lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(=N\NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1Cc1ccccc1)c1ccc(F)cc1
InChIKey: QLRHFKMRLJFEEE-WGOQTCKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 6040 nM (pChEMBL 5.21999979019165)
Descriptors: MW 465.51, ALogP 3.8, HBA 5, HBD 2, PSA 99.07, QED 0.44
Compound (SMILES): C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3c(F)cccc3C2=O)CN1
InChIKey: DQKBYCWEDPITFE-XMSQKQJNSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Induction of intracellular cIAP1 degradation in human MDA-MB-231 cells after 2 hrs
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 578.64, ALogP 3.43, HBA 6, HBD 1, PSA 81.67, QED 0.48
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC4=CC(=O)c5ccccc5C4=O)C3)nc(N)c2cc1OC
InChIKey: ZLHMTVZLNSBOJW-CQSZACIVSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 459.51, ALogP 2.75, HBA 9, HBD 2, PSA 119.67, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(Oc3ccc(O)cc3)c2)cc1
InChIKey: IAMXEHGBSNXDBK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1cccc2cccnc12
InChIKey: KZXNKMHFQLSRAU-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Bos taurus
UniProt: A3KMY8
Assay: Inhibition of bovine liver beta-glucuronidase using p-nitrophenyl-beta-D-glucuronide as substrate preincubated for 30 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 330.32, ALogP 2.91, HBA 6, HBD 0, PSA 99.4, QED 0.41
Compound (SMILES): CCC(CC)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(C)c1
InChIKey: AMEIVCNGERIVGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 377.54, ALogP 4.1, HBA 5, HBD 1, PSA 45.98, QED 0.7
Compound (SMILES): COP(=O)(OC)c1c(C)oc2c1C(=O)c1cccnc1C2=O
InChIKey: DEOSFCSITWFSPH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 321.23, ALogP 1.87, HBA 7, HBD 0, PSA 95.7, QED 0.68
Compound (SMILES): N[C@@H]1CCC[C@H](C(=O)Nc2ccc3[nH]nc(Nc4cccc5ccccc45)c3c2)C1
InChIKey: WKHKPYJZGLRMEQ-DLBZAZTESA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ATG13 binding to full-length ULK1 (unknown origin) expressed in HEK293T cells preincubated for 15 mins followed by human C-terminal FLAG-tagged ATG13 addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.5, ALogP 4.92, HBA 4, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(OC(=O)CSc3nnc(-c4ccc(O)c(O)c4)o3)cc2)cc1
InChIKey: YODIUTJTSFDOLR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 10470 nM (pChEMBL 4.980000019073486)
Descriptors: MW 492.55, ALogP 5.94, HBA 9, HBD 2, PSA 114.91, QED 0.14
Compound (SMILES): Cc1c2c(n(-c3ccc(CC(=O)O)cc3)c1C)CCC(F)(F)C2
InChIKey: HGCBSPPZJAZLDQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Transactivation of human Gal4-fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by dual-glo luciferase assay
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 319.35, ALogP 3.85, HBA 2, HBD 1, PSA 42.23, QED 0.93
Compound (SMILES): COc1cccc(C2NC(=S)Nc3nc4c(c(N)c32)CCCC4)c1
InChIKey: GLVAOWPNTIXLJA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 340.45, ALogP 2.94, HBA 4, HBD 3, PSA 72.2, QED 0.73
Compound (SMILES): O=S(=O)(CC1CC1)NC1CN(c2ccc3c(c2)[C@@H](Cc2ccccc2)[C@@H](N2CCC2)CC3)C1
InChIKey: HVUOXTFZGNSHJD-SXOMAYOGSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.66, ALogP 3.55, HBA 4, HBD 1, PSA 52.65, QED 0.65
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c1.Cl.Cl
InChIKey: OIHQKQVRKYAODZ-TXEPZDRESA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 2.44, HBA 3, HBD 5, PSA 106.79, QED 0.33
Compound (SMILES): NS(=O)(=O)c1ccc([Se]C2CCCCC2)cc1
InChIKey: IGTNDRSNATZZDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 318.3
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(=S)Nc4ccccc4)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: CAQWEGLCPMMQAQ-AJBULDERSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 564.7, ALogP 5.67, HBA 6, HBD 2, PSA 91.62, QED 0.16
Compound (SMILES): CCS(=O)(=O)c1ccc(C(N)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1
InChIKey: BFBMUDSOPGHLKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 473.55, ALogP 3.87, HBA 7, HBD 2, PSA 122.28, QED 0.54
