lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cnccc1-c1nc(NCCCc2nnn[nH]2)c2ccncc2n1
InChIKey: NUNIVFPHSPPLFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 367.8, ALogP 2.3, HBA 8, HBD 2, PSA 118.05, QED 0.5
Compound (SMILES): COc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: MDDDAYFWAQDGRP-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.45, ALogP 4.05, HBA 6, HBD 0, PSA 51.89, QED 0.51
Compound (SMILES): CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Cl)cc1
InChIKey: IUTFNAAZZLIBQX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.06, ALogP 3.81, HBA 9, HBD 2, PSA 128.22, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)c(C)c1
InChIKey: FKZAZLZCCMGXMF-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 284.36, ALogP 2.19, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): O=c1cc(OCCCCN2CCN(c3ccccn3)CC2)c2ccccc2o1
InChIKey: MEWGZATZSHHDTE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of acetylcholinesterase in Albino LACA mouse brain homogenates using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 37550 nM (pChEMBL 4.420000076293945)
Descriptors: MW 379.46, ALogP 3.17, HBA 6, HBD 0, PSA 58.81, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCOc4nonc4[S+]([O-])c4ccccc4)cc3)cc1)CC2
InChIKey: ZNYYHYCVVJWSNX-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.72, ALogP 5.94, HBA 9, HBD 0, PSA 102.14, QED 0.13
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1C
InChIKey: AIXYUULQCJXVIJ-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 427.51, ALogP 3.99, HBA 6, HBD 2, PSA 95.06, QED 0.5
Compound (SMILES): Cc1ccc([C@H](NC(=O)[C@H](C)CS)B(O)O)cc1
InChIKey: JPGSBBIDSWFANO-KOLCDFICSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 267.16
Compound (SMILES): Cc1cnc(NC(=O)NCCOc2ccc(Cl)c(C)c2)s1
InChIKey: JNLASYKKHWVUGT-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 325.82, ALogP 3.61, HBA 4, HBD 2, PSA 63.25, QED 0.83
Compound (SMILES): COc1cc(Cl)cc(Cl)c1C(=O)N1CCC2(CCC2)C1
InChIKey: BYLDRYZCFIBIHH-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.21, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): COc1ncc(F)cc1C(=O)Nc1cnc(C(=O)N(C)C)cc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: QZRRMYLTNPTUQX-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 529.52, ALogP 3.9, HBA 7, HBD 1, PSA 96.89, QED 0.5
Compound (SMILES): FC(F)(F)c1cccc(-n2nccc2-c2ccc3nnn(-c4ccc5cn[nH]c5c4)c3c2)c1
InChIKey: GITOXCOFIDPNCA-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 445.41, ALogP 5.17, HBA 6, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1
InChIKey: SHLQVLRMBLLDMG-AATRIKPKSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.33, ALogP 2.48, HBA 4, HBD 2, PSA 81.67, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)NC2CCN(C#N)C2)cc1
InChIKey: OEFLRUHQLFMJQR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 65.36, QED 0.88
Compound (SMILES): Cc1nc2ccccc2n1CCCCCC(=O)Nc1ccc(O)c2ncccc12
InChIKey: NCYPGQPWJXZKOX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 using thiopeptide as substrate preincubated for 30 mins followed by substrate addition and measured every mins for 20 min by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.47, ALogP 4.8, HBA 5, HBD 2, PSA 80.04, QED 0.35
Compound (SMILES): N#Cc1ncncc1-c1nc2cc(F)c(F)cc2n1C1CC1
InChIKey: MTCUYIDMCAXZRH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 297.27, ALogP 2.98, HBA 5, HBD 0, PSA 67.39, QED 0.73
Compound (SMILES): NC(=O)c1ccc(C2c3ccsc3CCN2C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: QRMNWAFKNMZJQT-UHFFFAOYSA-N
Target: Lutropin-choriogonadotropic hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P22888
Assay: Antagonist activity at human luteinizing hormone receptor assessed as reduction in agonist-induced cAMP production preincubated for 20 mins followed by agonist solution addition after 60 mins by cell based TR-FRET assay
Measurement: IC50 > 16500 nM (pChEMBL 4.7829999923706055)
Descriptors: MW 446.36, ALogP 5.33, HBA 3, HBD 2, PSA 75.43, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCSC)NC1=O
InChIKey: ZHIABBLPQJDQFB-SAGSWRIDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2942.63
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc3[nH]ncc3c2)c2ncc(-c3ccc(N)cc3)cc21
InChIKey: PSDSXHNOKLNQQL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in Sf9 cells using acetyl Co-A as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by RapidFire-Mass spectrometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 410.48, ALogP 5, HBA 5, HBD 3, PSA 101.62, QED 0.36
