lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1nc2cc(O)c(O)cc2s1)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AOGIAVUDBQEOEY-ZDUSSCGKSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 464.48, ALogP 2.41, HBA 9, HBD 3, PSA 162.97, QED 0.29
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3nc4cnccn4c3Nc3ccc(OC)cc3)c2c1
InChIKey: HNEDAGRJIRTGKN-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 38470 nM (pChEMBL 4.420000076293945)
Descriptors: MW 455.52, ALogP 5.39, HBA 8, HBD 1, PSA 82.16, QED 0.32
Compound (SMILES): Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc([C@H]3CC[C@@H](C(=O)N(C)C)CC3)ccc2n1
InChIKey: RZFAHYDXLOTFHH-NXHRZFHOSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 499.58, ALogP 6.07, HBA 5, HBD 2, PSA 84.14, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(C(=O)N3CCc4ccccc4C3)c2C)n1
InChIKey: GUILUKLFIDTRJS-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 2.08, HBA 5, HBD 1, PSA 83.88, QED 0.76
Compound (SMILES): CO[C@]1(c2ncccc2C(F)F)C=C(C#N)C(=O)C2(CC2)C1
InChIKey: GTNVTONZQZYADB-MRXNPFEDSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of KEAP1 interaction with Nrf2 in human HEK293 cells transfected with ARE-LUC assessed as activation of Nrf2 signaling pathway measured after 18 hrs by steady-Glo luciferase assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 304.3, ALogP 3.06, HBA 4, HBD 0, PSA 62.98, QED 0.86
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: ANOCZGPMFHGHKU-AKRNDEEESA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 0.511 nM (pChEMBL 9.289999961853027)
Descriptors: MW 3730.23
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(N4CCN(C(=O)OC(C)(C)C)CC4)nc13)C(=O)N2C
InChIKey: WSBNDAJTHDVDLV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 334.2 nM (pChEMBL 6.480000019073486)
Descriptors: MW 553.64, ALogP 3.69, HBA 8, HBD 1, PSA 121.38, QED 0.51
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1ccc(OC)c(C(F)(F)F)c1
InChIKey: PKGGOAQTSSXRNQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 513.48, ALogP 4.25, HBA 8, HBD 2, PSA 113.52, QED 0.4
Compound (SMILES): NC(=O)c1cnc(N)cc1NCc1ccccc1
InChIKey: FAFNENJKJBXVJJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 242.28, ALogP 1.37, HBA 4, HBD 3, PSA 94.03, QED 0.75
Compound (SMILES): C/C=C/Cn1cc(-c2ccc(C(=O)N3CCN(S(C)(=O)=O)CC3)cc2Cl)n2cncc2c1=O
InChIKey: MYVBTCFURMAXEK-ONEGZZNKSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of BRD9 (unknown origin) using H4 peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Alphascreen assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 489.99, ALogP 2.11, HBA 7, HBD 0, PSA 96.99, QED 0.51
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2C)o1
InChIKey: KPVFOUNLQKBYIP-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.5, ALogP 2.8, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC1CCCO1
InChIKey: FDBRKDASFQRWPN-JTGIGXABSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 449.55, ALogP 2.88, HBA 5, HBD 1, PSA 80.23, QED 0.55
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C(N)SCC12CCOCC2
InChIKey: WFVMDJXIYGUERD-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using Mca-APP Swedish Lys-Met/Asn-Leu mutant-Dnp quencher as substrate by fluorescence assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.51, ALogP 3.25, HBA 8, HBD 2, PSA 111.72, QED 0.7
Compound (SMILES): COc1cccc([C@@H](CCN2CCCC2)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: MHFWDTZIDHQBTC-RUZDIDTESA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.54, ALogP 4.71, HBA 4, HBD 1, PSA 54.46, QED 0.58
Compound (SMILES): O=C(/C=C/C1=Cc2c(ccc3ccccc23)OC1)c1ccc(C(F)(F)F)cc1
InChIKey: IWVVHIQSOJIPIT-VZUCSPMQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 380.37, ALogP 6.07, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): O=c1nc(NCC(O)CN2CCN(c3nc(F)cc4ccc(F)cc34)CC2)c2cc(F)ccc2o1
InChIKey: VVEJKTJFDNJXPE-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AFI2
Assay: Inhibition of Escherichia coli ATCC 25922 DNA topoisomerase 4 subunit ParC assessed as reduction in decatenation of kinetoplast DNA incubated for 30 mins by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 485.47, ALogP 2.75, HBA 8, HBD 2, PSA 94.73, QED 0.4
Compound (SMILES): COc1ncc(-c2ccc3c(c2)COC3)cc1NS(C)(=O)=O
