lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1C1CC1)[C@@H]1CCCNC1
InChIKey: BSSJBOKEKYRRLF-OAQYLSRUSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA analysis
Measurement: IC50 = 7740 nM (pChEMBL 5.110000133514404)
Descriptors: MW 438.54, ALogP 4.07, HBA 6, HBD 1, PSA 75.42, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCCc4ccccc43)cc2)[C@H]1NC(C)=O
InChIKey: HQJUDBVLMAVLBV-WIIGKZCBSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 505.66, ALogP 4.72, HBA 5, HBD 3, PSA 90.9, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(CC5CCNCC5)c(OC(F)(F)F)c4)c(F)c3)c2cc1OC
InChIKey: XAGRAPGLHXKXDG-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: Inhibition of plasmodium falciparum PK6 incubated for 2 hrs by luciferin-based luminescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 614.6, ALogP 7.27, HBA 7, HBD 3, PSA 102.97, QED 0.17
Compound (SMILES): C=CCn1cccc1CC1C(=O)N(c2c(Cl)cccc2Cl)c2ccccc21
InChIKey: REOGJIPYECIRJK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX (unknown orgin) using arachidonic acid as substrate incubated for 10 mins by colorimetric assay
Measurement: IC50 = 1770 nM (pChEMBL 5.75)
Descriptors: MW 397.31, ALogP 5.99, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): CCOC(=O)c1nc(NCc2ccccc2)c2c(CC)noc2n1
InChIKey: CUPAXDCTSIZHAN-UHFFFAOYSA-N
Target: Solute carrier family 26 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXS9
Assay: Inhibition of SLC26A6 (unknown origin) expressed in rat FRT cells coexpressing YFP halide-sensing protein assessed as iodide-chloride exchange incubated for 2 sec by fluorescence quenching analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.36, ALogP 2.97, HBA 7, HBD 1, PSA 90.14, QED 0.7
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC[Se][Se]CCN1C(=O)c2ccccc2C1=O
InChIKey: IMZXETXDVAKDSY-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Negative allosteric modulator activity at human wildtype KGA incubated for 5 hrs in presence of GDH and NADP by EZMTT assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 506.28
Compound (SMILES): CCn1nnnc1C(c1ccccc1F)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: FVOPSAIVAHZWCD-UHFFFAOYSA-N
Target: Mucolipin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IZK6
Assay: Agonist activity at human TRPML1 expressed in HEK293 cells incubated for 1 hr by FLIPR assay
Measurement: EC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 400.89, ALogP 3.4, HBA 6, HBD 0, PSA 50.08, QED 0.66
Compound (SMILES): CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CC(O)C5)cc4s3)C2)nc1
InChIKey: NBDKOHGWWKXHTQ-KBPBESRZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Surface Plasmon Resonance (SPR) Assay: Surface plasmon resonance data was collected on a Biacore T200 or 3000 system (GE Healthcare) at 25° C. Streptavidin was immobilized on a CMS (GE Healthcare) or CMD500d sensor chip (XanTec Bioanalytics) using standard amine-coupling chemistry at 25° C. with HBS-N (10 mM HEPES, 0.15 M NaCl, pH 7.4) as the running buffer. Briefly, the carboxymethyl dextran surface was activated with a 12 min injection of a 1:1 ratio of 0.4 M 1-ethyl-3-(3-dimethylaminopropyl) carbodiimide hydrochloride (EDC)/0.1 M N-hydroxy succinimide (NHS) at a flow rate of 10 μL/min. For capture of streptavidin, protein was diluted to 0.2 mg/mL in 10 mM sodium acetate (pH 4.5) and captured by injecting 100 μL onto the activated chip surface. Residual activated groups were blocked with a 7 min injection of 1 M ethanolamine (pH 8.5). Avi-tagged PCSK9 protein was captured on the streptavidin surface by injection of 150 μL of protein diluted to 16 μg/mL in HBS-N, 0.05% tween-20, 0.1 mM CaCl2. Typical surface densities obtained were 8000-10000 RU. SPR binding data were obtained using an appropriate dilution series of each compound at a flow rate of 30 μL/ min, with a capture time of 100 s and dissociation times of 300 s. Running buffer for compound binding studies was HBS-N, 0.05% tween-20, 0.1 mM CaCl2, 4% DMSO. Data were corrected for DMSO excluded volume effects. All data were double-referenced for blank injections and reference surface using standard processing procedures and data processing and kinetic fitting were performed using Scrubber software, version 2.0c (BioLogic Software).