Compound (SMILES): O=C(O)C1CCCN(CCCC=Cc2cccc(N=Nc3cccc4ccccc34)c2)C1
InChIKey: OPYYBKVZCIOLEP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated cells with photoirradiated compound for 25 mins followed by [3H]GABA addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.55, ALogP 6.85, HBA 4, HBD 1, PSA 65.26, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(Cl)c3)cc2)cn1
InChIKey: IXIJKXSIADDKHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 392.85, ALogP 5.17, HBA 3, HBD 3, PSA 83.12, QED 0.52
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3C)s2)cc1
InChIKey: LITCLGNNSURYND-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((2'-methoxy-[1,1'-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator SRC1 peptide recruitment after 1 hr by FRET based LANCE assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.63, ALogP 5.32, HBA 6, HBD 1, PSA 93.2, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: QKIAJKOHCOBJQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): CCC1/C=C/C=C/C[C@H](C)[C@@H](O)[C@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)/C=C/C(=O)OC2[C@@H](C)C(CC1)OC1(CC[C@@H](C)C(C[C@H](C)O)O1)[C@@H]2C
InChIKey: MNULEGDCPYONBU-VVXVDZGXSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Binding affinity to DNMT3A catalytic domain (unknown origin) assessed as inhibition of enzyme-mediated DNA methylation preincubated for 1 hr followed by enzyme addition measured after 1 hr in presence of AdoMet by PAGE analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 791.08, ALogP 5.88, HBA 11, HBD 5, PSA 180.05, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIKey: IFFWROHSTWSEMR-QHCPKHFHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1cccc(Cl)c1
InChIKey: PLRDKYVJLAJHKN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.76, ALogP 6.69, HBA 3, HBD 2, PSA 75.95, QED 0.32
Compound (SMILES): Cl.Cl.NCC#Cc1cccnc1
InChIKey: LQWCMVSWOWMABB-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 132.17, ALogP 0.39, HBA 2, HBD 1, PSA 38.91, QED 0.52
Compound (SMILES): O=C(c1ccc(-c2ccccc2F)o1)N1CCCc2ccccc21
InChIKey: DHWKIMVQENOQMT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 321.35, ALogP 4.68, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): COC(=O)c1c[n+](Cc2cccc(Cl)c2)ccc1CCC(=O)c1ccc(OC)c(OC)c1.[Br-]
InChIKey: OPPQEUQYUMLZKY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 454.93, ALogP 4.3, HBA 5, HBD 0, PSA 65.71, QED 0.27
Compound (SMILES): O=C(CCCCCN(Cc1ccc(F)cc1)c1ncc(C(=O)NCCCn2ccnc2)s1)NO
InChIKey: XYGJYMRXHGHGNB-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 488.59, ALogP 3.37, HBA 8, HBD 3, PSA 112.38, QED 0.18
Compound (SMILES): CC(C(=O)Nc1ncccc1C(F)(F)F)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: WPFCNXQKFRTSBD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 454.37, ALogP 6, HBA 4, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): Clc1ccc(C[n+]2cccc(Cn3c4c(c5ccccc53)CCCC4)c2)cc1.[Cl-]
InChIKey: LVDZIFCKJOMMSY-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 387.93, ALogP 5.56, HBA 1, HBD 0, PSA 8.81, QED 0.41
Compound (SMILES): COc1ccc(COc2ccc(NC(=O)c3ccncc3)cc2C#N)cc1
InChIKey: PVFFCBHROPRGRB-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 by UV spectrophotometric method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 359.39, ALogP 3.79, HBA 5, HBD 1, PSA 84.24, QED 0.72
Compound (SMILES): O=C(CSc1nnc(CNC(=O)c2cccs2)n1-c1ccccc1)Nc1nc2ccccc2s1
InChIKey: SWDDXANZOGTUEB-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.64, ALogP 4.6, HBA 9, HBD 2, PSA 101.8, QED 0.3
Compound (SMILES): COc1nc(Cl)cnc1NS(=O)(=O)c1cccc(Cl)c1C#N
InChIKey: KUNFEKGCDOLQCW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 359.19, ALogP 2.46, HBA 6, HBD 1, PSA 104.97, QED 0.9
Compound (SMILES): Cc1ccc(-c2nc(CN(C)C[C@@H]3Cc4ccccc4O3)c(C)o2)s1
InChIKey: ZABZRGLTVKHOFH-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 4.46, HBA 5, HBD 0, PSA 38.5, QED 0.68
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NCC(C)C)c2ccccc21