Compound (SMILES): C=C[C@H]1COC(=O)C2=CN3CCc4c([nH]c5cccc(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)c45)[C@@H]3C[C@H]21
InChIKey: IOINNCPOJWDQQN-VSPRGVPHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 30 mins by Ellman's method
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 498.53, ALogP 0.51, HBA 9, HBD 5, PSA 144.71, QED 0.3
Compound (SMILES): Cl.N=C(N)c1ccc(OCc2ccc3c(c2)B(O)OC3)cc1
InChIKey: FYNCPVSOHDGBNL-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human recombinant 6His-Q-FLAG-tagged KLK5 expressed in baculovirus infected Sf9 insect cells using (Tos-Gly-Pro-Arg)2[R110].2TFA as substrate measured at 30 secs interval for 5 mins by FLINT assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.11
Compound (SMILES): CC(=O)n1nc(-c2ccc(C)cc2)nc1-c1ccccc1
InChIKey: OJOSAEZNLXKDQZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 277.33, ALogP 3.58, HBA 4, HBD 0, PSA 47.78, QED 0.72
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)ccnc3C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
InChIKey: HKLAHDPYEAJDJT-KRWDZBQOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.61, ALogP 4.48, HBA 8, HBD 1, PSA 104.45, QED 0.36
Compound (SMILES): CCN(CC(C)(C)O)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F
InChIKey: YSVMDIPCJYYNRW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2B adenosine receptor expressed in HEK293 cell membranes after 60 mins by radioligand displacement assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 449.5, ALogP 2.74, HBA 7, HBD 1, PSA 84.54, QED 0.7
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)c1
InChIKey: KGWGYQIMJXZJKX-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 508.5, ALogP 5.67, HBA 6, HBD 2, PSA 89.27, QED 0.35
Compound (SMILES): O=C(NO)c1cc(F)c(Cn2nnc(-c3ccco3)n2)c(F)c1
InChIKey: KVIGMGRUSRSDGB-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 321.24, ALogP 1.38, HBA 7, HBD 2, PSA 106.07, QED 0.56
Compound (SMILES): CC(C)C1=CC2=C(C(=O)C1=O)[C@@]13CCCC(C)(C)[C@@H]1CC2OC3=O
InChIKey: MWAYCDXOVYWQPR-RXWSBMROSA-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 = 473 nM (pChEMBL 6.329999923706055)
Descriptors: MW 328.41, ALogP 3.16, HBA 4, HBD 0, PSA 60.44, QED 0.42
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3ccc[nH]c3=O)nc21
InChIKey: FKGPSMOTAPKNHV-SECBINFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in Sf1 cells using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 367.34, ALogP 1.69, HBA 7, HBD 3, PSA 121.35, QED 0.5
Compound (SMILES): Cn1nc(O)c(C(=O)O)c1COc1cccc(C(F)(F)F)c1
InChIKey: ZOSMQYUVHWSYCZ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q54A96
Assay: Inhibition of Plasmodium falciparum recombinant N-terminal His6-tagged DHODH (159-569 residues) expressed in Escherichia coli BL21(DE3) using DHO as substrate measured every min for 5 mins by DCPI dye-based photometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 316.24, ALogP 2.42, HBA 5, HBD 2, PSA 84.58, QED 0.9
Compound (SMILES): Ic1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: ZDRAISAWZCJVCR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.26, ALogP 5.65, HBA 3, HBD 1, PSA 37.81, QED 0.43
Compound (SMILES): CN1CCC[C@H]1COc1cc(COc2cccc(Cl)c2)on1.Cl
InChIKey: CMXCUMWCNKVIRA-ZOWNYOTGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H]-pentazocine from rat brain sigma1 receptor by PDSP assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 322.79, ALogP 3.38, HBA 5, HBD 0, PSA 47.73, QED 0.82
Compound (SMILES): O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cc3ccccc3cc12
InChIKey: OJDONAKWVIGRFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human Aldose reductase
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 469.44, ALogP 4.85, HBA 6, HBD 1, PSA 85.08, QED 0.38
Compound (SMILES): COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCCC1C
InChIKey: LUIIWRXBDIWOSW-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 615.67, ALogP 6.9, HBA 7, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): O=C(NCc1ccccn1)c1coc(CCNCCc2nc3c(F)cccc3[nH]2)n1
InChIKey: FJYGLVAUCJUGBZ-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): CC(C)(C)c1cccc(Nc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: YSNUUAYHDXLGOA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 353.47, ALogP 6.34, HBA 3, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CC(C)(C)CNC(=N)Nc1ccc2c(c1)CCN2Cc1ccc(F)cc1