Measurement: Kd < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 456.6, ALogP 3.07, HBA 9, HBD 3, PSA 103.27, QED 0.49
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(F)cc1
InChIKey: SXIVCVGTXXFVMO-SUQUQSPJSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat kidney ALR1 using D-glucuronate by measuring NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 358.42, ALogP 3.77, HBA 5, HBD 1, PSA 52.9, QED 0.52
Compound (SMILES): CN(C)C1CCN(c2nc3ccccc3c3c2ccn3Cc2cccc(Cl)c2)C1.Cl
InChIKey: NEHFUXPKCCFZIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT-6 receptor expressed in HEK293 cell membranes assessed as inhibition constant measured after 1 hr by microplate reader analysis
Measurement: Ki = 1339 nM (pChEMBL 5.869999885559082)
Descriptors: MW 404.95, ALogP 5.03, HBA 4, HBD 0, PSA 24.3, QED 0.48
Compound (SMILES): CCCN1CCN(c2ccc3c(c2)[C@H]2C[C@@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: FFCRKESJGXTNRJ-SQJMNOBHSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 419.57, ALogP 4.79, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CN(Cc1ccccc1)c1cc(NCC(=O)NO)nc(-c2ccccn2)n1
InChIKey: XSTQXSPLZKLLRW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 2.09, HBA 7, HBD 3, PSA 103.27, QED 0.44
Compound (SMILES): C[C@@](O)(C(=O)NC12CC(NC3=C(Cl)C(=O)c4cccnc4C3=O)(C1)C2)C(F)(F)F
InChIKey: WKHWLIIGJCKEDM-KLAILNCOSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Inhibition of recombinant human NSD2 (941 to 1240 residues) using SAM as substrate incubated for 3 hrs by AlphaLISA assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 429.78, ALogP 1.61, HBA 6, HBD 3, PSA 108.39, QED 0.67
Compound (SMILES): O=C(O)c1ccc(Nc2nc(Oc3c(Cl)cccc3Cl)nc(C3CCCCC3)n2)cc1
InChIKey: NWBOWTVTAZBQEQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammat ligand binding domain (unknown origin) assessed as inhibition of biotinylated SRC1/SA-APC recruitment incubated for 1 hr by dual FRET assay
Measurement: IC50 = 596.1 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.33, ALogP 6.46, HBA 6, HBD 2, PSA 97.23, QED 0.44
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(-c2ccc3c(c2)C(=O)N(C)C3)cc1)N1Cc2ccccc2C1=O)C(=O)O
InChIKey: UIQDZSQRRRRERP-GKVSMKOHSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 497.55, ALogP 3.1, HBA 4, HBD 2, PSA 107.02, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)/C=C/CN1CCCCC1
InChIKey: YGLZMKQGBSVVAE-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of C-terminal his6-tagged mouse EGFR by TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 470.93, ALogP 5.12, HBA 7, HBD 1, PSA 76.58, QED 0.29
Compound (SMILES): C[C@H](c1ccc(C(=O)Nc2ccccc2N)cc1)n1nc(-c2ccc(CN(C)C)cc2)ccc1=O
InChIKey: WGEQYYHQBHIVKV-LJQANCHMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 467.57, ALogP 4.42, HBA 6, HBD 2, PSA 93.25, QED 0.39
Compound (SMILES): CC[C@H]1[C@@H](O)[C@H]2[C@@H]3CC[C@H]([C@H](C)CCC(=O)NCCS(=O)(=O)[O-])[C@H]3[C@H](C)C[C@@H]2[C@@]2(C)CC[C@@H](O)C[C@@H]12.[Na+]
InChIKey: IYENJNLJCSMGML-ZDNCXPDOSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 30 mins by SEAP reporter gene based assay
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 527.77, ALogP 3.89, HBA 5, HBD 4, PSA 123.93, QED 0.36
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cc(-c3nc4ccccc4[nH]3)[nH]n2)cc1
InChIKey: FAFVABWGWQZFBG-UHFFFAOYSA-N
Target: Forkhead box protein O1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12778
Assay: Inhibition of human FOXO1 expressed in HEK293 cells by Dual-Glo luciferase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.42, ALogP 3.27, HBA 4, HBD 3, PSA 89.7, QED 0.51
Compound (SMILES): Cc1cccn2cc(C(=O)NC3c4ccccc4CCc4cc(OCC(N)=O)ccc43)nc12
InChIKey: VTOUFNBZKWLGSI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 440.5, ALogP 3.12, HBA 5, HBD 2, PSA 98.72, QED 0.5
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnc6n5CCOC6)cc4n3)cc2)CC1
InChIKey: RRXZQJKNIBVPKX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 440.55, ALogP 4.58, HBA 7, HBD 1, PSA 68.1, QED 0.5
Compound (SMILES): Cc1nc2ccc(/C=C/c3ccccc3)cc2c(=O)[nH]1
InChIKey: GOEWJNCKGHAPKO-BQYQJAHWSA-N
