lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(-c3cn[nH]c3)cc2)C2CCC2)c(Cl)c1
InChIKey: ALLCTBXXOBGYPB-SUHJSEOXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 511.02, ALogP 7.6, HBA 3, HBD 2, PSA 75.21, QED 0.19
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C(N)=O)cs4)[nH]n3)cc2)CC1
InChIKey: HLXHCCWHWXALFP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK peptide as substrate in presence of 33P-gamma ATP by hotspot kinase assay
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 424.53, ALogP 3, HBA 6, HBD 4, PSA 116.14, QED 0.49
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc1)C2=O
InChIKey: MABHSRSWSCMJOM-YBEGLDIGSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.41, ALogP 2.67, HBA 7, HBD 1, PSA 120.41, QED 0.57
Compound (SMILES): Nc1c(C(O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3
InChIKey: AHXDCKJKNGLWLE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation activity at human M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.54, ALogP 2.55, HBA 8, HBD 2, PSA 93.73, QED 0.63
Compound (SMILES): Cc1ccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1C(N)=O
InChIKey: GONJPWDCBBHEFK-DLGUKYAKSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of N-terminal His6-tagged wild type human NNMT expressed in Escherichia coli NiCo21(DE3) assessed as reduction in 1-methylquinolinium level using quinoline as substrate in presence of SAM and measured every 27 seconds for 5.5 mins by fluorescence-based assay
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 523.55, ALogP -0.31, HBA 11, HBD 6, PSA 225.72, QED 0.21
Compound (SMILES): O=C(O)c1ccc(-n2cc(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cccnc32)cc1
InChIKey: KGDJNQMCLBKCTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transactivation of recombinant GAL4-DBD fused RORgammat LBD (unknown origin) expressed in HEK293T cells incubated for 18 to 24 hrs by dual-Glo luciferase assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 444.8, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CCNC1=N[C@@H]2[C@@H](OC)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JRZSXVZVOPYSIU-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 262.33, ALogP -0.84, HBA 7, HBD 3, PSA 83.31, QED 0.62
Compound (SMILES): CC(=O)c1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: JMYOMNNOATYHGH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from full length recombinant human H3R expressed in HEK293 cell membranes after 90 mins by beta scintillation counting method
Measurement: Ki = 2316 nM (pChEMBL 5.630000114440918)
Descriptors: MW 340.43, ALogP 2.27, HBA 6, HBD 0, PSA 58.56, QED 0.57
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](Cc2ccccc2)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GHPBQBYOVVPTQV-RUDZZUMUSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 2905.53
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C4CCNCC4)cc3F)sc2n1
InChIKey: MQRFPMPAIXMXEG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 412.53, ALogP 3.77, HBA 5, HBD 3, PSA 80.04, QED 0.6
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1ccc(C(F)(F)F)cc1
InChIKey: ZHQHWYRRCLPFTA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.31, ALogP 4.57, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccccc4)cc3F)ccnc2cc1OCCCN1CCCC1
InChIKey: MJPNMVSKIAFFJH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 15.42 nM (pChEMBL 7.809999942779541)
Descriptors: MW 608.69, ALogP 5.69, HBA 8, HBD 2, PSA 119.09, QED 0.2
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(O)ncc(Br)c4c3)n2)cc1
InChIKey: GCJUTELRRMRSEB-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 < 10 nM (pChEMBL 8)
Descriptors: MW 526.42, ALogP 4.19, HBA 7, HBD 2, PSA 122.3, QED 0.4
Compound (SMILES): COP(C)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)cc1
InChIKey: VLXLCUGXRJWJFB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate incubated for 48 hrs
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.3, ALogP 1.93, HBA 8, HBD 4, PSA 133.9, QED 0.14