InChIKey: DMEVUWVIJOWKKG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 393.44, ALogP 4.32, HBA 5, HBD 3, PSA 100.43, QED 0.58
Compound (SMILES): N[C@H]1CCc2ccc(OCCNS(=O)(=O)c3ccccc3)cc2[C@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: RONZYVMPPULBLR-RDGATRHJSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Displacement of [3H]N-Methyl-SSR504734 from human GlyT1c expressed in cell membranes incubated for 1 hr by liquid scintillation spectrometry
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 505.47, ALogP 4.95, HBA 4, HBD 2, PSA 81.42, QED 0.42
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccccc3N)nc12
InChIKey: ZLMDEBULXZSWIV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) assessed as reduction in biotinylated poly(ADP-ribose) incorporation on to histone protein by ELISA based colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 252.28, ALogP 1.91, HBA 3, HBD 3, PSA 97.79, QED 0.61
Compound (SMILES): Oc1ccc2c(c1)C(c1ccc(OCCN3CCCCC3)cc1)c1c(sc3cc(O)ccc13)C2
InChIKey: ZURAYZPLIXJXFV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin)
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 471.62, ALogP 6.26, HBA 5, HBD 2, PSA 52.93, QED 0.32
Compound (SMILES): Cc1cc(C)c2c(n1)nn1c(/C=C/c3ccc([N+](=O)[O-])cc3)c(C)[nH]c21
InChIKey: AQONGZCDJVMKCL-RMKNXTFCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid substrate by TMPD dye based colorimetry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.38, ALogP 4.21, HBA 5, HBD 1, PSA 89.12, QED 0.44
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCCC(=O)Nc1ccccc1N
InChIKey: QPPPFYWKAIBCMJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 728.76, ALogP 10.12, HBA 5, HBD 3, PSA 109.05, QED 0.09
Compound (SMILES): CCCc1ccc(OCCC(O)CN(C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1
InChIKey: IAVLXWDMCZAZMR-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 470.06, ALogP 5.42, HBA 5, HBD 1, PSA 50.52, QED 0.38
Compound (SMILES): COc1c(C(C)=O)c(=O)oc2ccc(Br)cc12
InChIKey: BAIFLKUQHVHXQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 706.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 297.1, ALogP 2.77, HBA 4, HBD 0, PSA 56.51, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@H](CC1CC1)C(=O)N2CC(=O)O
InChIKey: GRGGHHLZUQKHJW-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 356.38, ALogP 2.94, HBA 5, HBD 1, PSA 92.87, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nc(Sc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1
InChIKey: GFWKCODMWHEMSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) assessed as decrease in Cdc25C phosphorylation at Ser216 by ELISA based spectrophotometric analysis
Measurement: IC50 = 5.55 nM (pChEMBL 8.260000228881836)
Descriptors: MW 601.11, ALogP 6.12, HBA 9, HBD 2, PSA 147.64, QED 0.09
Compound (SMILES): CC1CCCCCCCCCCCCC(=O)N(Cc2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)C(c2c(C(=O)O)[nH]c3cc(Cl)ccc23)C(=O)N1
InChIKey: HKHRKNCTCAAPQL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 755.18, ALogP 10.67, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): Cc1nc(=O)n(Cc2nc3ccccc3n2CCCCO)c2ccccc12
InChIKey: BBEJZRZNYAETCY-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 362.43, ALogP 2.88, HBA 6, HBD 1, PSA 72.94, QED 0.54
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(C(=O)NCCN(C)C)nc5)cc4c32)C1
InChIKey: OSFVJYPOVYNKEO-CALCHBBNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 492.56, ALogP 2.73, HBA 8, HBD 1, PSA 94.28, QED 0.43
Compound (SMILES): COC1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4
InChIKey: MHPDDMNAUJQRSW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 96800 nM (pChEMBL 4.010000228881836)
Descriptors: MW 363.37, ALogP 4.06, HBA 6, HBD 0, PSA 49.39, QED 0.65
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: VCCQJVPQDJVDPL-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 531.99, ALogP 5.8, HBA 5, HBD 1, PSA 79.37, QED 0.33
Compound (SMILES): COc1ccc(C(=O)N(Cc2ccncc2)Cc2cccc(OCCc3ccc(Br)cc3)c2)cc1