InChIKey: VSISQTFMJQXYDM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of biotin-labeled PIP3 by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 320.37, ALogP 2.16, HBA 5, HBD 1, PSA 77.52, QED 0.93
Compound (SMILES): COc1ccc(C[N+]2(C)CCc3c(c(C(=O)NCc4cccc5ccccc45)nn3CCO)C2)c2ccccc12.[I-]
InChIKey: KJQGQLUROMTPES-UHFFFAOYSA-N
Target: Peroxisomal membrane protein PEX14 (SINGLE PROTEIN), Homo sapiens
UniProt: O75381
Assay: Inhibition of biotinylated PEX5-derived ALSENWAQEFLA binding to human N-terminal His-tagged PEX14 (21 to 84 residues) expressed in Escherichia coli BL21 by Alphascreen assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 535.67, ALogP 4.82, HBA 5, HBD 2, PSA 76.38, QED 0.28
Compound (SMILES): CC(C)CCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: JTBPIHQIODVQHY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 352.4, ALogP 2.73, HBA 7, HBD 1, PSA 94.82, QED 0.7
Compound (SMILES): COc1ncccc1C(=O)Nc1cc(C(=O)N(C)C)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: KXUKEETVRUKABG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.54, ALogP 4.37, HBA 6, HBD 1, PSA 84, QED 0.51
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCC(c4nc5ccccc5[nH]4)CC3)cc1)C2=O
InChIKey: KBUKRPQXMLIHGN-JLPGSUDCSA-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 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 492.54, ALogP 4.3, HBA 5, HBD 2, PSA 118.38, QED 0.41
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cc5cccc(OC)c5[nH]4)cc3s1)CCNC2
InChIKey: QBRVVZISORHMHE-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 561.73, ALogP 5.39, HBA 8, HBD 4, PSA 100.3, QED 0.17
Compound (SMILES): Oc1ccc(CNc2ccc(-c3nc4ccccc4o3)cc2)cc1
InChIKey: QZZHZLPSCPBQLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate after 10 mins measured for every mins by Ellman's method
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.36, ALogP 4.81, HBA 4, HBD 2, PSA 58.29, QED 0.57
Compound (SMILES): COc1ccc(-c2coc3cc(OCCN)ccc3c2=O)cc1.Cl
InChIKey: OVCAPMSEMYETAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE using acetylthiocholine iodide as substrate measured after 30 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.34, ALogP 2.81, HBA 5, HBD 1, PSA 74.69, QED 0.78
Compound (SMILES): Cc1ccc(-c2c(C)n[nH]c2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: JEYAYZWJEAXQQI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain2 after 60 mins by HTRF assay
Measurement: IC50 = 10041 nM (pChEMBL 5)
Descriptors: MW 333.46, ALogP 3.22, HBA 3, HBD 2, PSA 74.85, QED 0.9
Compound (SMILES): O=C(Nc1cc(COCc2cn(CCNc3ccnc4ccccc34)nn2)ccn1)Nc1cccc2c1C1CCCCN1C2=O
InChIKey: VPHIIYUPZXTLRL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 using histone H1 as substrate in presence of [gamma-33P]ATP incubated for 30 mins by liquid scintillation counting assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 603.69, ALogP 5.38, HBA 9, HBD 3, PSA 139.19, QED 0.19
Compound (SMILES): COCC(=O)N1CCc2nc(NCC(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2C1.O=C(O)C(F)(F)F
InChIKey: WXFBOZOUSPRBEJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins in presence of 300 uM IBMX by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 497.49, ALogP 3.01, HBA 7, HBD 1, PSA 79.82, QED 0.56
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[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](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: KYDYPARAQHMWSJ-JFILWDMUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 1831.16
Compound (SMILES): COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(Cc3ccc(-c4ccc(F)cc4)cc3)c12
InChIKey: JXIJYWPFDNPWCS-HXUWFJFHSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1 using supercoiled pBR322 plasmid DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: IC50 = 58600 nM (pChEMBL 4.230000019073486)
Descriptors: MW 505.52, ALogP 4.24, HBA 6, HBD 2, PSA 97.79, QED 0.41
Compound (SMILES): CN(C)c1nc2c(nc1C#N)C(=O)c1ccccc1-2
InChIKey: FWJUSMWPAKOPOF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using Ub-AMC as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 1.63, HBA 5, HBD 0, PSA 69.88, QED 0.66
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(CNCCc3c[nH]c4ccccc34)o2)c1
InChIKey: IFLWENXGEYXGDD-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 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 374.48, ALogP 5.55, HBA 3, HBD 2, PSA 50.19, QED 0.4
Compound (SMILES): COc1cccc(N2CCN(C3CCN(C(=O)c4cnn5c4OCCC5)CC3)CC2)c1
