lovingscience/chembl-v37-raw-activities huggingface dataset:
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]c5ccccc45)NC(=O)[C@H]([C@@H](C)CC)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: BQVSSPNOFJNEHA-YFYPXOMYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav1.4 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 3698.45
Compound (SMILES): CCCCCCCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: LXJWQZNXFAGETF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.67, ALogP 8.63, HBA 2, HBD 1, PSA 29.46, QED 0.31
Compound (SMILES): Cn1nnnc1SCC(=O)Nc1cccc(COc2ccc(NC(=O)c3cccs3)cc2)c1
InChIKey: RPJBJDGXGWYAMA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 44450 nM (pChEMBL 4.349999904632568)
Descriptors: MW 480.58, ALogP 3.83, HBA 9, HBD 2, PSA 111.03, QED 0.35
Compound (SMILES): CN(C[C@H]1Cc2c(cccc2N2C[C@@H]3C[C@H]2CN3)CN1)[C@H]1CCCc2cccnc21
InChIKey: FUIQAGUAFJESOC-XARGGIHNSA-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 403.57, ALogP 2.66, HBA 5, HBD 2, PSA 43.43, QED 0.82
Compound (SMILES): NC1CCCC(C(=O)Nc2ccc3[nH]nc(Nc4ccc(Br)cc4)c3c2)C1
InChIKey: CPVNDTFESPGVBB-UHFFFAOYSA-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 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 428.33, ALogP 4.53, HBA 4, HBD 4, PSA 95.83, QED 0.49
Compound (SMILES): Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCN)c2c1
InChIKey: WPTPJPJQMRFIMJ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.57, ALogP 3.49, HBA 6, HBD 2, PSA 88.32, QED 0.59
Compound (SMILES): CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N/C(N)=N/C(=O)CSc2ccc3ccccc3c2)[C@H]1NC(C)=O
InChIKey: DTOBRSDSPYRGEX-JBRSBNLGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Wilson-Smith/1933 H1N1) (Influenza A virus(strain A/WS/1933 H1N1))
UniProt: P03470
Assay: Inhibition of Influenza A virus (A/WSN/1933(H1N1)) wild type neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 562.63, ALogP 3.28, HBA 5, HBD 5, PSA 163.34, QED 0.13
Compound (SMILES): CCCC[C@@H]1CCCN1C(=O)c1cccc(-c2cccc(-n3ncc(C(=O)O)c3C3CC3)c2)c1
InChIKey: BVWKAUMFAYUKCN-HSZRJFAPSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of human Keap1 kelch domain (321 to 609 residues) binding to TAMRA-labeled Nrf2-ETGE peptide after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 457.57, ALogP 5.91, HBA 4, HBD 1, PSA 75.43, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2Cl)c2ccc(O)cc2o1
InChIKey: HHGMVLJCGVUHKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ATFQBBCQZKVZJN-QMMMGPOBSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Inhibition of human NaPi2a expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 374.75, ALogP 2.61, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4c(F)cccc4F)cc3)ccnc2cc1OCCCN1CC(C)CC(C)C1
InChIKey: UXVZANHCYIGZRC-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 691.8, ALogP 7.37, HBA 8, HBD 2, PSA 105.26, QED 0.16
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KHBSTEQSSXYFCY-UHFFFAOYSA-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 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 500.59, ALogP 1.51, HBA 10, HBD 3, PSA 145.58, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c1
InChIKey: BKIANFAQGXCSDI-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.2, ALogP 3.19, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): O=C(Nc1cccc(N2CCCN(Cc3ccc(F)c(F)c3)C2=O)c1)OCc1ccccc1
InChIKey: RRMOZVLBZWVIND-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 451.47, ALogP 5.55, HBA 3, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC4=NCCN4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: SRBUUIHZLVIYAX-URUPTLBLSA-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 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 488.97, ALogP 1.39, HBA 9, HBD 5, PSA 127.93, QED 0.29