Target: Inositol hexakisphosphate kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92551
Assay: Inhibition of IP6K1 (unknown origin) incubated for 30 min in presence of ATP by ADPGlo reagent based assay
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 262.31, ALogP 3.4, HBA 2, HBD 1, PSA 45.75, QED 0.72
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N(C)C(=O)CCCCCCCCCOc2ccc3c(-c4ccc(C(=O)O)c(C5CCCC5)c4)ncnc3c2)C(C)(C)C)cc1
InChIKey: MWTBFYVHISYYKP-QZUXPVMFSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Induction of ePL tagged degradation of CaMKK2 (unknown origin) expressed in HEK292T cells incubated for 24 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 931.21, ALogP 9.74, HBA 10, HBD 3, PSA 175.15, QED 0.06
Compound (SMILES): O=C(NCc1cn2cc(CN3CC4CCC3CC4)ccc2n1)c1cc(=O)n2ccccc2n1
InChIKey: MHSKYBHGKJSYDL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.52, ALogP 2.65, HBA 7, HBD 1, PSA 84.01, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)CC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: NSAPQHIHCHMAMY-INIZCTEOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagges SARS-CoV-2 PLpro Wuhan (1524 to 1883 residues) expressed in Escherichia coli BL21(DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by fluorescence based assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 547.43, ALogP 3.85, HBA 8, HBD 2, PSA 137.1, QED 0.33
Compound (SMILES): O=c1[nH]c(=O)n(COCc2ccccc2)c(Sc2cc(F)ccc2F)c1C1CC1
InChIKey: FAPXJUPETHRJJI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase assessed as inhibition of biotin deoxyuridine triphosphate incorporation into protein
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.45, ALogP 4.02, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc6c(c5)CNC6=O)c4)C3)c2)CC1
InChIKey: JWOPGYYTHQYNKL-QHCPKHFHSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknown origin) expressed in Rosetta2 BL21 (DE3) pLysS competent cells by TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 538.65, ALogP 3.23, HBA 6, HBD 2, PSA 97.88, QED 0.52
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCCCCC(=O)Nc1cccc(Nc2cc(-c3c[nH]c4ccccc34)ncn2)c1
InChIKey: CGRATIGBUINAEP-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TBX8
Assay: Binding affinity to full length wild type human PI5P4Kgamma assessed as dissociation constant by KINOMEscan KdELECT assay
Measurement: Kd = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 770.85, ALogP 5.63, HBA 10, HBD 5, PSA 204.58, QED 0.06
Compound (SMILES): CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3NC(C)=O)nc3[nH]ncc23)c1
InChIKey: LURYFMNWHFCZBO-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of Mps1 (unknown origin) pretreated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 634.75, ALogP 4.89, HBA 9, HBD 4, PSA 153.17, QED 0.18
Compound (SMILES): C[n+]1ccnc(Cl)c1
InChIKey: CNKAQRKQLVLFRP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 129.57, ALogP 0.56, HBA 1, HBD 0, PSA 16.77, QED 0.47
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc3nc[nH]c3c2)s1
InChIKey: PCYDQWWTGMIPDC-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.41, ALogP 3.05, HBA 7, HBD 2, PSA 105.68, QED 0.57
Compound (SMILES): N#Cc1ccc(COc2ccc(F)c(N3CCC4(CC3)C[C@@H]4c3nc4ccc(C(=O)O)cc4n3C[C@@H]3CCO3)n2)c(F)c1
InChIKey: APTRXNBZDXUVIA-XZOQPEGZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP1 from GLP-1 receptor (unknown origin) expressed in CHO cells membrane pre-incubated for 10 mins followed by [125I]-GLP1 addition and measured after 180 mins by microbeta scintillation counting method
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 585.61, ALogP 5.42, HBA 8, HBD 1, PSA 113.5, QED 0.29
Compound (SMILES): CC1CCN(CCCOc2ccc(-c3ccccc3)cc2)CC1
InChIKey: PMWOCSOVHUPHIX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane assessed as inhibition constant by liquid scintillation counter analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 309.45, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)N[C@@H]2CCN(c3ccc(C(F)(F)F)cn3)C2)c1