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCC(NC1CCOCC1)C2
InChIKey: DAAAZWQCPZTJAV-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 427.6, ALogP 4.61, HBA 6, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): COc1ccc2cc(CO[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](S[C@@H]4O[C@H](CO)[C@H](O)[C@H](OCc5cc6ccc(OC)cc6oc5=O)[C@H]4O)[C@@H]3O)c(=O)oc2c1
InChIKey: DNOXSHLEGBCFLX-JBKGHAIWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Competitive binding affinity to recombinant human galectin-1 after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
Measurement: Kd = 9900 nM (pChEMBL 5)
Descriptors: MW 734.73, ALogP 0, HBA 17, HBD 6, PSA 237.18, QED 0.11
Compound (SMILES): Cl.NCc1cc(=O)c2cc(C(=O)NCCn3cncn3)ccc2o1
InChIKey: AIGZUHPIBAURDZ-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 313.32, ALogP 0.27, HBA 7, HBD 2, PSA 116.04, QED 0.7
Compound (SMILES): NC(=O)c1cccc(-c2cn3c(-c4cccc(O)c4)cnc3cn2)c1
InChIKey: PKCHXEHUCGZIEB-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 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.35, ALogP 2.87, HBA 5, HBD 2, PSA 93.51, QED 0.6
Compound (SMILES): Cc1cc(C)cc(Nc2cccc(-c3c(C)nnn3C3CCNCC3)n2)c1
InChIKey: KDIQAYIYFWBPGI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) expressed in Escherichia coli Bl21(DE3)-pRARE cells by fluorescence anisotropy
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 362.48, ALogP 3.93, HBA 6, HBD 2, PSA 67.66, QED 0.74
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](CC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)CC(C)C)[C@@H](C)O
InChIKey: WJAJLPUNBBJKBB-UEOWKLNESA-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 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1842.14
Compound (SMILES): C[C@H](c1cc2cccnc2cc1F)n1cnc2ncc(-c3ccc(C(N)=O)c(F)c3)nc21
InChIKey: GMFSKAXYGCVANE-GFCCVEGCSA-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 = 2.79 nM (pChEMBL 8.550000190734863)
Descriptors: MW 430.42, ALogP 4.03, HBA 6, HBD 1, PSA 99.58, QED 0.46
Compound (SMILES): Cc1c(C(=O)N2CCC(C)CC2C)cnn1-c1nc2ccsc2c(=O)[nH]1
InChIKey: LKZLOYKECHFHIY-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 371.47, ALogP 2.74, HBA 6, HBD 1, PSA 83.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1)C1CCCCCC1
InChIKey: WXAWQWXBMBXQHA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human NPP1 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 441.47, ALogP 5.38, HBA 4, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@@H]2C[C@H]1CN2c1ccc(F)cc1
InChIKey: CHLBNXPPNHVPGO-PMACEKPBSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant His/GST-tagged FAAH expressed in Escherichia coli cells using AAMCA as substrate incubated for 15 mins followed by substrate addition and measured after every 20 mins for 4 hrs by fluorescence based assay
Measurement: IC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 0, PSA 70.16, QED 0.72
Compound (SMILES): CSc1ccc(C2SCC(=O)N2c2ccc3oc(=O)ccc3c2)cc1
InChIKey: VIPFRQXJBJUMLE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.47, ALogP 4.29, HBA 5, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): CSc1nnc(CCCO)n1-c1cc(C)c(C)c(C)c1
InChIKey: WLYAKMVSMAFGQO-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Binding affinity to human TLR8 ectodomain by isothermal titration calorimetry
Measurement: Kd = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 291.42, ALogP 2.84, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(N(Cc2ccccn2)Cc2ccccn2)nc(N)n1
InChIKey: GRJYIKIOGPWTLA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human alpha7 nAChR transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins in presence of PNU-120596 by FRET assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 428.5, ALogP 3.74, HBA 8, HBD 1, PSA 99.28, QED 0.45
Compound (SMILES): c1ccc(CSc2nnc3c(n2)OC(c2ccc4c(c2)OCO4)Nc2ccccc2-3)cc1