InChIKey: JTICWTQVCACDPY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation using arachidonic acid as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 354.47, ALogP 4.37, HBA 2, HBD 3, PSA 51.15, QED 0.56
Compound (SMILES): O=C(O)c1cccc(CSc2nc(-c3cccs3)c(Br)c(=O)[nH]2)c1
InChIKey: TZERFWGKJFPBEM-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human recombinant ACMSD1 expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in conversion of 3-OH-anthranilic acid into ACMS by spectrophotometry
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 423.31, ALogP 4.25, HBA 5, HBD 2, PSA 83.05, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: RAIAORGFMNXPOV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin) using Fos-Nfluc, Cfluc-kinase and rabbit reticulate lysate system after 1 hr by split luciferase assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 398.49, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.59
Compound (SMILES): COc1cc(C(F)(F)C(=O)N2CCC[C@H]2C(=O)OCCCc2cccnc2)cc(OC)c1OC
InChIKey: HSDTZYVQXVNSLK-SFHVURJKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of His6 tagged human FKBP12 expressed in Escherichia coli BL21(DE3) cells using succinylALPF-p-nitroanilide as substrate by fluorescence polarization method
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 478.49, ALogP 3.37, HBA 7, HBD 0, PSA 87.19, QED 0.38
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N(C)C(=O)[C@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KEQKSJZXAMPQNA-VJSPYQHWSA-N
Target: Integrin alpha-V/beta-8 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26012
Assay: Inhibition of LAP binding to human integrin alphavbeta8 receptor after 1 hr by solid-phase binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 865.05, ALogP -2.66, HBA 11, HBD 11, PSA 340.44, QED 0.05
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCCNCC1
InChIKey: GOHDRFMFMTWCFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 433.49, ALogP 2.46, HBA 8, HBD 3, PSA 101.1, QED 0.58
Compound (SMILES): COc1cccc(F)c1-n1cc(-c2ccccc2S(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: AJKVQLBUBVGRBS-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 424.46, ALogP 3.5, HBA 7, HBD 1, PSA 100.1, QED 0.49
Compound (SMILES): CC(=O)N1CCC(c2nn(C)cc2CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)CC1
InChIKey: PTTJTULFJBBOCP-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.46, ALogP 2.89, HBA 6, HBD 0, PSA 70.91, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccccc1
InChIKey: SWDRBTHEZXSKDO-CQSZACIVSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 305.38, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3CC(=O)C3)c2)[nH]1
InChIKey: NOFDHRIZWLPUBW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 396.45, ALogP 3.92, HBA 5, HBD 2, PSA 87.74, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccc(NC(=O)c2cc3ccccc3o2)cc1
InChIKey: ALQIZRCPSILFNQ-UHFFFAOYSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of His-tagged PCSK9 (unknown origin) binding to recombinant LDLR-AB domain (unknown origin) by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.49, ALogP 6.75, HBA 5, HBD 2, PSA 97.37, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: OFVGKXFXLBWMEA-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.21, ALogP 4.01, HBA 4, HBD 1, PSA 89.31, QED 0.66
Compound (SMILES): CC[C@H]1c2cc(OC)ccc2OC[C@@]1(C)N
InChIKey: QTKHCKFFZZANPG-WCQYABFASA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human recombinant 5-HT1A expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 221.3, ALogP 2.3, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CS(=O)(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)cc3cccnc23)c1O
InChIKey: HVHOOKABEVVVMP-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged WDR5 (unknown origin) (22 to 334 residues) expressed in Escherichia coli BL21(DE3) shaken for 2 mins and incubated for 60 mins by fluorescence polarization assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 491.77, ALogP 3.56, HBA 6, HBD 2, PSA 113.43, QED 0.54
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]2[C@@H]3CCCC[C@H]3C=C[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: FKZLRZTWDCCTGF-APMODGHASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 633.78, ALogP 6.39, HBA 7, HBD 1, PSA 111.6, QED 0.21
Compound (SMILES): Nc1ncncc1COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O
InChIKey: IUNRSKMGXPGSKA-BNCCVWRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 457.31, ALogP 3.83, HBA 8, HBD 2, PSA 111.22, QED 0.57
Compound (SMILES): O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=S)cc1