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](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: DGHOKVVBJQUBSG-LNIIRVOPSA-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 = 10070 nM (pChEMBL 5)
Descriptors: MW 985.02, ALogP -0.61, HBA 13, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): Fc1ccccc1C[n+]1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1.[Cl-]
InChIKey: HOCNLFATXBQERX-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 371.48, ALogP 5.04, HBA 1, HBD 0, PSA 8.81, QED 0.44
Compound (SMILES): CCCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: OOAPKZGXOYZYAA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 253.31, ALogP 2.49, HBA 5, HBD 1, PSA 69.62, QED 0.78
Compound (SMILES): COc1cc2ncc(-c3cccc(C#N)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: GMMOGDRGEDZIKF-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.45, ALogP 3.45, HBA 6, HBD 0, PSA 84.46, QED 0.71
Compound (SMILES): CN(C)Cc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: NBZRNTFURGGIML-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 541.06, ALogP 6.9, HBA 6, HBD 3, PSA 95.32, QED 0.19
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CCC3(CC3)C[C@@H]12
InChIKey: QAYUNIMNEROPAJ-AFVJBIOCSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.67, ALogP 6.53, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CC(=O)N1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: AHNOXOHNXKVFAH-XWGVYQGASA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHS receptor assessed as intracellular myo-IP1 secretion after 90 mins by HTRF analysis
Measurement: EC50 > 7700 nM (pChEMBL 5.113999843597412)
Descriptors: MW 460.53, ALogP 1.94, HBA 5, HBD 2, PSA 92.67, QED 0.62
Compound (SMILES): CCc1ccc2cc(C(N)=O)n(-c3cccc(CCC(=O)O)c3)c2c1
InChIKey: RYPLXFJGYXFGAX-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 336.39, ALogP 3.31, HBA 3, HBD 2, PSA 85.32, QED 0.72
Compound (SMILES): O=C(Nc1ccc(CN2CCOCC2)cc1)c1n[nH]cc1Nc1nc(C2CC2)nc2sccc12
InChIKey: RTHNUVNAXBBOLY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 by Hotspot assay
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 475.58, ALogP 4.12, HBA 8, HBD 3, PSA 108.06, QED 0.37
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc2n1
InChIKey: NGJSCTGVOICSBG-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE9A2 expressed in baculovirus infected Sf9 cells using cGMP as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): CCN1CCN(CCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: QFHSRCBINDSHRO-SXOMAYOGSA-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 SDS1alpha-induced calcium flux pretreated for 25 mins followed by SDS1alpha addition measured for 90 secs by calcium-dye based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 447.67, ALogP 3.5, HBA 5, HBD 1, PSA 34.64, QED 0.67
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cc(C(F)F)c2F)nc1Nc1cccc(CO)c1
InChIKey: MRFACZIHKBDRKA-OALUTQOASA-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 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 484.53, ALogP 4.73, HBA 7, HBD 3, PSA 76.55, QED 0.45
Compound (SMILES): Cc1cc(-c2ccc(F)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: ICUMRVYQEMSBSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 409.47, ALogP 6.26, HBA 5, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): Cc1oc2c(c1C(=O)OCC(=O)O)C(=O)c1ncccc1C2=O
InChIKey: IBBZWVUXMAIQPL-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 315.24, ALogP 1, HBA 7, HBD 1, PSA 123.77, QED 0.71
Compound (SMILES): CC#CC(CC(=O)O)c1ccc(OCc2ccc(C(=O)N3CCCc4ccccc43)s2)cc1
InChIKey: DSLUWYLANMAVHP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as increase in calcium mobilization by Fluo-8 dye based fluorescence assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 459.57, ALogP 5.5, HBA 4, HBD 1, PSA 66.84, QED 0.47
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCC[C@@H]4C(=O)NN)ccc1c23