InChIKey: VQCNCZNFZABMHI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Inhibition of RAD52 (unknown origin) assessed as reduction in RAD52-ssDNA interaction using Cy3-dT30-Cy5 ssDNA by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 442.5, ALogP 5.06, HBA 8, HBD 1, PSA 78.39, QED 0.44
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1Br
InChIKey: FPCRSBNHKQNVNB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.33, ALogP 5.72, HBA 1, HBD 1, PSA 36.1, QED 0.43
Compound (SMILES): Cc1ccc(NCc2nc(-c3cc4cnccc4s3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: HXZZGSJNQKWJEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.53, ALogP 5.98, HBA 5, HBD 2, PSA 66.49, QED 0.37
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3cccc(F)c3)nc2-c2ccc3nsnc3c2)n1
InChIKey: GFYMGKKOEOHJOB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 416.49, ALogP 5.2, HBA 6, HBD 2, PSA 79.38, QED 0.41
Compound (SMILES): O=C(O)C[C@H]1COc2cc(Cl)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: PGROELHINWWVFN-LBPRGKRZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-aldosterone to human mineralocorticoid receptor LBD by radiometric binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.79, ALogP 2.55, HBA 5, HBD 2, PSA 105.17, QED 0.82
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(F)c3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: PKJHTQYCVXDPKU-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 42.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 509.99, ALogP 3.65, HBA 8, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(CNCCc3c[nH]c4ccc(OC)cc34)o2)cc1
InChIKey: VOQWGUWQIPPYSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 376.46, ALogP 4.78, HBA 4, HBD 2, PSA 59.42, QED 0.43
Compound (SMILES): CCC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc4c(cc3s1)OCO4)CCN(C(C)C)C2
InChIKey: ADWNDJWDVYFTNA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 500.69, ALogP 5.24, HBA 8, HBD 2, PSA 75.72, QED 0.44
Compound (SMILES): C=Cc1ccc2c(c1)-c1c(c(C(=O)N(CCNC(C)=O)Cc3ccccc3)nn1C)CO2
InChIKey: ROHLVDVTZUAMTQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR-LBD (193 to 472 residues) using biotinylated SRC-1 peptide as substrate incubated for 1 hrs by HTRF assay
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 430.51, ALogP 3.4, HBA 5, HBD 1, PSA 76.46, QED 0.62
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C3(C(=O)O)CC3)cc2)n1)[C@@H](CC)N(O)C=O
InChIKey: INKABLSVRXGCJJ-ZJSXRUAMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 524.62, ALogP 3.49, HBA 6, HBD 4, PSA 148.93, QED 0.09
Compound (SMILES): COc1ncc(S(=O)(=O)Nc2cncc(Cl)c2O)cc1Br
InChIKey: IXVPHMAWVYMOQL-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.63, ALogP 2.41, HBA 6, HBD 2, PSA 101.41, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ncc2cccnn12
InChIKey: BDYLEBGFLHZROV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of inactive wild type His-tagged ABL (229 to 500 residues) (unknown origin) expressed in baculovirus infected sf9 cells assessed as reduction in autophosphorylation preincubated for 60 mins followed by ATP addition measured after 8 hrs by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: FDCRMTFNVBITLV-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGAKRHRKV-biotin) from His6/FLAG-tagged TEV fused ATAD2 bromodomain (981 to 1121 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.99, ALogP 3.26, HBA 5, HBD 2, PSA 123.13, QED 0.66
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCOCC4)cc3OCCO)nc2N1C1CCCC1
InChIKey: FVLMDPWEHBGZDD-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 9.42 nM (pChEMBL 8.029999732971191)
Descriptors: MW 538.65, ALogP 3, HBA 9, HBD 3, PSA 129.15, QED 0.44
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(C(F)(F)F)c1
InChIKey: XURNFVZOPOLXKF-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) using L-tryptophan as substrate by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 267.25, ALogP 3.69, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): COC(=O)[C@H]1[C@H](c2ccc(Cl)c(Cl)c2)N(c2ccc(S(N)(=O)=O)cc2)C(=O)CN1S(C)(=O)=O