InChIKey: NEFALRCMBASEBN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 425.53, ALogP 2.1, HBA 7, HBD 0, PSA 63.07, QED 0.75
Compound (SMILES): CCC(CC)(c1ccc(Cl)cc1)c1cnc2c(NS(C)(=O)=O)cccn12
InChIKey: XWIAXIZHACLGGL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.92, ALogP 4.47, HBA 4, HBD 1, PSA 63.47, QED 0.67
Compound (SMILES): NC(=O)c1sc2c([n+]1[O-])C(SC[C@H](N)C(=O)O)C(C(F)(F)F)=CC2[N+](=O)[O-]
InChIKey: BYQNDYOTPWGHJF-JZMYEYFNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.37, ALogP 0.49, HBA 8, HBD 3, PSA 176.49, QED 0.19
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)N[C@@H](CC(=O)O)c1cn([C@@H](Cc2ccccc2)C(N)=O)nn1
InChIKey: OIAWYZJYOJTBQG-RWHIJFOFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1409.52
Compound (SMILES): CC(C)(C)c1ccc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
InChIKey: LPYCWSBXMLHHLW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant human Pin1 (Met1 to Glu163 residues) expressed in Escherichia coli using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition and measured for 90 secs by protease-coupled assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.53, ALogP 6.17, HBA 4, HBD 1, PSA 64.35, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C
InChIKey: JYURWJVMBLLNGO-FJZBEGGKSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1695.01
Compound (SMILES): COc1ccc2c(c1)O[C@@H](c1ccccc1)C[C@@H]2n1ccnc1
InChIKey: JEQHTTKNYWNYDK-ZWKOTPCHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 306.37, ALogP 4, HBA 4, HBD 0, PSA 36.28, QED 0.73
Compound (SMILES): Nc1c(C(=O)N[C@@H]2CCCc3c(OCc4ccccc4)cccc32)[nH]c(=O)[nH]c1=O
InChIKey: DZBXQBHHXZDUJS-MRXNPFEDSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of recombinant human endothelial lipase expressed in African green monkey COS7 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 406.44, ALogP 2.03, HBA 5, HBD 4, PSA 130.07, QED 0.52
Compound (SMILES): c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: XVPLFTQUQMWPKC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human N-terminal His6-tagged PDE10A2 catalytic domain expressed in Escherichia coli BL21(DE3) RIL cells using 3',5'-cGMP as substrate by colorimetric assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 286.33, ALogP 4.36, HBA 3, HBD 0, PSA 35.01, QED 0.56
Compound (SMILES): O=C(CCN[C@@H]1C[C@H]2CNC[C@H]2C1)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: PDWLKCUMMHHGJI-ZSHCYNCHSA-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 467.66, ALogP 3.59, HBA 7, HBD 4, PSA 78.08, QED 0.45
Compound (SMILES): C[C@](O)(Cn1ccc2nc(C#N)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: JPKQFENARBTZDY-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 686 nM (pChEMBL 6.159999847412109)
Descriptors: MW 413.36, ALogP 3.19, HBA 6, HBD 2, PSA 114.73, QED 0.68
Compound (SMILES): N#Cc1ccc2c(c1)SC(=S)N1CCN=C21
InChIKey: KOBXGDPSXGREFC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 245.33, ALogP 2.01, HBA 4, HBD 0, PSA 39.39, QED 0.66
Compound (SMILES): Cc1nnc2sc3c(NCc4ccco4)nn(C)c3c2c1C
InChIKey: FQBQMQODLBWMKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of Gqi5-fused human M4 AChR assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.39, ALogP 3.4, HBA 7, HBD 1, PSA 68.77, QED 0.63
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(N)cc4)CC3)cc2)O1
InChIKey: OKOUKECKRSIQIW-SQHAQQRYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 514.45, ALogP 5.57, HBA 6, HBD 1, PSA 60.19, QED 0.43
Compound (SMILES): O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(S)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GQNRDWAOABGWGP-KQYNXXCUSA-N
Target: P2X purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51575
Assay: Agonist activity at human P2X1R expressing CHO cells assessed as reduction in intracellular Ca2+ influx pretreated with Fluo-4 for 1 hr followed by compound addition and further incubated for 30 mins in presence of ATP by multimode plate reader analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 524.23, ALogP -0.92, HBA 14, HBD 7, PSA 253.11, QED 0.13
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)NS2(=O)=O)c1ccc(Cl)cc1
InChIKey: ZFBVUFNMKSTGRF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 336.76, ALogP 2.02, HBA 4, HBD 2, PSA 92.34, QED 0.88
Compound (SMILES): O=C(Cc1ccccn1)Nc1nnc([C@H]2CC[C@H](c3nnc(NC(=O)Cc4ccccn4)s3)C2)s1