InChIKey: PASWUUGFZJSQDJ-DHDCSXOGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages incubated for 30 mins by immunoblotting analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.51, ALogP 5.61, HBA 4, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CN(C)c1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: KDLJUZLYYLSTHJ-ORXWAGORSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 mins by TLC scanner-based analysis relative to control
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.33, ALogP -0.15, HBA 9, HBD 3, PSA 117.01, QED 0.61
Compound (SMILES): Cc1cnc(C[S@@+]([O-])c2nc3ccccc3[nH]2)c(C)c1OCC(F)(F)F
InChIKey: FPVRBOKLMQOBQO-AREMUKBSSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of StrepTag-tagged human SARM1 TIR (561 to 724 residues) expressed in NRK1-HEK293T cells assessed as reduction in NADase activity by measuring NAD depletion pre-incubated up to 120 mins before NAD+ addition and further incubated for 60 mins by HPLC analysis
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 383.39, ALogP 3.82, HBA 4, HBD 1, PSA 73.86, QED 0.68
Compound (SMILES): C/C=C/C(=O)Nc1cccc(N2CC[C@@H](NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)C2)c1.O=C(O)C(F)(F)F
InChIKey: YNQZPZJSIATGDF-WOQRJVAFSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.41, ALogP 4.49, HBA 5, HBD 4, PSA 119.22, QED 0.34
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1C(F)(F)F
InChIKey: DRRQLXBFQLEVCU-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 344.74, ALogP 2.13, HBA 3, HBD 1, PSA 66.48, QED 0.85
Compound (SMILES): CCCCC(=O)O[C@H]1C[C@@H]2C[C@H]3[C@](NC)(CN2[C@@H](C)C1)C[C@]1(C(=O)Nc2c(C(=O)[C@H]4OC4(C)C)cccc21)[C@]3(C)C=O
InChIKey: ZSVWJJBSLMNNAT-VHGJHGAFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor expressed in CHO cells incubated for 40 min by liquid scintillation counting analysis
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 579.74, ALogP 3.78, HBA 8, HBD 2, PSA 117.34, QED 0.21
Compound (SMILES): Cl.Cn1cc2c(nc(NCCCCN)n3nc(-c4ccco4)nc23)n1
InChIKey: KZNXLRAWLGDIDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human adenosine A1 receptor expressed in CHO cells by radioligand competition analysis
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 326.36, ALogP 1.42, HBA 9, HBD 2, PSA 112.09, QED 0.52
Compound (SMILES): O=C(NCCCN1CCOCC1)C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1
InChIKey: ILJVOKWBKZNMKQ-WOJGMQOQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of avian influenza A virus neuraminidase using fluorescent substrate preincubated for 10 mins followed by substrate addition and incubated for 30 mins by fluorescence assay
Measurement: IC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 379.37, ALogP -0.41, HBA 8, HBD 3, PSA 146.4, QED 0.19
Compound (SMILES): Cc1nc(NCc2ccc(/C=C/C(=O)NO)cc2)cc2c1[nH]c1ccccc12
InChIKey: YKMSDZOIPPSUEU-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (Ac)-AMC as substrate incubated for 60 mins and measured after 30 mins by fluorescence assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.43, ALogP 4.16, HBA 4, HBD 4, PSA 90.04, QED 0.24
Compound (SMILES): COc1cc(N2CCN(CCCCCOc3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2
InChIKey: ZWKUCDGDWCSXJF-QJDYDKQLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 742.92, ALogP 6.4, HBA 8, HBD 2, PSA 111.65, QED 0.13
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: BXBAQJHURQMVAG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 349.76, ALogP 4.47, HBA 2, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): C[C@H]1/C=C/CC(=O)OCCC(Oc2ccc3c(c2)OCO3)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
InChIKey: VTETVAGUQWJMEH-BWUORNCRSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 609.68, ALogP 4.76, HBA 7, HBD 3, PSA 127.98, QED 0.22
Compound (SMILES): O=c1cc(-c2ccnc(Nc3cc[nH]n3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1
InChIKey: JTXMIZCNADXADW-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 9610 nM (pChEMBL 5.019999980926514)
Descriptors: MW 426.84, ALogP 3.15, HBA 7, HBD 3, PSA 108.72, QED 0.44
Compound (SMILES): Cc1cc(F)cc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: KCCHUDANIWRWFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 312.34, ALogP 3.27, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: WXZWNCCNUXGJEF-DJKKODMXSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 1536.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 430.41, ALogP 0.17, HBA 10, HBD 3, PSA 201.49, QED 0.28