InChIKey: UWGUQUKPALCVBX-ZWKOTPCHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 536.42, ALogP 1.53, HBA 7, HBD 1, PSA 144.15, QED 0.57
Compound (SMILES): O=C(COC(=O)Cc1cccc2ccccc12)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: XJQTXJXFVKKIPA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA kinase domain (441-796 residues) expressed in baculovirus expression system incubated with enzyme/ATP mixture for 20 mins by HTRF assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 472.46, ALogP 4.42, HBA 5, HBD 1, PSA 67.87, QED 0.54
Compound (SMILES): O=C(OC1CN2CCC1CC2)N(CCc1ccc(F)cc1)c1ccccc1
InChIKey: UBXUDWCOFMMEAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human M1 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.45, ALogP 4.11, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): COc1cc(NC(=O)c2ccc3nc(C(c4ccccc4)c4ccccc4)[nH]c3c2)cc(OC)c1OC
InChIKey: VWARAWSZAHWBRQ-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 493.56, ALogP 6.02, HBA 5, HBD 2, PSA 85.47, QED 0.28
Compound (SMILES): CSc1nnc(CCCO)n1-c1ccc(Cl)cc1
InChIKey: XYDWFDSNEWIAOR-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 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 283.78, ALogP 2.57, HBA 5, HBD 1, PSA 50.94, QED 0.86
Compound (SMILES): N#Cc1cnc2cc(OC[C@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-JOCHJYFZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit reticulate lysate system after 1 hr by luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2cccc(F)c2)[nH]c2c(F)cccc12
InChIKey: HTKWVAWIVNAHFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 396.37, ALogP 5.66, HBA 2, HBD 1, PSA 58.93, QED 0.35
Compound (SMILES): CC(C)[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1
InChIKey: IAVBZLWMZWGUQX-WFXMLNOXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/translation after 4 days by luciferase reporter gene assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.67, ALogP 5.12, HBA 4, HBD 1, PSA 77.92, QED 0.58
Compound (SMILES): Cl.O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: TZRWEZVVJHAAAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human dopamine D2L receptor expressed in HEK293 cells incubated for 1 hr by microbeta plate reader method
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 448.01, ALogP 5.84, HBA 3, HBD 0, PSA 26.79, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc(Cl)c1)NCC(=O)NC1CCS(=O)(=O)CC1
InChIKey: CVMLWVFUSUVQFJ-SNAWJCMRSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: Inhibition of KLF5 promoter activity in human DLD1 cells by luciferase reporter gene assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.86, ALogP 1.16, HBA 4, HBD 2, PSA 92.34, QED 0.76
Compound (SMILES): Cc1cc(C(C)(O)C#Cc2cccc(-c3c[nH]c4cnc(N)nc34)c2)no1
InChIKey: QELQSGRRKVYENU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of recombinant human N-terminal GST-tagged NIK (318 to 947 residues) expressed in baculovirus infected Sf9 cells using ultrapure ATP as substrate measured after 1 hr by ADP-glo assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 3, PSA 113.85, QED 0.47
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CC(SC[C@H](NC(C)=O)C(=O)O)c1cc(C(C)C)c(O)c(O)c12
InChIKey: SNHIHAZFYSFROX-GZJOKAQCSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 507.65, ALogP 4.23, HBA 7, HBD 4, PSA 133.16, QED 0.32
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)Nc3cccc(OC)c3)cc21
InChIKey: OXRNLSSKYNLNOK-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.56, ALogP 5.6, HBA 5, HBD 2, PSA 76.38, QED 0.32
Compound (SMILES): COc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1OC
InChIKey: MGQLJMZSDZMDLM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 598.68, ALogP 5.36, HBA 9, HBD 0, PSA 112.85, QED 0.22
Compound (SMILES): Cc1cnc(NC(=O)CCCNc2ccccc2)s1
InChIKey: XNBXSJACOUTLQK-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 275.38, ALogP 3.28, HBA 4, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O/N=C(\c1ccc(F)cc1)C1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIKey: VLNZQKUEKDBNTP-YRRMYEEHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 561.45, ALogP 7.02, HBA 7, HBD 1, PSA 79.43, QED 0.14