InChIKey: AGGLFYIKNHWBEV-GJZGRUSLSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) assessed as NADH formation using 1.8 to 13 mM glutamine as substrate preincubated for 60 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 506.62, ALogP 3.59, HBA 10, HBD 2, PSA 135.54, QED 0.37
Compound (SMILES): CCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: PTBAZWDNJXEWIZ-ODLJRUCYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 809.23, ALogP 11.35, HBA 5, HBD 3, PSA 121.8, QED 0.07
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(F)c(-c2ccccc2)n1
InChIKey: TWYOKEDUASTWTL-QGZVFWFLSA-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 430.48, ALogP 2.74, HBA 5, HBD 3, PSA 111.63, QED 0.16
Compound (SMILES): CCN(CC)C(=O)Oc1ccc(C(=O)Nc2cccc3cc[nH]c23)cc1
InChIKey: WCGIKJOMEYPSIP-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of recombinant rat GluN1/GluN2C expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced current response at -40 mV holding potential by two-electrode voltage clamp method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.41, ALogP 4.26, HBA 3, HBD 2, PSA 74.43, QED 0.72
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@H]5C[C@@H]4CN5)cc3)sc2n1
InChIKey: VSUINSXMIMTYLR-NVXWUHKLSA-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 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1
InChIKey: RLATVRWIMQNEFC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of N-terminal His-tagged striatal-enriched protein tyrosine phosphatase (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of p-nitrophenyl phosphate substrate hydrolysis at pH 7 measured by plate reader method
Measurement: IC50 = 70700 nM (pChEMBL 4.150000095367432)
Descriptors: MW 349.41, ALogP 3.19, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4C(N)=O)[C@H](C)C3)cnc12
InChIKey: JKZNLMXBTKKIJC-GNBIQWSPSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 516.48, ALogP 4.22, HBA 7, HBD 1, PSA 93.17, QED 0.55
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl.Cl
InChIKey: YYGIQOQIKYIKGZ-SBBZLISDSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 457.62, ALogP 5.2, HBA 4, HBD 1, PSA 68.45, QED 0.45
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(OC)c(F)c12
InChIKey: ZONNJVAMPATABV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed in HEK293 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 259.28, ALogP 3.2, HBA 3, HBD 1, PSA 42.84, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3Cl)NC(=O)c3ccccc3)cccc12
InChIKey: SZSHQRRYWXYOMA-SANMLTNESA-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 564.11, ALogP 5.55, HBA 4, HBD 3, PSA 104.37, QED 0.26
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](CCC(N)=O)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(N)=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)N[C@@H](CCC(N)=O)C(=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
InChIKey: SGEMOMRHUXTMFM-YIIYVHIOSA-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 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3919.41
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccccc2COc2ccc(OC3CCNCC3)cc2)ccc1O.Cl
InChIKey: ZYTOOBSCVFGQBC-FTPOTTDRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP as substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.56, ALogP 4.76, HBA 6, HBD 3, PSA 89.05, QED 0.39
Compound (SMILES): CCN(c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cc(F)c(OC)c(C(=O)NC2(c3ncccn3)CC2)c1)S(C)(=O)=O
InChIKey: GNVCMYILVHMRRT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 2a JFH1 NS5B RNA dependent RNA polymerase infected in human HuH7 replicon cells after 3 days by luciferase reporter gene assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 675.71, ALogP 5.41, HBA 8, HBD 2, PSA 143.73, QED 0.2
Compound (SMILES): N=C(N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccc(C(F)(F)F)cc1
InChIKey: JLGLNILBTHPYHQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonist activity at histamine H1 receptor in guinea pig ileum preincubated for 5 mins followed by histamine addition during 30 mins equilibration period with washing every 10 mins
Measurement: Kd = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 547.71, ALogP 5.83, HBA 4, HBD 2, PSA 68.82, QED 0.16
Compound (SMILES): COc1cc(N2CC(NC(=O)c3ccc4nnc(C)c(C)c4c3)C2)c(Cl)cn1