InChIKey: HNXQPQLHQMZIIO-CYBMUJFWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 198.6 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.42, ALogP 2.15, HBA 5, HBD 3, PSA 117.42, QED 0.69
Compound (SMILES): CCCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc3cc(-c4ccc(CN5CCOCC5)cn4)sc23)c(F)c1
InChIKey: UMHMQPCFDIRLOV-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of N-terminal GST-tagged human recombinant RON (979 to 1400(end) residues) expressed in Sf21 cells incubated for 20 mins followed by ATP addition measured after 60 mins by TR-FRET based LanthaScreen kinase assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 709.78, ALogP 7.45, HBA 10, HBD 1, PSA 107.81, QED 0.15
Compound (SMILES): O=C(CN1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)Nc1ccc([As]2SCCS2)cc1
InChIKey: SHJIQFGWCILYIF-HXUWFJFHSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Mus musculus
UniProt: Q14AX6
Assay: Inhibition of CDK12 in mouse OV2944-HM-1 cells by Westernblot analysis
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 627.07
Compound (SMILES): CN(C)C(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1cccc(Br)c1
InChIKey: JSHUPKBNWQSVSK-WNCULLNHSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to STAT6 SH2 domain (unknown origin) assessed as inhibition constant by FP assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 771.62, ALogP 5.54, HBA 6, HBD 3, PSA 147.56, QED 0.23
Compound (SMILES): Fc1cc(F)cc(CNc2cnc3[nH]cc(-c4cc5ccccc5s4)c3c2)c1
InChIKey: HVEXZFLZXSUWCB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human 130-end recombinant CLK1 assessed as remaining activity using ERMRPRKRQGSVR as substrate by [gamma-32P]ATP binding based scintillation counting based analysis
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 391.45, ALogP 6.33, HBA 3, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): C[C@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccnc(N)c4)cc3c21
InChIKey: PNUCNIQUTLBYRJ-CQSZACIVSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 366.43, ALogP 4.23, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): NCCS(=O)(=O)NC[C@H]1O[C@@H](n2c(C#CCN(CC(=O)O)C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)nc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: SKWARGWQQAOVGT-GMIOVBLFSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibition of Listeria monocytogenes NADK1 expressed in Escherichia coli assessed as inhibition constant measured every 32 secs for 32 mins by fluorescence based analysis
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 733.72, ALogP -5.31, HBA 21, HBD 9, PSA 351.35, QED 0.06
Compound (SMILES): C=C1Oc2c(ccc3cc(C)ncc23)C1=O
InChIKey: FLTVTRFDXDZEFW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P05113
Assay: Inhibition of IL-5 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 211.22, ALogP 2.63, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): CC[P@](C)(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2n1
InChIKey: AQDAIQDESQQKQL-YTTGMZPUSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human HEK-Blue hTLR7 cells assessed as activation of NF-kappaB incubated for 20 hrs by SEAP reporter gene based quanti-blue reagent spectrophotometric analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.52, ALogP -0.14, HBA 10, HBD 2, PSA 160.17, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(Oc2ccccc2)cc1)c1ccc(OCCCOc2ccc(C(=O)/C=C/c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIKey: DANGHKSZYNVIIL-RVSCTIAXSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Inhibition of soybean LOX-1 using linoleic acid as substrate
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 672.78, ALogP 10.91, HBA 6, HBD 0, PSA 71.06, QED 0.06
Compound (SMILES): CCCCCCCNC(=O)Oc1ccc2c(c1)N(Cc1ccc3ccccc3c1)/C(=C/C(C)=O)S2
InChIKey: DGBGQZCUFLNGJB-QRQIAZFYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured every min for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 488.65, ALogP 7.44, HBA 5, HBD 1, PSA 58.64, QED 0.24
Compound (SMILES): Cc1c(C(=O)Nc2c(C)n(C)n(-c3ccccc3F)c2=O)noc1-c1ccc(Cl)cc1Cl