Compound (SMILES): CC(O[C@H]1CC[C@]2(CCC(C)(C)CO2)CC1)c1nc(-c2ccc(CS(C)(=O)=O)c(F)c2)no1
InChIKey: RGAVJLDYZJFJIC-TWQFJDDPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells assessed as increase in intracellular cAMP accumulation measured after 30 mins
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 480.6, ALogP 5.02, HBA 7, HBD 0, PSA 91.52, QED 0.57
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](Cc1cccc2ccccc12)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(C)C(N)=O)C(C)C
InChIKey: PSHGJHBREXMOSG-UQOADZGZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1551.82
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O)C(C)C
InChIKey: MZKNUODANVMBEJ-APPHLVLCSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4371.88
Compound (SMILES): CC(C)S(=O)(=O)C(c1nnc(CNS(N)(=O)=O)o1)c1nc2ccc(-c3ccccc3)cc2s1
InChIKey: IWFZFLLOUMQDCZ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of C57BL/6 mouse plasma by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 507.62, ALogP 2.55, HBA 9, HBD 2, PSA 158.14, QED 0.37
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cc(Cl)cc(Cl)c4)c3=O)cc2F)c1Cl
InChIKey: WJSFXKRGEGZUET-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-Met (unknown origin) using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 569.81, ALogP 7.11, HBA 6, HBD 2, PSA 99.24, QED 0.23
Compound (SMILES): CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: XTTIHPZLEXNANF-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 20 mins by luminescence based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): Cc1cc(NC(=O)Cn2cc(-c3ccccc3)nn2)n(C2CCCCC2)n1
InChIKey: KQASIPQPLDSXIN-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 364.45, ALogP 3.59, HBA 6, HBD 1, PSA 77.63, QED 0.75
Compound (SMILES): Cc1nnc2n1-c1sc(C#CC3CCC3)c(Cc3ccccc3)c1COC2
InChIKey: ZFOCAHRXYQEHOU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (44 to 168 residues) by fluorescence polarization assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 375.5, ALogP 4.41, HBA 5, HBD 0, PSA 39.94, QED 0.62
Compound (SMILES): [N-]=[N+]=Nc1cccc(-n2c(COc3ccc(CCCO)cc3)nnc2SC2CCCC2)c1
InChIKey: NLHXGVFGWNBRIO-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) assessed as reduction in ATPase activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 450.57, ALogP 5.75, HBA 7, HBD 1, PSA 108.93, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccc(F)cc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: DFGTUWWGACXQPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 542.62, ALogP 4.52, HBA 9, HBD 2, PSA 111.34, QED 0.28
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cc(Cl)ccc1C(=O)OC)c(=O)n2C
InChIKey: GADOPBUEHNWEIU-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of recombinant human DPP4 expressed in baculovirus infected Sf9 insect cells using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 498.97, ALogP 1.34, HBA 10, HBD 1, PSA 117.38, QED 0.42
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3csc4ccc(Cl)cc34)nc2n1
InChIKey: CORUQGSOQLAIRU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 16170 nM (pChEMBL 4.789999961853027)
Descriptors: MW 536.13, ALogP 6.09, HBA 9, HBD 1, PSA 61.59, QED 0.26
Compound (SMILES): COC(=O)c1ccc(C(=O)c2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: LCXZAGLCUULCPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase polymerase using deoxynucleotide triphosphates and 18 nucleotide DNA primer annealed to 100 nucleotide DNA template after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.23, ALogP -0.21, HBA 7, HBD 2, PSA 118.46, QED 0.46
Compound (SMILES): COc1ccc(C#CC(C)(O)c2nccs2)cc1-c1c[nH]c2cnc(N)nc12
InChIKey: VIAWNOMOHQIVAX-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 391.46, ALogP 2.93, HBA 7, HBD 3, PSA 109.94, QED 0.46
Compound (SMILES): COc1cc(-c2nnc(-c3cc(OC(F)(F)F)ccc3-n3cncn3)o2)ccc1OC1CCC1
InChIKey: UHDQBUUFXYSLNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition for 120 secs followed by L-AP4 addition and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 473.41, ALogP 4.82, HBA 9, HBD 0, PSA 97.32, QED 0.38
Compound (SMILES): c1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cccnc4)c23)cc1
InChIKey: ZGLPOUISTFEHQZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 464.53, ALogP 5.39, HBA 7, HBD 2, PSA 88.19, QED 0.35
Compound (SMILES): Fc1ccc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)cn1