Compound (SMILES): Cc1c(OCc2cccc(Br)c2)cccc1C(=O)C1=C(O)CCCC1=O
InChIKey: YGOLRCOBGDRPBW-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 415.28, ALogP 5.08, HBA 4, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): Cn1cc(-c2cnc3nc(O)n(Cc4ccc5ncccc5c4)c3n2)cn1
InChIKey: QGPZKYOFMRFGKB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.38, ALogP 2.53, HBA 8, HBD 1, PSA 94.54, QED 0.53
Compound (SMILES): c1ccc(C(CN2CCC(N3CCCCC3)CC2)NCCN2CCOCC2)cc1
InChIKey: JZKIDIRXUUAQHR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 400.61, ALogP 2.6, HBA 5, HBD 1, PSA 30.98, QED 0.72
Compound (SMILES): COc1ccc(C2(C(=O)NCCCn3cncc3C)CCC2)cc1OC
InChIKey: CNVTZAYDFMURGV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 357.45, ALogP 2.84, HBA 5, HBD 1, PSA 65.38, QED 0.74
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CC(C)C(=O)NC[C@@]34CCCO[C@@H]3CCOC4)cc2c1
InChIKey: FQGNBTCHQHIBJD-CGYDBHIHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 473.62, ALogP 4.67, HBA 5, HBD 2, PSA 86.47, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JTVKMYYEJVIMOZ-MRNVPWFMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 3822.29
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3cc4ncccc4[nH]3)CC2)cc1
InChIKey: ORNDJPPXEBDDDP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](CC2CCCCC2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UUOMYQJDVALIRL-QHCPKHFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 553.65, ALogP 5.49, HBA 4, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): COc1ccc(-c2c(Nc3cnc(C#N)cn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: KIRNVCLMCBIYQU-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 515.58, ALogP 5.73, HBA 8, HBD 2, PSA 120.99, QED 0.3
Compound (SMILES): CC(C)CCO[C@@H]1[C@@H](O)[C@@H](O)[C@H]2Cn3cc(nn3)COCCCCCCN(CCc3c[nH]c4ccccc34)CC[C@H]1O2
InChIKey: VANWOSSGYHATOJ-KQLGDFJMSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 583.77, ALogP 3.71, HBA 9, HBD 3, PSA 117.89, QED 0.39
Compound (SMILES): COc1ncc(-c2cc3c(c(OC[C@H]4CN(C)CCO4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: LAKNCFVOLBSBLJ-QGZVFWFLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.53, ALogP 1.87, HBA 8, HBD 1, PSA 99.22, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3/SC(=N)NC3=O)o2)cc1Cl
InChIKey: BBDVWQSEEPMGQO-NTUHNPAUSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human GSK-3alpha S449A mutant (2 to end residues) using phospho GS2 peptide as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting method
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 318.79, ALogP 4.05, HBA 4, HBD 2, PSA 66.09, QED 0.82
Compound (SMILES): C#CCOc1ccc2c(c1)OS(=O)(=O)C=C2
InChIKey: HNKJSUKNMWQSDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 236.25, ALogP 1.39, HBA 4, HBD 0, PSA 52.6, QED 0.57
Compound (SMILES): OCCCNc1nc(Nc2ccc(Oc3nccs3)cc2)c2ncn(C3CCCC3)c2n1
InChIKey: JDZJXQYJXNIGMG-UHFFFAOYSA-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 = 1131 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.56, ALogP 4.73, HBA 10, HBD 3, PSA 110.01, QED 0.31
Compound (SMILES): CCCCCCC(Sc1nc2ccc(NC(=O)c3ccccc3)cc2s1)C(=O)O
InChIKey: RMJIUCRDOMPKSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at Gal4-fused PPARalpha LBD (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.58, ALogP 6.06, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2ccc(F)c(O)c2)c1
InChIKey: WHPARJMPPFCLBF-QPJJXVBHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 267.26, ALogP 3.3, HBA 3, HBD 1, PSA 61.09, QED 0.69
Compound (SMILES): CCCCNc1nc(N)nc(-c2ccccc2)c1CCCCCN
InChIKey: KRWWXNFJFYPURS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 327.48, ALogP 3.61, HBA 5, HBD 3, PSA 89.85, QED 0.58
Compound (SMILES): C[C@@H](NC(=O)c1ccc2[nH]nc(-c3cccc(NS(C)(=O)=O)c3)c2c1)c1ccccc1