InChIKey: BHATUIDLPOPYQD-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) assessed as self-ubiquitination by TR-FRET/biochemical assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 475.31, ALogP 5.15, HBA 6, HBD 1, PSA 82.06, QED 0.44
Compound (SMILES): CCOc1cccc2cc(CN(C)CCCCOc3ccc4c(c3)NC(=O)CC4)oc12
InChIKey: BJMNBNCGYUOWKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from Dopamine D2 receptor (unknown origin) expressed in HEK293T cell membrane incubated for 2 hrs by radioligand competitive binding based MicroBeta TriLux reader method
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.53, ALogP 5.01, HBA 5, HBD 1, PSA 63.94, QED 0.47
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(Cl)c[nH]c12
InChIKey: JILIBLGKHJOIJX-CLBAZBJRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 520.03, ALogP 3.89, HBA 5, HBD 4, PSA 97.82, QED 0.42
Compound (SMILES): Oc1ccc(B[P+](C2CC2)(C2CC2)C2CC2)cc1
InChIKey: CUAZAYVTKODECV-UHFFFAOYSA-O
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha expressed in HEK293 cells assessed as increase in beta-galactosidase activity incubated for 24 hrs by luciferase based microplate reader assay
Measurement: EC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 259.12
Compound (SMILES): O=C(NC(CCO)c1ccc(Cl)cc1)c1ccc(CN2CCCC2=O)cc1
InChIKey: DVNQTUSSBIWRQR-UHFFFAOYSA-N
Target: WD repeat-containing protein 91 (SINGLE PROTEIN), Homo sapiens
UniProt: A4D1P6
Assay: Binding affinity to C-terminal His6-tagged truncated WDR91 (unknown origin) (P392 to A747 residues) expressed in baculovirus-infected Sf9 cells assessed as dissociation constant incubated for 72 to 96 hrs by SPR analysis
Measurement: Kd = 99000 nM (pChEMBL 4)
Descriptors: MW 386.88, ALogP 3.32, HBA 3, HBD 2, PSA 69.64, QED 0.77
Compound (SMILES): C[C@H]1CCN1c1nc(N2CC[C@H](CCC(=O)O)C2)cc(C(F)(F)F)n1
InChIKey: ZMGFKVCGUJTOML-QWRGUYRKSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of N-terminal his tagged human recombinant KHK-C expressed in Escherichia coli incubated for 60 mins in presence of ATP by ADP Glo assay
Measurement: IC50 = 849.1 nM (pChEMBL 6.070000171661377)
Descriptors: MW 358.36, ALogP 2.79, HBA 5, HBD 1, PSA 69.56, QED 0.87
Compound (SMILES): C[C@H](c1cccc(F)c1)n1cnc2cccc(NC(=O)c3cc(Cl)c(O)c(Cl)c3)c2c1=O
InChIKey: NJKMJALOBLNOQC-GFCCVEGCSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of His-tagged HSD17B13 (unknown origin) expressed in Escherichia coli using estradiol as substrate incubated for 2 hrs and measured by LC/MS estrone detection assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 472.3, ALogP 5.41, HBA 5, HBD 2, PSA 84.22, QED 0.42
Compound (SMILES): CC(=O)N/C(N)=N/C(=N/S(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AEIDLAMHIJLHJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55490 from CB1 receptor in mouse brain plasma membrane by radioligand displacement analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 601.91, ALogP 4.1, HBA 4, HBD 2, PSA 129.58, QED 0.34
Compound (SMILES): CN1CCN(CCNC(=O)c2cc(-c3ccc(Cl)cc3)nc3c2cnn3-c2ccccc2)CC1
InChIKey: OQNKOTDPWXUKPF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475, ALogP 3.72, HBA 6, HBD 1, PSA 66.29, QED 0.46
Compound (SMILES): CCCCc1ccc(OCC(=O)Cn2nnc(CCC(=O)O)n2)cc1
InChIKey: ZZBJFVVTCDDVID-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.39, ALogP 1.68, HBA 7, HBD 1, PSA 107.2, QED 0.66
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc(N(C)C(=O)NC(C)(C)C)nc3c2)cn1
InChIKey: NNVFAAFXICVCFO-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) preincubated with compound for 30 mins followed by substrate addition and measured after 2 hrs by HTRF method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.56, ALogP 3.97, HBA 6, HBD 1, PSA 83.48, QED 0.56
Compound (SMILES): CO[C@@H](CNC(=O)[C@H](NC(=O)[C@H](O)[C@H](C)O)[C@H](O)c1cncn1C)[C@H](O)[C@H](O)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)C(C)(C)O)C(C)(C)O
InChIKey: WVMKFROBDLCDEJ-LINZXDLISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1184.26
Compound (SMILES): C[C@@H](n1c(=O)[nH]c2ccc(C(=O)N3CCOCC3)cc21)C(C)(C)C
InChIKey: MOVIYPOSKHUPIV-GFCCVEGCSA-N
Target: N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY97