InChIKey: IVNSVSHWDOSFSB-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) using SGRGK(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K-Biotin as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 388.45, ALogP 0.96, HBA 5, HBD 2, PSA 112.81, QED 0.46
Compound (SMILES): Nc1nc(NCc2ccncc2)nc2sc(-c3ccco3)nc12
InChIKey: KHTVOKLHZZCRHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 324.37, ALogP 2.94, HBA 8, HBD 2, PSA 102.75, QED 0.59
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3cccnc3Nc3nncs3)c2)cc1
InChIKey: UKPCVTQUBPXJFA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 445.55, ALogP 5.06, HBA 7, HBD 2, PSA 89.03, QED 0.39
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc4c(c3)OCO4)n2)n[nH]1
InChIKey: VTTYFSMWRGIKFX-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AURKB (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by caliper assay
Measurement: IC50 = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 408.47, ALogP 2.48, HBA 9, HBD 3, PSA 103.46, QED 0.59
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCCCc3ccccc3)cs2)cc1
InChIKey: MUYWYPLCIQMGOJ-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 520.68, ALogP 5.8, HBA 6, HBD 1, PSA 85.36, QED 0.25
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CC1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: HTEJAQHUIZOZBK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 3118 nM (pChEMBL 5.510000228881836)
Descriptors: MW 506.58, ALogP 4.13, HBA 5, HBD 1, PSA 95.6, QED 0.58
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1)c1ccccc1
InChIKey: VLVGUAGNSVBLEP-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.45, ALogP 4.79, HBA 3, HBD 3, PSA 84.22, QED 0.53
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(-c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: QUQRTYROXUUYJK-OITUCODZSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes coexpressing P450 reductase using 7-ethyl-O-resorufin as substrate after 45 mins in presence of NADPH by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.46, ALogP 4.88, HBA 3, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): COc1cccc(Sc2cc(C(=O)N3Cc4ccccc4C3)c(O)cc2O)c1
InChIKey: NEEAWPSSFCWNJY-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 393.46, ALogP 4.41, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): C#CCNC1CCc2c(OCCOc3ccccc3)cccc21
InChIKey: JWCHXKPUUMABRO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 14090 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.39, ALogP 3.35, HBA 3, HBD 1, PSA 30.49, QED 0.63
Compound (SMILES): N#Cc1ccc(C(c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCNS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: PIFWKNGOUHIIFC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin) using O-benzyl fluorescein benzyl ester as substrate in presence of NADPH-generating system by fluorescence assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 849.88, ALogP 8.78, HBA 5, HBD 4, PSA 147.71, QED 0.09
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Oc2cccc3cccnc23)cc1
InChIKey: FPLIXIKTQZKXEJ-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 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 330.32, ALogP 2.91, HBA 6, HBD 0, PSA 99.4, QED 0.41
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@@H]12)C(=O)O[C@H]4C[C@@]3(C)O
InChIKey: LVRJVYJRRUKQAT-DLHNAEDDSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 384.56, ALogP 5.21, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: BMCWSRYOAAOTHK-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 440.91, ALogP 4.08, HBA 4, HBD 2, PSA 92.34, QED 0.6
Compound (SMILES): O=S1(=O)c2ccc(Oc3cc(F)cc(Cl)c3)c(C(F)(F)F)c2C(O)C1(F)F
InChIKey: CJALQIMLCKESQF-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 432.73, ALogP 4.7, HBA 4, HBD 1, PSA 63.6, QED 0.7
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(F)cc2)c1
InChIKey: VOMQAJUDJMMNDQ-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 438.48, ALogP 3.87, HBA 4, HBD 2, PSA 92.34, QED 0.61