InChIKey: CKXYLBHHSLGLIB-OAHLLOKOSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CSNK1D (unknown origin) using CSNK1D/Ser/Thr 11 peptide incubated for 1 hr by FRET based Z'-LYTE assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 434.52, ALogP 4.09, HBA 4, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): CO[C@]1(Cc2ccccc2)NC(=O)[C@@H](C)n2c1nc1c(O)cccc1c2=O
InChIKey: BFZLJEPIUQRETA-ODXCJYRJSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 365.39, ALogP 1.83, HBA 6, HBD 2, PSA 93.45, QED 0.74
Compound (SMILES): NC(=S)c1ccc(N)c(-c2cccc3[nH]ccc23)c1
InChIKey: LSTVCMLUWZDVJR-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 267.36, ALogP 3.05, HBA 2, HBD 3, PSA 67.83, QED 0.49
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4ccccc4C(F)(F)F)cc3F)ccnc2cc1OCCCCOC(C)=O
InChIKey: RDXFPRHRQQUSPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 622.59, ALogP 6.72, HBA 8, HBD 1, PSA 113.05, QED 0.11
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]2COC(=O)[C@@H]3CC(C)(C)CN3C(=O)[C@H](C)NC(=O)[C@@H]3CCCCN3C(=O)[C@@H]3CCCN3C2=O)cc1
InChIKey: CIKSTUGKGNVVNT-QOEOITBWSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 807.9, ALogP 2.55, HBA 8, HBD 4, PSA 186.56, QED 0.32
Compound (SMILES): COc1cc(N2CCN(CC(=O)N(C)C)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: WTHYAPGHJBPUJT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) expressed in Baculovirus expression system using srctide as substrate incubated for 1 hr by mobility shift assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 602.12, ALogP 4.14, HBA 9, HBD 2, PSA 137.07, QED 0.35
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(F)c3)c(=O)n2n1
InChIKey: RHERUCCFYLYGOS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 299.31, ALogP 1.61, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(O)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@H](OC(C)=O)[C@H]1OC(=O)c1ccccc1
InChIKey: VQZVZUWULBZKGV-KVBWYIDPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 690.74, ALogP 3.73, HBA 12, HBD 2, PSA 179.8, QED 0.26
Compound (SMILES): COc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: QOAIFZLECJHENT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 536.2 nM (pChEMBL 6.269999980926514)
Descriptors: MW 381.4, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.6
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)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)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OQPBFKNUAFQFRP-UQVOKIMRSA-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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1834.97
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(C(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(CC(C)C)c2c1
InChIKey: CXHNXNVRQJOTIM-UMSFTDKQSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 635.81, ALogP 7.59, HBA 6, HBD 0, PSA 87.98, QED 0.17
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCCc2ccc(F)cc2)CC1
InChIKey: MQMHUVUFIHZNDA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 375.92, ALogP 5.18, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): CC(O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: QEBKLWWXDQXYTE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.31, ALogP 4.28, HBA 6, HBD 2, PSA 110.93, QED 0.36
Compound (SMILES): Cc1c(-c2ccccc2)c2c(n1-c1ccc(C(=O)O)cc1)CCCC2
InChIKey: IOEKAVMWSGEKJM-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 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 331.42, ALogP 5.03, HBA 2, HBD 1, PSA 42.23, QED 0.73
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cccc3c2ccn3S(=O)(=O)c2ccccc2)[nH]1
InChIKey: HZZWIIXBEXVEAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counter method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 408.48, ALogP 3.93, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): C=CCCSC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)OC
InChIKey: CXCRUERKDZVWRE-ZDUSSCGKSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 35820 nM (pChEMBL 4.449999809265137)
Descriptors: MW 325.39, ALogP 1.68, HBA 6, HBD 3, PSA 95.86, QED 0.38