Assay: Inhibition of B3GNT2 (unknown origin) using N-acetyl-lactosamine and UDP-GlcNAc as substrate incubated for 1.5 to 2 hrs by UDP-Glo based analysis
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 331.42, ALogP 2.41, HBA 4, HBD 1, PSA 67.33, QED 0.92
Compound (SMILES): CN1CCC(c2ccc(Nc3ncc4ccc(-c5cnn(CCO)c5)cc4n3)cc2)CC1
InChIKey: RTNZSDBOFPHHKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infected Sf21 insect cells using MBP and ATP as substrate preincubated for 15 mins followed by substrate addition and measured after 120 mins by ADP-Glo reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 428.54, ALogP 4.04, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4CCc3cccc(Br)c3)nc2c1F
InChIKey: MFKJAKHCJYMOBZ-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of CK1epsilon (unknown origin)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 569.41, ALogP 4.43, HBA 8, HBD 2, PSA 96.78, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: JDUXPNWUCGFNJT-UWAKFGFKSA-N
Target: IL17-RE-IL-17C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8NFR9
Assay: Inhibition of IL-17C/IL-17RE interaction (unknown origin) incubated for 1.5 hrs by ELISA method
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1913.15
Compound (SMILES): CCc1nc(C)oc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC)c21
InChIKey: PNYYFQUVLZLILH-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 781.83, ALogP 3.5, HBA 15, HBD 5, PSA 262.56, QED 0.07
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCc1ncco1)c1nnc(C)n1-2
InChIKey: XCLRZZASCPTRLU-KRWDZBQOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.98, ALogP 4.49, HBA 8, HBD 1, PSA 98.2, QED 0.45
Compound (SMILES): Cc1cnc(Nc2ccc(CNC(=O)CCl)cc2)nc1-c1cnn(C(C)C)c1
InChIKey: HKUUMUKNJAIXDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 398.9, ALogP 3.83, HBA 6, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2cnn(Cc3ccc(CN4CCOCC4)cc3OC)c12
InChIKey: ZUXJUWRWBUQOPJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by QUANTI-Blue reagent based SEAP reporter assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.54, ALogP 2.51, HBA 9, HBD 2, PSA 103.35, QED 0.5
Compound (SMILES): O=C(NC[C@H](O)CNCC1CCCCCC1)C1c2ccccc2-c2ccccc21
InChIKey: AUIJQYGDXHLXRX-LJQANCHMSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 392.54, ALogP 3.84, HBA 3, HBD 3, PSA 61.36, QED 0.63
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NCCC4CCCCC4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: KZPRTULADNMPBA-QPXQOZNCSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates incubated for 30 mins and measured by TopCount scintillation counter method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.55, ALogP 1.12, HBA 10, HBD 4, PSA 153.34, QED 0.42
Compound (SMILES): CC(C)c1ccc(-n2ncc3c(C(=O)NCCN4CCN(C)CC4)cc(-c4ccc5ccccc5c4)nc32)cc1
InChIKey: MBBVBHJCLKTLTJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 3083 nM (pChEMBL 5.510000228881836)
Descriptors: MW 532.69, ALogP 5.34, HBA 6, HBD 1, PSA 66.29, QED 0.31
Compound (SMILES): CN(Cc1ccccc1)c1ncnc2[nH]ccc12
InChIKey: GMOJIBKIUFHZAK-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using FRET-peptide as substrate incubated in presence of ATP by FRET based Z-LYTE assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 238.29, ALogP 2.59, HBA 3, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): O=C(NO)c1nc(-c2ccc(COc3ccccc3)cc2)no1
InChIKey: ISBMBCSSERAGFH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human aSMase (62 to 628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 311.3, ALogP 2.43, HBA 6, HBD 2, PSA 97.48, QED 0.55
Compound (SMILES): Cc1cc(CN2C(=O)CN(c3ccc(Br)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: CYJVQDSKBHERNA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 475.34, ALogP 4.28, HBA 4, HBD 1, PSA 87.15, QED 0.63
Compound (SMILES): CCCC[C@]1(O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@H]2[C@H]1CC
InChIKey: UIYFLEDGPYFTAV-SVNHHERDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 492.74, ALogP 5.65, HBA 4, HBD 4, PSA 97.99, QED 0.35
Compound (SMILES): Clc1ccc(CC(c2ccc3[nH]ccc3c2)n2ccnc2)cc1