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc(N)c3-c3cc(O)cc(NS(C)(=O)=O)c3)n(-c3ccccc3)c(=O)c12
InChIKey: HDVAYLPTZDWOMH-INIZCTEOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 546.61, ALogP 3.08, HBA 11, HBD 4, PSA 169.53, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: JOKNKACPCCFEJY-DBQPWCSESA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Displacement of 5-((2R,6S,9S,12S,15S,18S,21S,24S)-3-((S)-2-((S)-1-amino-3-methyl-1-oxobutan-2-ylcarbamoyl)pyrrolidine-1-carbonyl)-15-(4-aminobutyl)-2-hydroxy-12-(4-hydroxybenzyl)-6,9,18,24-tetraisobutyl-21-methyl-5,8,11,14,17,20,23,26,29-nonaoxo-4,7,10,13,16,19,22,25,28-nonaazatetratriacontan-34-ylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid from TRF2 TRFH domain (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1017.28
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCCCNc2cccc(Cl)c2C)[C@H]1NC(C)=O
InChIKey: CKJBNRWGRSJZLD-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (H1N1) neuraminidase activity
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 466.02, ALogP 3.9, HBA 5, HBD 4, PSA 99.69, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(O)nn2ccccc12
InChIKey: BOURAKVVPNVQQX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of recombinant N-terminal GST-tagged human DHODH (31 to 395 residues) expressed in Escherichia coli BL21(DE3) assessed as inhibition of DCIP reduction using dihydroorotate as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 345.36, ALogP 4.08, HBA 5, HBD 2, PSA 75.86, QED 0.58
Compound (SMILES): C=CCOC(=S)/C=C/c1ccc(O)c(O)c1
InChIKey: NYYSQZHSKGGLRD-GQCTYLIASA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1 to 42) (unknown origin) aggregation by thioflavin T-based fluorometric assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.29, ALogP 2.64, HBA 4, HBD 2, PSA 49.69, QED 0.37
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN(CC)CC)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: RVXHOMAHKDADGD-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 438.57, ALogP 5.43, HBA 6, HBD 0, PSA 53.05, QED 0.38
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC5CCCC5)ccc43)nc2N1C1CCCC1
InChIKey: VMFNGGJHVCGNJO-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 43.41 nM (pChEMBL 7.360000133514404)
Descriptors: MW 486.62, ALogP 4.6, HBA 6, HBD 1, PSA 83.36, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: SQLVYKIAHHIDJF-CIAFOILYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 382.42, ALogP 2.32, HBA 6, HBD 2, PSA 108.07, QED 0.45
Compound (SMILES): CC(C)(O)CCCn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21
InChIKey: XPHPTPUAKPYADB-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 461.98, ALogP 3.44, HBA 8, HBD 1, PSA 102.9, QED 0.45
Compound (SMILES): O=C(O)[C@@H](CCc1ccccc1)[C@@H]1CO1
InChIKey: BCRSAFHJFMEKSL-QWRGUYRKSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 206.24, ALogP 1.72, HBA 2, HBD 1, PSA 49.83, QED 0.75
Compound (SMILES): Cc1ccc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(F)c1
InChIKey: HLRCLDCEJSPCMJ-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): CCOc1ccc2oc(-c3cc(Br)cc4c3OCOC4)c(N)c(=O)c2c1
InChIKey: MXLOXXCYFYZZDX-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 418.24, ALogP 4.07, HBA 6, HBD 1, PSA 83.92, QED 0.69
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: PYEOWMYSNXSXCF-BGYRXZFFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 571.68, ALogP 3.54, HBA 9, HBD 1, PSA 106.12, QED 0.43
Compound (SMILES): Cc1nc(NC(=O)[C@@H](N)C(C)C)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: NAJIXIIQQNROSO-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 514.46, ALogP 4.54, HBA 7, HBD 3, PSA 127.07, QED 0.4
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: IPRGYSAYIGOGMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 269.11, ALogP 0.74, HBA 3, HBD 2, PSA 103.25, QED 0.83
