=O)OCc1ccccc1)C(=O)NCC(=O)CF
InChIKey: RKDJXWHGULONGI-NRFANRHFSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using His-GATE-16-GST as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc2[nH]ccc2c1
InChIKey: ZHMNWIHCUAROFM-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 280.33, ALogP 3.49, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): Cc1cc(=O)c(O)cn1-c1cccc(Oc2ccccc2)c1
InChIKey: WZCAAQQAJVIJDV-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 293.32, ALogP 3.64, HBA 4, HBD 1, PSA 51.46, QED 0.8
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)Cc3ccccc3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2
InChIKey: QSJHRBXNDXPTNP-LZIQLZFJSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin from human SSTR2 expressed in CHO-K1 cell membranes after 240 mins
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 1773.58
Compound (SMILES): C[C@H]1OC(=O)[C@@H](C2CCCCC2)OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@H]1NC(=O)c1ncccc1O
InChIKey: KHCXBPOTFRXEPP-GVNGQEQWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of bacterial InhA harboring S94A mutant using 2-trans-octenoyl-CoA or 2-trans-dodecenoyl-CoA as substrate
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 568.63, ALogP 1.44, HBA 10, HBD 4, PSA 177.04, QED 0.39
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@H]5NCC[C@H]54)cc3)sc2n1.Cl
InChIKey: IGUCPBZHASWPSR-STYNFMPRSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 421.57, ALogP 3.1, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): O=C(O)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1
InChIKey: QZRQQAJDHIPRHE-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 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 351.38, ALogP 4.72, HBA 3, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1c2cc(C2=CCCOC2)nc1F
InChIKey: JAZOCUNZCUBRJX-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of recombinant CatD (unknown origin) expressed in CHO cells using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 448.43, ALogP 3.92, HBA 7, HBD 1, PSA 91.85, QED 0.6
Compound (SMILES): CC(C)c1ccccc1-c1cnc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: JMVBHIAGQKWGSI-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 477.99, ALogP 4.51, HBA 6, HBD 1, PSA 77.12, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccc(F)cc2)cc2c(C3CCS(=O)(=O)CC3)c[nH]c12
InChIKey: CKNZVFDNPYSVSS-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 386.45, ALogP 3.37, HBA 3, HBD 2, PSA 93.02, QED 0.72
Compound (SMILES): O=C(O)c1cccc([C@@H]2C[C@H](NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)C[C@H](c3ccccc3)O2)c1
InChIKey: OOMFMAUDWWBORL-JRFVFWCSSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells incubated for 18 to 24 hrs by CSE-HRP assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 521.52, ALogP 5.52, HBA 5, HBD 2, PSA 94.09, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)NC(=O)NCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: JJCUWNNRXLJESQ-HTIJBOQQSA-N
Target: Neurotensin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95665
Assay: Displacement of [3H] UR-MK300 from human neurotensin receptor 2 in HEK293 cells homogenate incubated in dark after 30 mins by liquid scintillation counter analysis
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1396.81
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)O[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)/C=C/C(=O)N1C(=O)C=C(OC)[C@@H]1Cc1ccccc1)N(C)C
InChIKey: DCWZLGBGEUHXOE-UJFKDBHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using fluorogenic substrate cbz-FR-AMC monitored for 90 to 120 mins by spectrophotometry
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 668.88, ALogP 4.02, HBA 8, HBD 2, PSA 134.35, QED 0.18
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ncccc2F)nc2ccc(CCCO)cc21
InChIKey: YKAOZIQXWTWXPJ-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 423.46, ALogP 3.94, HBA 5, HBD 2, PSA 71.17, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)N1CCC2(CC1)OCCS2
InChIKey: AKDOWGDOSDCWBY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor assessed as inhibition of acetylcholine-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.4, ALogP 2.21, HBA 4, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CCSC)C(=O)O)c3ccccc23)cc1
InChIKey: BKAZAPIUGIFMFZ-NRFANRHFSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.58, ALogP 4.27, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cccs3)ccnc2c1O
InChIKey: XPLAFVDOIZNULQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 284.34, ALogP 3.63, HBA 4, HBD 2, PSA 62.22, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(OCc2ccsc2)cc1
InChIKey: UAJAFTNTZMVJLS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant N-terminal domain of MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 582.12, ALogP 6.25, HBA 6, HBD 2, PSA 100.73, QED 0.16
Compound (SMILES): COc1ccccc1/C=C/C1=NN(c2ccccc2)C(=O)CC1
InChIKey: FESVWZMXGAMHSD-VAWYXSNFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 306.37, ALogP 3.89, HBA 3, HBD 0, PSA 41.9, QED 0.86
Compound (SMILES): COc1cccc(Oc2cc(/C=C3\SC(=O)N(C)C3=O)c(Br)cc2O)c1N
InChIKey: FYCTVRANEFGXRL-CHHVJCJISA-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 451.3, ALogP 4.2, HBA 7, HBD 2, PSA 102.09, QED 0.53
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cc(F)cc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: FRVOCFJDZQHLPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 466.5, ALogP 2.81, HBA 9, HBD 2, PSA 92.5, QED 0.47
Compound (SMILES): Oc1ccc(/C(=N/NC(=S)Nc2cccc(Br)c2)c2ccccc2)cc1
InChIKey: GQMDOLVRXYKGGL-FCDQGJHFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 426.34, ALogP 4.89, HBA 3, HBD 3, PSA 56.65, QED 0.32
Compound (SMILES): CC1(C)NC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21
InChIKey: UXUOPEZBIADVDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 1 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 449.54, ALogP 2.81, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JZQLXDVEZSBYDH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 485.5, ALogP 0.8, HBA 8, HBD 1, PSA 125.67, QED 0.46
Compound (SMILES): CCc1nc(Nc2ccc(C(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: KTXUGBASHFHWES-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 353.81, ALogP 3.6, HBA 5, HBD 2, PSA 93.79, QED 0.73
Compound (SMILES): Cc1cccc(Nc2nc(NC3CCCCC3N)cc3cc[nH]c(=O)c23)c1
InChIKey: VGCGSJJJHOPEEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fer (SINGLE PROTEIN), Homo sapiens
UniProt: P16591
Assay: Inhibition of recombinant N-terminal His-tagged human FER (SH2 domain to C-terminal) expressed in Escherichia coli assessed as decrease in FL-Peptide22 substrate phosphorylation incubated for 90 mins
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 363.47, ALogP 3.66, HBA 5, HBD 4, PSA 95.83, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCNCC3)c3cc(N)ccc23)c1
InChIKey: PIZLCGRSHOKDIS-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 350.49, ALogP 3.45, HBA 4, HBD 3, PSA 69, QED 0.5
Compound (SMILES): O=C(NCc1ccc[nH]c1=O)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: YWAAEWMMJTYEGK-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 1046 nM (pChEMBL 5.980000019073486)
Descriptors: MW 408.49, ALogP 1.97, HBA 6, HBD 4, PSA 115.56, QED 0.33