InChIKey: OGBBPAKPBGNQSP-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 15.31 nM (pChEMBL 7.820000171661377)
Descriptors: MW 321.81, ALogP 4.85, HBA 2, HBD 1, PSA 33.61, QED 0.57
Compound (SMILES): COc1ccc(CN(CCC2CCOC(C)(C)C2)C(=O)c2ccco2)cc1
InChIKey: FTTCARJSGKVPDY-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulator activity at human C-terminal his 6 tagged NAMPT using NAM and PRPP as substrate by coupled enzymatic analysis
Measurement: EC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 371.48, ALogP 4.53, HBA 4, HBD 0, PSA 51.91, QED 0.72
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ccc(Cl)nc1
InChIKey: QBTYAOFNADKROF-CMPLNLGQSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 293.72, ALogP 3.76, HBA 2, HBD 1, PSA 33.12, QED 0.84
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
InChIKey: BDOGBTJPCSIJQR-NTCAYCPXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of N-terminal His6-tagged full-length recombinant beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 DE3/N-terminal FAM tagged BCL9 HD2(350 to 375 residues) (unknown origin) protein-protein interaction assessed as inhibition constant incubated for 3 hrs by competitive fluorescence polarization assay
Measurement: IC50 = 5390 nM (pChEMBL 5.269999980926514)
Descriptors: MW 435.56, ALogP 5.47, HBA 3, HBD 1, PSA 66.84, QED 0.59
Compound (SMILES): COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1nccc(-n2cc(CNC(C)CO)c(-c3ccccc3)n2)n1
InChIKey: RBGCSMIUHIZHAB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin)
Measurement: IC50 = 44.89 nM (pChEMBL 7.349999904632568)
Descriptors: MW 625.82, ALogP 4.08, HBA 11, HBD 3, PSA 106.84, QED 0.23
Compound (SMILES): CCOc1ncc2cc(-c3ccc4nc5n(c4c3)CCN(C(C)=O)C5)c(=O)n(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: XRYUYMCQLDGBEW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 546.53, ALogP 4.16, HBA 9, HBD 0, PSA 104.37, QED 0.32
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)[nH]cc(c23)C1=O
InChIKey: AXVCQLPSUQZIQG-ATZAZFCXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 513.46, ALogP 2.37, HBA 9, HBD 3, PSA 160.06, QED 0.42
Compound (SMILES): O[C@]1(C(F)(F)F)CCCC[C@H]1Cc1ncc(Cl)s1
InChIKey: PVFZUNSYFRTUGN-OIBJUYFYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 10 mins by FLIPR tetra analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 299.75, ALogP 3.82, HBA 3, HBD 1, PSA 33.12, QED 0.9
Compound (SMILES): CC1(N)CCN(c2ncc(C(=O)Nc3cccnc3)c(N)n2)CC1
InChIKey: HFSPLSHISPIUQQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of pIRS-1 peptide activated human wild type SHP2 FL (Met1 to Leu525 residues) using DiFMUP as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by microplate reader method
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 327.39, ALogP 1.02, HBA 7, HBD 3, PSA 123.05, QED 0.77
Compound (SMILES): COCCNCc1ccc(C(F)(F)F)c(/C=C/c2cccc(-c3cccc(/C=C/c4cc(CN[C@@](C)(CO)C(=O)O)ccc4C(F)(F)F)c3C)c2Cl)c1
InChIKey: DLHHJMJYPFCNPL-SITWDWRJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at PD-1/PD-L1 interaction (unknown origin)
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 761.2, ALogP 9.36, HBA 5, HBD 4, PSA 90.82, QED 0.05
Compound (SMILES): COc1ccc(-n2c(=O)c3c(CN(C)C)c(-c4ccc(NC(=O)NOCC5CC5)cc4)sc3n(Cc3c(F)cccc3F)c2=O)nn1
InChIKey: TTYAFIOBRQYWOW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as changes in intracellular cytosolic Ca2+ concentration by Fluo-4 Direct based FLIPR analysis
Measurement: IC50 = 63.35 nM (pChEMBL 7.199999809265137)
Descriptors: MW 663.71, ALogP 4.53, HBA 11, HBD 2, PSA 132.61, QED 0.2
Compound (SMILES): C[C@H](CO)Nc1nc(Sc2ccccc2)nc2[nH]nnc12
InChIKey: XWUUHMBOTPKDPE-MRVPVSSYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at CXCR2 in human CD4 cells by fluorescence based calcium mobilization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.36, ALogP 1.69, HBA 7, HBD 3, PSA 99.61, QED 0.62
Compound (SMILES): CC(C)Nc1nc(NCC(N)c2ccc(Br)cc2)nc2c1cnn2C
InChIKey: VWROHFLORMHPCC-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 404.32, ALogP 3.06, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CC12CC(NC3CC4CCC(C3)N4S(=O)(=O)c3ccc(OC(F)F)cc3)(CO1)C2