InChIKey: PHOWRYFJQMLGOQ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5HT3R by radioligand displacement assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.44, ALogP 3.47, HBA 6, HBD 0, PSA 46.84, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O
InChIKey: CUGCCHQBEYEGEZ-LGYYRGKSSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate assessed as reduction in dopachrome production after 20 mins by spectrophotometry
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 1017.25
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCN)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)CCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ZGILIBNMLGJOJM-KDTQHHBGSA-N
Target: Ephrin type-A receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54764
Assay: Antagonist activity against human EphA4 receptor assessed as inhibition of binding of alkaline phosphatase-fused ephrin-A5 to immobilized EphA4 Fc by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 1319.54
Compound (SMILES): Cc1cn(CC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)nc1N
InChIKey: FUWOUDHRRXVOID-BJKOFHAPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 586.67, ALogP 1.48, HBA 10, HBD 3, PSA 190.76, QED 0.2
Compound (SMILES): O=C(O)/C=C/c1cc(-c2cccc(CO)c2)ccc1NC(=O)CCc1ccccc1
InChIKey: YDBXDNAZFFMBKQ-SDNWHVSQSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.46, ALogP 4.52, HBA 3, HBD 3, PSA 86.63, QED 0.48
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(F)(F)F)cc2c(=O)nc(N3CCC4(CC3)OC[C@H](C)O4)sc12
InChIKey: REPHTYXPBMRZBE-HNNXBMFYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 C387G mutant using FPR as substrate by Amplex Red dye-based fluorescence assay
Measurement: IC50 < 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 479.52, ALogP 4.81, HBA 7, HBD 0, PSA 56.59, QED 0.53
Compound (SMILES): C=C1[C@H](OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](C)(OC(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)C(C)C
InChIKey: LNVYWYBRLYRTRL-SQYKWSPOSA-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 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 698.76, ALogP 3.64, HBA 13, HBD 1, PSA 185.87, QED 0.25
Compound (SMILES): O=C(NCc1ccccn1)c1cn(CCCCc2nnc(C(=O)NCc3cccc(OC(F)(F)F)c3)s2)nn1
InChIKey: GAJMNOAQYDJVPO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of GAC (unknown origin) using 1 mM glutamine as substrate preincubated for 10 mins by resorufin dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 560.56, ALogP 3.31, HBA 10, HBD 2, PSA 136.81, QED 0.25
Compound (SMILES): CN(C)CCCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3
InChIKey: AUXVWYOFNQORGE-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.49, ALogP 3.02, HBA 6, HBD 1, PSA 100.29, QED 0.44
Compound (SMILES): N=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: KTOHWYNGCILGLH-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: Binding affinity to S100A4 (unknown origin) assessed as inhibition of S100A4/myosin-2A interaction using fluorescein-tagged myosin-2A peptide (1908 to 1923 residues) by fluorescence polarization assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 207.23, ALogP 2.92, HBA 2, HBD 1, PSA 40.92, QED 0.71
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1OC
InChIKey: MJESVESDMFVNSZ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Displacement of (6-FAM)KI(pY)VV from PKMYT1 kinase domain (unknown origin) by fluorescence polarization binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.5, ALogP 3.17, HBA 8, HBD 3, PSA 100.64, QED 0.52
Compound (SMILES): Nc1nnc(N[C@@H]2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)C2)s1
InChIKey: BAXDAMAYKUQWMW-LLVKDONJSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant 6His-tagged GLS1 KGA isoform (unknown origin) (63 to 669 residues) expressed in Escherichia coli using glutamine as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by amplex red staining-based horseradish peroxidase/glutamate oxidase coupled assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 402.51, ALogP 1.84, HBA 10, HBD 3, PSA 121.95, QED 0.57
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3cccnc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O
InChIKey: BFVKKFFBVHUAJT-AAQQYLJGSA-N
Target: Hexokinase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52789
Assay: Inhibition of recombinant human HK2 expressed in Escherichia coli BL21(DE3) using glucose as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by G6PDH/NADP coupled assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.54, ALogP 3.53, HBA 6, HBD 1, PSA 94.59, QED 0.4