InChIKey: PIAJWVKYPWXIEB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization incubated with EC20 ACh for 140 secs and subsequent EC80 Ach addition further incubated for 120 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.87, ALogP 2.92, HBA 6, HBD 1, PSA 80.24, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC
InChIKey: BFGSNXDOSDEWHG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at recombinant rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced intracellular calcium accumulation preincubated for 5 mins followed by icilin addition by Fluo-4-AM probe-based spectrofluorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.46, ALogP 2.81, HBA 5, HBD 2, PSA 78.05, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3c(C)oc(C)c3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: NZDOBUHEUQYFNJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as reduction in kynurenine production incubated for 24 hrs relative to control
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 491.63, ALogP 7.33, HBA 4, HBD 3, PSA 94.81, QED 0.29
Compound (SMILES): Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccc(CN2CCCCCC2)c1
InChIKey: FVPXQKCEJHRCRK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 473.55, ALogP 4.41, HBA 7, HBD 2, PSA 83.28, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CC4CCC(C3)N4C)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: ATAVDDXBOFYKRJ-ZUOMXFFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 553.71, ALogP 4.28, HBA 7, HBD 0, PSA 77.81, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)cc2)cc1
InChIKey: APPQCNILPLGSEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 508.33, ALogP 4.19, HBA 5, HBD 4, PSA 120.92, QED 0.39
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](CC2CCCCC2)NC(=O)CCCCCCCCCCCNC1=O
InChIKey: REVGYVPDCBBGLM-DPZBCOQUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human placenta CatD using Abz-Lys-Pro-Ala-Glu-Phe-Nph-Ala-Leu as substrate preincubated for 10 mins followed by substrate addition and measured by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.73, ALogP 4.36, HBA 4, HBD 4, PSA 107.53, QED 0.47
Compound (SMILES): Cc1cnc(Nc2ccccc2)nc1-c1cc2c(o1)CCN(C(=O)CC#N)C2
InChIKey: LDNZJTDKNJMMLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using TK-substrate-biotin as substrate preincubated for 5 mins followed by substrate addition and measured by 30 mins by HTRF assay
Measurement: IC50 = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 373.42, ALogP 3.59, HBA 6, HBD 1, PSA 95.05, QED 0.75
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CC2CCCN(Cc3nc4ccccc4[nH]3)C2)c1
InChIKey: ZFTUVGFPUSGIEI-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 57770 nM (pChEMBL 4.239999771118164)
Descriptors: MW 447.52, ALogP 3.14, HBA 6, HBD 2, PSA 91.73, QED 0.45
Compound (SMILES): FC(F)(F)c1ccc(CNC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KAYKWKOWEOGULE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte acetylcholinesterase using acetylthiocholine iodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 348.41, ALogP 4.46, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): O=C(O)CC1Cc2ccc(-c3cc(F)cc(Cl)c3)cc2N1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: BMMYCRRAYKWVHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled biotinylated RORgammaT LBD (unknown origin) assessed as induction of biotinylated SRC-1 peptide recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 513.9, ALogP 5.76, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)O)cc21
InChIKey: KTPYOTKTDCLZHR-GOSISDBHSA-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 429.52, ALogP 3.45, HBA 5, HBD 3, PSA 87.38, QED 0.42
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCc2c(sc3ncnc(Nc4cccc(Cl)c4)c23)C1
InChIKey: SQSOGWPVULTVHC-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 501.98, ALogP 4.74, HBA 8, HBD 1, PSA 118.33, QED 0.31
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccccc2)s1
InChIKey: MWHQQWNHUURCGY-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.36, ALogP 3.25, HBA 4, HBD 1, PSA 51.22, QED 0.82
Compound (SMILES): CC(C)OC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccc(F)c(F)c3)nn2C)cc1
InChIKey: FJHSHIMGONXXPI-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 250 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 505.54, ALogP 3.58, HBA 7, HBD 1, PSA 107.36, QED 0.47
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nc3c(c(-c4cn(C)c5ccccc45)n2)CS(=O)(=O)CC3)c(OC)cc1N(C)CCN(C)C
InChIKey: UUCKDCIVSFGIHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 638.19, ALogP 4.55, HBA 10, HBD 2, PSA 121.69, QED 0.24
Compound (SMILES): N/C(=N\O)c1cccc(/C=C/c2ccc(O)c(-c3ncccn3)c2)c1
InChIKey: TVLMGPXWSYTQOZ-AATRIKPKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.36, ALogP 3.11, HBA 5, HBD 3, PSA 104.62, QED 0.22
Compound (SMILES): CC(C)CN1C(=O)/C(=C/c2c(NCCc3ccccc3)nc3ccccn3c2=O)SC1=S
InChIKey: STTUNCQCZXGXKW-RGEXLXHISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cells incubated for 50 mins by radioligand binding assay
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 464.62, ALogP 4.21, HBA 7, HBD 1, PSA 66.71, QED 0.42
Compound (SMILES): Cc1cncc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)c(=O)n(CCCO)c(=O)n3C)c1
InChIKey: FQANRKMEXUZLPB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 466.93, ALogP 3.22, HBA 8, HBD 1, PSA 99.24, QED 0.45
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](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: JIUPKEHUZAWDHO-RNLUVVLZSA-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 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1571.76
Compound (SMILES): O=C(c1cc(-c2ccc(=O)[nH]c2)on1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: WVSHWZGIXXFRSR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]-ifenprodil from NR2B receptor in rat brain cerebral cortex membranes incubated for 120 mins by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.82, ALogP 2.65, HBA 5, HBD 1, PSA 82.44, QED 0.75
Compound (SMILES): CCCNNC(=O)c1ccc(CNCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: VULGAHZSDLRTRK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human C-terminal GST/His-tagged HDAC3 (1 to 428 residues) co-expressed with human N-terminal GST-tagged NCOR2 (395 to 489 residues) in baculovirus infected Sf9 cells using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based micro plate reader analysis
Measurement: IC50 = 96.71 nM (pChEMBL 7.010000228881836)
Descriptors: MW 297.4, ALogP 2.62, HBA 3, HBD 3, PSA 53.16, QED 0.52
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(F)cc21
InChIKey: RRAJOFHYFGVJRK-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 346.41, ALogP 4.48, HBA 3, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)[nH]c3ccc(Cl)cc32)c1
InChIKey: VWFPTHLMPIVICG-UHFFFAOYSA-N
Target: Chromodomain Y-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y232
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL (1 to 60 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 316.74, ALogP 2.87, HBA 4, HBD 1, PSA 64.09, QED 0.75
Compound (SMILES): CCn1ccc(NC(=O)c2ccc3nc(C(O)(c4ccccc4)c4ccccc4)n(CC)c3c2)n1
InChIKey: UVXGKVBBQZUHCX-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 465.56, ALogP 4.81, HBA 6, HBD 2, PSA 84.97, QED 0.36
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
InChIKey: RQBDYYJQGOGHRD-GDUXWEAWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 593.72, ALogP 7.11, HBA 6, HBD 3, PSA 71.62, QED 0.18
Compound (SMILES): Cc1cc(=O)c(O)cn1C1CCN(C)CC1
InChIKey: CDIBSOVWKVVQLU-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of 8-histidine tagged influenza virus H1N1 N-terminal PA endonuclease expressed in Escherichia coli BL21 cells using single-stranded 5'-FAM fluorophore/3'-TAMRA quencher)-labeled 17-mer ssDNA-oligomer substrate measured over 45 mins by FRET analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 222.29, ALogP 1.13, HBA 4, HBD 1, PSA 45.47, QED 0.77
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)c(CCC(=O)Nc3ccc(Cl)cc3)c2C)n1
InChIKey: ZAIYBBDZRVKZFT-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.86, ALogP 3.11, HBA 5, HBD 2, PSA 92.67, QED 0.71
Compound (SMILES): COc1ccccc1CNC(=O)C1CCN(Cc2ccccc2)CC1
InChIKey: AKPJVCDMRATSMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.45, ALogP 3.22, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): CC1(C)CC(=O)c2c(nc3c(c(C#N)cn3Cc3ccccc3)c2-c2cccc(Cl)c2)C1
InChIKey: DXJSVSFYJXKGMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 RT using 17-mer DNA/Alexa Fluor 488 5'-end labeled DNA/Alexa Fluor 555-aha-dUTP as primer/template/substrate preincubated for 10 mins followed substarte addition measured after 30 mins by FRET assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 439.95, ALogP 6.43, HBA 4, HBD 0, PSA 58.68, QED 0.37