InChIKey: GBTHOGIVSMJFHD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 428.5, ALogP 2.88, HBA 5, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): CCCCCCOc1ccc(OCC(=O)C(C)n2nnc(CCCC(=O)O)n2)cc1
InChIKey: ZSYBCSHPJLJPLB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain microsome FAAH using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 60 mins by RP-HPLC analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 418.49, ALogP 3.25, HBA 8, HBD 1, PSA 116.43, QED 0.44
Compound (SMILES): COc1cccc([C@H]2[C@H](C(=O)Nc3ccc(C(=O)O)cc3OC)N[C@@H](CC(C)(C)C)[C@@]23CNc2cc(Cl)ccc23)c1
InChIKey: HXVNIXFBVHOTNH-PJGOFDOSSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (1 to 118 residues)/p53 (unknown origin) interaction expressed in Escherichia coli BL21(DE3) cells assessed as inhibition constant incubated for 1.5 hrs by competitive fluorescence polarization assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 578.11, ALogP 5.92, HBA 6, HBD 4, PSA 108.92, QED 0.28
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N4CCCC4)cc3)c3ncc(-c4cn[nH]c4)n3n2)CC1
InChIKey: PSDBDUHDFVLLBW-KESTWPANSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3-ITD mutant expressed in Sf9 insect cells using AGLT peptide and ATP as substrate in presence of [gamma-33P]ATP as substrate by radiometric assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.65, ALogP 3.33, HBA 9, HBD 4, PSA 146.33, QED 0.29
Compound (SMILES): Cn1ncc2c(NCc3ccc(Br)cc3)nc(NCC(N)c3ccccc3)nc21
InChIKey: PSAUTAGGKNKWDR-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 452.36, ALogP 3.85, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccccc1Cl
InChIKey: DPKPKQOCNMAUHN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.81, ALogP 4.78, HBA 4, HBD 1, PSA 64.36, QED 0.71
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2c(C)n[nH]c2C)s1
InChIKey: TWLFSNSTGVOMEN-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.4, ALogP 2.51, HBA 7, HBD 2, PSA 105.68, QED 0.75
Compound (SMILES): c1cc2nc(Cn3cc(-c4cc(N5CCOCC5)cc5[nH]ncc45)nn3)cn2cc1CNCC1CCC1
InChIKey: DDIKUFIZMLPBSM-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of full length His-tagged METTL3 (unknown origin) co-expressed with full length FLAG-tagged METTL14 in baculovirus expression system preincubated using 5'P-uacacucgaucuggacuaaagcugcuc-3' as substrate and SAM as cosubstrate pre-incubated for 10 mins followed by addition of substrates and measured after 60 mins by RapidFire mass spectrometry (RF/MS) analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 497.61, ALogP 3.24, HBA 9, HBD 2, PSA 101.19, QED 0.34
Compound (SMILES): COc1nc(C)c(Nc2nc(=O)c3[nH]cnc3n2Cc2ccc(F)c(F)c2)cc1C
InChIKey: ICWOCARGEMRAPD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 412.4, ALogP 3.21, HBA 7, HBD 2, PSA 97.72, QED 0.52
Compound (SMILES): Cn1cc(-c2ccnc(Nc3cccc(OCCCCn4cnc([N+](=O)[O-])c4)c3)n2)c2ccccc21
InChIKey: MILJJZIZPZIWLT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 483.53, ALogP 5.34, HBA 9, HBD 1, PSA 112.93, QED 0.16
Compound (SMILES): O=C(NS(=O)(=O)c1cc(Cl)c(Cl)s1)c1cc2cc(Oc3ccc(Cl)c(Cl)c3)ccc2o1
InChIKey: CFQOTVNELKQHDO-UHFFFAOYSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells by competitive fluorescence polarization assay
Measurement: Kd = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 537.23, ALogP 7.02, HBA 6, HBD 1, PSA 85.61, QED 0.3
Compound (SMILES): Cn1ccc2cc(CNc3c(CO)cnc4c(C5CC5)cc(C#N)cc34)ccc21
InChIKey: YTBYNWUNYUKOQW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 by fluorescence based assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.47, ALogP 4.58, HBA 5, HBD 2, PSA 73.87, QED 0.53
Compound (SMILES): O=c1[nH]cnc2c(Sc3cccc(OCc4c(F)c(F)c(F)c(F)c4F)c3/C=C/P(=O)([O-])[O-])c[nH]c12.[Na+].[Na+]
InChIKey: ZZINFWMDJYYVGU-SFKRKKMESA-L
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human recombinant PNP expressed in Escherichia coli incubated for 10 mins
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 545.38, ALogP 4.83, HBA 5, HBD 4, PSA 128.3, QED 0.11