InChIKey: AQFNIDGAEDENIM-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GLUT1 in human KMS11 cells over-expressing human GLUT1 assessed as as inhibition of receptor-mediated cell proliferation after 72 hrs by CellTiter-Glo assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 531.45, ALogP 6.32, HBA 4, HBD 0, PSA 51.66, QED 0.24
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: RZKBSKVRXHFGJG-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 545.61, ALogP 5.32, HBA 5, HBD 1, PSA 52.88, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: GSKIEMCFCQSCTJ-KXMWUTRISA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of CXCL12-mediated calcium flux incubated for 25 mins followed by CXCL12 stimulation measured for 90 secs
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 404.6, ALogP 3.99, HBA 4, HBD 2, PSA 54.18, QED 0.79
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NC(C(=O)O)C(C)C)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XPVQAQNKOLGKPP-RUENRELNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.49, ALogP 0.95, HBA 5, HBD 4, PSA 130.75, QED 0.47
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(O)CN3CCN(c4ccccc4C#N)CC3)C2=O)cc1.Cl
InChIKey: RKJCOBOHNHRAJW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 463.54, ALogP 1.52, HBA 7, HBD 2, PSA 109.14, QED 0.6
Compound (SMILES): O=C(Oc1ccccc1)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: HPVAVZCEUFNLCX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.61, ALogP 6.05, HBA 7, HBD 1, PSA 90.93, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccc(=O)[nH]c2=O)cc1
InChIKey: FIFNUJTXJIFDBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 645.5 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.32, ALogP -1.18, HBA 6, HBD 3, PSA 144.12, QED 0.65
Compound (SMILES): CC(=O)O[C@@H]1[C@H](O)[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]32C)[C@@H]2CC(C)(C)C[C@H](O)[C@]12CO
InChIKey: WKTXPPKKOLZKSW-QAQOGBAVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human GST-tagged PTP1B catalytic domain expressed in Escherichia coli BL21 using para-nitrophenyl phosphate as substrate
Measurement: IC50 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 530.75, ALogP 4.83, HBA 6, HBD 3, PSA 104.06, QED 0.35
Compound (SMILES): O=C(O)CCCc1nc2cc(F)c(F)cc2c(=O)[nH]1
InChIKey: GHXLXDYGKDNQDM-UHFFFAOYSA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.22, ALogP 1.61, HBA 3, HBD 2, PSA 83.05, QED 0.88
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O
InChIKey: SIUSHIKWJMTCNI-KXEQMSFWSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1049.25
Compound (SMILES): Oc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: CSAPZGIGQIMGDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 282.35, ALogP 2.08, HBA 5, HBD 3, PSA 60.42, QED 0.75
Compound (SMILES): CCOC(=O)c1cnc2ccc(OCc3ccccc3)cc2c1SC
InChIKey: CLTNRWDCHTWNLP-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 353.44, ALogP 4.71, HBA 5, HBD 0, PSA 48.42, QED 0.47
Compound (SMILES): CCOC(=O)c1cc2ccc(OCCCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)cc2oc1=O
InChIKey: HDMAYLYHDNPDSV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 588.75, ALogP 5.14, HBA 11, HBD 1, PSA 125.55, QED 0.1
Compound (SMILES): CCS/C(Nc1ccccc1)=C(\C#N)C(=O)N/N=C\c1ccc(Cl)cc1Cl
InChIKey: FJDYQEMGLNJPOQ-QONCJSKOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 419.34, ALogP 5.04, HBA 5, HBD 2, PSA 77.28, QED 0.29
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Br)cc2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NNIJYDNWDQFCMO-XUVXKRRUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 452.39, ALogP 2.8, HBA 4, HBD 3, PSA 93.45, QED 0.57
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1cnc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)n1C)C(C)C
InChIKey: ISPQTKAKWATNRL-FQEVSTJZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 512.61, ALogP 2.59, HBA 7, HBD 3, PSA 121.77, QED 0.32
Compound (SMILES): COc1cc(-c2cnc3c(N4CCNC(=O)C4)snc3c2)ccc1N
InChIKey: DYDYXFWJIJADDV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.42, ALogP 1.89, HBA 7, HBD 2, PSA 93.37, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2csc(=S)n2Cc2cccnc2)cc1)c1cccc2cccnc12