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(Cl)cc2)C/C1=C\c1ccccn1
InChIKey: OMTMFLTXXIJRAC-NTEUORMPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.79, ALogP 2.65, HBA 6, HBD 1, PSA 85.72, QED 0.64
Compound (SMILES): C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)cc1)O2)CCCC(C)(C)O
InChIKey: GGJWFQPCCKDROS-QMNUCZKJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 74700 nM (pChEMBL 4.130000114440918)
Descriptors: MW 426.51, ALogP 4.94, HBA 6, HBD 4, PSA 107.22, QED 0.47
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(OC)c(OC)c2)c1
InChIKey: SHUIZLANTVXOQC-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 = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 630.72, ALogP 4.85, HBA 9, HBD 4, PSA 162.55, QED 0.18
Compound (SMILES): COCc1c(S(=O)(=O)C(F)F)ccc(Oc2cc(F)cc(Cl)c2)c1Cl
InChIKey: WOPUMZLBYDMMAB-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 415.22, ALogP 5.07, HBA 4, HBD 0, PSA 52.6, QED 0.66
Compound (SMILES): C[C@@]1(c2cc(N/C=C/c3ccc(C#N)cn3)ccc2F)COCC(N)=N1
InChIKey: NVOFJZVDBJHVHB-GHOSXJJBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 2344 nM (pChEMBL 5.630000114440918)
Descriptors: MW 351.39, ALogP 2.78, HBA 6, HBD 2, PSA 96.32, QED 0.88
Compound (SMILES): O=c1ccc2ccc(O/C=C/c3ccccc3)cc2o1
InChIKey: OLZKZYSKVFXROO-ZHACJKMWSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell lysates after 1 hr by gamma counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 264.28, ALogP 3.84, HBA 3, HBD 0, PSA 39.44, QED 0.53
Compound (SMILES): CCn1cc(NC(=O)c2ccc(Cl)cc2Cl)c(C(=O)Nc2ccccc2)n1
InChIKey: NIFZKGCNOAGRND-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.27, ALogP 4.71, HBA 4, HBD 2, PSA 76.02, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2cn(CC3CC3)c3ccccc23)C(=O)O1
InChIKey: XHUGZQWFSKJGAZ-LICLKQGHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 411.5, ALogP 3.7, HBA 6, HBD 1, PSA 77.76, QED 0.58
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)ccc2C1=O
InChIKey: DQTZGGJCOYRXBM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.51, ALogP 6.14, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@@H](OC)O[C@@H](C)[C@@H]45)O[C@H](CO)[C@@H](O)[C@@H]3O)C[C@H]12
InChIKey: CLWBZMLPBZRTKE-WNIMSSSHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3cccc(C(C)C)c3)cc2)cn1
InChIKey: QDQFGRCUJGQRLD-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 400.48, ALogP 5.64, HBA 3, HBD 3, PSA 83.12, QED 0.47
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@@H](Nc4ccc(C#N)cn4)CC3)cc2)cn1
InChIKey: KHMZQQYEYPDOBI-DBAYTGFXSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 505.63, ALogP 5.49, HBA 6, HBD 2, PSA 98.87, QED 0.35
Compound (SMILES): Cl.NCCOc1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1NC(=O)c1cc(Br)c(Br)[nH]1
InChIKey: DEEKARGZOFXZJJ-FERBBOLQSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli C-terminal His6-tagged DNA gyrase B expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 30 mins by purine nucleoside phosphorylase enzyme coupled spectrophotometric method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 594.26, ALogP 3.56, HBA 5, HBD 5, PSA 146.54, QED 0.24
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1
InChIKey: PVUYFTBWKFFJTI-BUVRLJJBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 389.48, ALogP 4.13, HBA 4, HBD 2, PSA 76.71, QED 0.23
Compound (SMILES): COC(=O)c1cc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIKey: OCFBGEKNFSYESG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 514.62, ALogP 5.39, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ncn(C)n3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: CERIFTXRFMETDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 542.65, ALogP 3.89, HBA 11, HBD 3, PSA 125.36, QED 0.23
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1ccc(OC(F)F)cc1F
InChIKey: ZRJOZSUGCBXQOH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 389.3, ALogP 5.03, HBA 4, HBD 0, PSA 39.42, QED 0.59