InChIKey: HOYCRCFARPHXET-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 490.64, ALogP 5.74, HBA 7, HBD 1, PSA 76.88, QED 0.31
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5cc(C)ccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: CSPPWKMMMRSRMG-QIDSSIPYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 3712.47
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)Oc1ccccc1
InChIKey: AUGVJIZRKQDGGW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 344.35, ALogP 2.85, HBA 8, HBD 2, PSA 105.68, QED 0.31
Compound (SMILES): COc1ccc(-c2cnc(CN)[nH]2)cc1
InChIKey: PFCDYFHUYFDMSC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 203.25, ALogP 1.54, HBA 3, HBD 2, PSA 63.93, QED 0.79
Compound (SMILES): CC(=O)OCOC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)O)C=C[C@]32C(=O)OCOC(C)=O)cc1
InChIKey: YHSWUYYWQJTWFN-BAUCYCJGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki = 15630 nM (pChEMBL 4.809999942779541)
Descriptors: MW 575.01, ALogP 4.63, HBA 9, HBD 1, PSA 142.5, QED 0.24
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(C)CC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: WKJVLTJTBZVAKC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 482.61, ALogP 2.92, HBA 9, HBD 3, PSA 110.69, QED 0.47
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)NCc4ccc(Cl)cc4)C=C[C@]32C(=O)OC)cc1
InChIKey: WCLKAIFQOHJDEM-UMJFTKMQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 582.52, ALogP 6.73, HBA 5, HBD 1, PSA 81.7, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)Cc1ccccc1
InChIKey: JBNIFFQNMOCOGL-FXRUNAACSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in HEK293 cells assessed as induction of IP3 levels using myo-[2-3H(N)]-inositol after 60 mins by SPA-based topcount assay
Measurement: EC50 = 1278 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1153.36
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4cc(F)c(F)c(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: SNYUHKXWKLOVDS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 683.71, ALogP 5.86, HBA 9, HBD 2, PSA 114.49, QED 0.15
Compound (SMILES): N#Cc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)c1
InChIKey: JDBMGVUWTACFNG-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 367.37, ALogP 4.82, HBA 6, HBD 1, PSA 104.74, QED 0.41
Compound (SMILES): CCC#CCO/N=C/[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NOOHYWHRCAZFJW-DHDOVDLOSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.98, ALogP 3.27, HBA 7, HBD 3, PSA 100.74, QED 0.23
Compound (SMILES): COc1cc2nc(N3CCC[C@@H](NC(=O)c4ccco4)C3)nc(N)c2cc1OC
InChIKey: KUSUAKLXHXASTN-GFCCVEGCSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 397.44, ALogP 2.22, HBA 8, HBD 2, PSA 115.74, QED 0.67
Compound (SMILES): Cc1nn2c(-c3c(CO)nn(C)c3-c3ccc(C(F)(F)F)cc3)nc(C)c2c(=O)[nH]1
InChIKey: OUYXLAKOIQZOCV-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate measured after 30 mins by Yttrium silicate scintillation proximity assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 418.38, ALogP 2.61, HBA 7, HBD 2, PSA 101.1, QED 0.53
Compound (SMILES): BrC1=CN2NC(c3cc4ccccc4n3Cc3ccccc3)=NC2N=C1
InChIKey: RXESCASGVFVZEM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluoromone TM from recombinant human ERalpha after 2 hrs by fluorescence polarization analysis
Measurement: IC50 = 539.18 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.29, ALogP 3.86, HBA 5, HBD 1, PSA 44.92, QED 0.72
Compound (SMILES): CN(CCCNC(=O)c1ccccc1Br)Cc1ccccc1
InChIKey: XCARQHWTCVZGLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 361.28, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)c(F)c3)nsc2C(F)(F)F)c(F)c1
InChIKey: WDBDYYZRGDMJMJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.83, ALogP 6.5, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIKey: ONMAJLFNXRHXHF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 387.36, ALogP 4.86, HBA 7, HBD 1, PSA 124.09, QED 0.38