Compound (SMILES): CCCNc1ccc2ncc(-c3cccc(O)c3)n2n1
InChIKey: BBRVCZSXNXYZKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 268.32, ALogP 2.92, HBA 5, HBD 2, PSA 62.45, QED 0.76
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(F)cc4)cc23)c2c[nH]c3ccc(C(=O)N/N=C/c4ccc(F)cc4)cc23)cc1
InChIKey: ZYMIHGWHTFNNOU-FTNJMUCTSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: Inhibition of human beta-glucuronidase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 664.72, ALogP 7.94, HBA 4, HBD 4, PSA 114.5, QED 0.09
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: AIOJTZBHILUVKS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 528.48, ALogP 4.77, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): CC(C)(CCC1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1)C(=O)O
InChIKey: WVTMXMFVMZERQV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 412.56, ALogP 4.79, HBA 6, HBD 2, PSA 78.35, QED 0.6
Compound (SMILES): Nc1ccc(-c2cc3ccccc3s2)cc1
InChIKey: KCZKJUGTTGALLE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]2-(3'-Iodo-4'-N-methylaminophenyl) benzothiazole binding to amyloid beta (1 to 40) (unknown origin) after 3 hrs by NaI well counting method
Measurement: Ki = 4.31 nM (pChEMBL 8.369999885559082)
Descriptors: MW 225.32, ALogP 4.15, HBA 2, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3ccc(C(F)(F)F)cc3F)c2=O)c1F
InChIKey: SURILPXJVDQVRP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 595.52, ALogP 5.19, HBA 6, HBD 1, PSA 79.25, QED 0.28
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(Cc1ccncc1)Cc1cccc(OCCc2ccc(F)cc2)c1
InChIKey: FBJCRXMJZDRJQE-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 474.96, ALogP 6.34, HBA 3, HBD 0, PSA 42.43, QED 0.28
Compound (SMILES): Cc1cnc(Nc2cc(N3C[C@@H]4C[C@H]3CN4C)cnc2F)nc1N[C@H](C)C(C)C
InChIKey: GFUUFEUYGAMCSI-PVAVHDDUSA-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 399.52, ALogP 3.41, HBA 7, HBD 2, PSA 69.21, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\SC(=O)NC2=O)c(O)c1
InChIKey: XNAZNOSBJGNTTM-WTKPLQERSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 251.26, ALogP 1.72, HBA 5, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)cc1
InChIKey: YTRUVTQGYZGGNK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of JQ1-FITC binding to His6-tagged BRD4-BD1 (unknown origin) expressed in Escherichia coli BL21 (DE3)-codon plus-RIL cells incubated in dark for 4 hrs by fluorescence anisotropy assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 349.43, ALogP 3.58, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccc(C)cc3)C=C1C(C)=O)C2=O
InChIKey: JVYHNLLWXDLDGO-UHFFFAOYSA-N
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 5.26, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): Cc1cccc(C(N)Cn2c(=O)c(N3CCN(Cc4cccc([N+](=O)[O-])c4)CC3)c(C)n(Cc3c(F)cccc3F)c2=O)c1
InChIKey: VIUYGUCEVAPVHE-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 604.66, ALogP 3.88, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): [3H]C(C(=O)O)C([3H])c1ccn(C[C@H](CC2Cc3ccccc3C2)[C@H](O)c2cc(OC)c(C)c(OC)c2)c1
InChIKey: USAXUWZJQPBEDO-IUMQBUKISA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Binding affinity to recombinant human LPA1 expressed in CHO cell membranes measured after 0.5 hrs by scintillation counting method
Measurement: Kd = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 477.6, ALogP 4.99, HBA 5, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): O=C(O)CC(NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1Cl
InChIKey: FUUBUCGZEVIFBJ-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 442.24, ALogP 4.51, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): CN1CCO[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: SQZANCWDFOCKIV-PMVMPFDFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 432.52, ALogP 2.02, HBA 5, HBD 2, PSA 75.6, QED 0.66