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: NCBFSSRTNLSMSC-UJBWHNJESA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 50620 nM (pChEMBL 4.300000190734863)
Descriptors: MW 924.92, ALogP -3.04, HBA 14, HBD 13, PSA 399.76, QED 0.04
Compound (SMILES): COc1ccc(-c2ccn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: ZAKRSOZCDUBGDH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.54, ALogP 5.16, HBA 4, HBD 1, PSA 60.33, QED 0.53
Compound (SMILES): Cc1cccnc1NC(=O)C1(c2ccc(Nc3ccnc(C(F)(F)F)c3)cc2)CC1
InChIKey: LBWKGSOHCUEJPC-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 412.42, ALogP 5.22, HBA 4, HBD 2, PSA 66.91, QED 0.6
Compound (SMILES): CCNC(=O)c1cc(NC(=O)NCc2cc(OCC)c(NS(C)(=O)=O)cc2OCC)ccc1OCC
InChIKey: DOCXEEISHAGFBJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNNP as substrate after 30 mins
Measurement: IC50 = 169.2 nM (pChEMBL 6.769999980926514)
Descriptors: MW 522.62, ALogP 3.33, HBA 7, HBD 4, PSA 144.09, QED 0.32
Compound (SMILES): COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3cnn(C)c3)c1F)cn2C(C)=O
InChIKey: RCPJEOKKJODBRQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 450.43, ALogP 3.8, HBA 7, HBD 2, PSA 115.45, QED 0.48
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4c(c3)nc(-c3ccccc3)n4C)nc2n1
InChIKey: PAJYRGIEPUAUJV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.42, ALogP 3.96, HBA 6, HBD 0, PSA 60.9, QED 0.48
Compound (SMILES): COc1cc(C)ccc1Oc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1NCc1ccc(Cl)cc1
InChIKey: PDUIEOQZZUMNNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 532.04, ALogP 6.43, HBA 8, HBD 2, PSA 80.77, QED 0.26
Compound (SMILES): CC(C)N1CCN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)CC1
InChIKey: OQKZJISBGZLPGQ-BVAGGSTKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 433.64, ALogP 3.64, HBA 5, HBD 1, PSA 34.64, QED 0.78
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc21
InChIKey: BZWACBLCIHAEKY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full length His-tagged human BTK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 7.15 nM (pChEMBL 8.149999618530273)
Descriptors: MW 494.55, ALogP 5.83, HBA 5, HBD 0, PSA 68.09, QED 0.23
Compound (SMILES): CCOC(=O)C[C@@H]1Cc2ccccc2C2(CCC(NCc3ccc(C)cc3C)CC2)O1
InChIKey: JRRTZJFVPFHUFV-HFKGTQBBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 421.58, ALogP 5.13, HBA 4, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1ccc(C(F)(F)F)cc1)NNc1nc(Cl)nc(NCc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: FNKBCLLYKLIXSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 513.8 nM (pChEMBL 6.289999961853027)
Descriptors: MW 702.17, ALogP 3.72, HBA 10, HBD 5, PSA 207.44, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1NC(=O)c1ccc(Cl)cc1.[Na+]
InChIKey: RAIPBXDKDJQKOO-GNXQGIBLSA-M
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of Human parainfluenza virus type 3 hemagglutinin-neuraminidase using MUN as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.83, ALogP -0.98, HBA 7, HBD 6, PSA 165.42, QED 0.32
Compound (SMILES): Brc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1
InChIKey: NVWVZLNJWRDTNJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR1 (unknown origin) after 1 hr in presence of adenosine 5'[gamma-33P]triphosphate by microbeta microplate counting method
Measurement: IC50 = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 360.28, ALogP 5.08, HBA 4, HBD 1, PSA 37.81, QED 0.69
Compound (SMILES): CC(=O)c1cn(CC(=O)N2CCC(C(=O)O)CC2)c2ccccc12
InChIKey: LEWQDDQQUNSUFU-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 13620 nM (pChEMBL 4.869999885559082)
Descriptors: MW 328.37, ALogP 2.17, HBA 4, HBD 1, PSA 79.61, QED 0.87
Compound (SMILES): CCNC(=O)c1ccc2c(ccn2-c2ncc3c(n2)N(C2CCCC2)[C@H](CC)C(=O)N3C)c1
InChIKey: HKERRRNEVQHIRB-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.88 nM (pChEMBL 8.3100004196167)
Descriptors: MW 446.56, ALogP 3.67, HBA 6, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccc(Cl)cc1Cl
InChIKey: XJCXDJMNZIOJDP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 413.06, ALogP 4.19, HBA 4, HBD 2, PSA 83.56, QED 0.68