lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(C(F)(F)F)cc1
InChIKey: MPUCFFOWEMNEON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 593.63, ALogP 6.31, HBA 6, HBD 4, PSA 120, QED 0.14
Compound (SMILES): NC(=O)C(SCc1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: YETYTSNIGKTLNW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 325.36, ALogP 4.17, HBA 2, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): COC(C)C(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIKey: SNYNZFHYYCINCD-WJIDIBMQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in CHO-K1 cells assessed as inhibition of [3H]-5-hydroxytryptamine reuptake measured after 20 mins by Microscintillation counting analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 344.81, ALogP 1.91, HBA 4, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C1CCC1)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: BXPNBFJCPFDHGI-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 641.77, ALogP 2.64, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): CCCCCC/C=C1\C=C(C(F)(F)F)c2cc3c(cc21)OCO3
InChIKey: ITCGUJMFPBLPLY-KPKJPENVSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of PDIA3 (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr and measured by insulin reduction assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 324.34, ALogP 5.73, HBA 2, HBD 0, PSA 18.46, QED 0.64
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C)[C@@H](C)O
InChIKey: YEXQOXNBKRHTMU-AGKYTKAJSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr using FAM-22 probe by fluorescence polarization based competition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1577.91
Compound (SMILES): COC(=O)c1ccc(-n2nnc3c2C(=O)c2ccccc2C3=O)cc1
InChIKey: HNTPQCNWSGIFOY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in L-kynurenine formation using L-tryptophan as substrate incubated for 30 mins by microplate spectrophotometry analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 333.3, ALogP 1.83, HBA 7, HBD 0, PSA 91.15, QED 0.52
Compound (SMILES): O=C([C@H]1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1cnc(C2CCCCC2)cn1)c1cc2[nH]ncc2cc1F
InChIKey: JOONTWIAPMJUAA-HXUWFJFHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 638.59, ALogP 5.23, HBA 6, HBD 1, PSA 112.15, QED 0.17
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccc4nonc4c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: ISEKLNMYYBRQOZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 510.53, ALogP 5.15, HBA 8, HBD 1, PSA 128.18, QED 0.34
Compound (SMILES): O=C(CN1CCCc2ccccc21)N1CCCCC1
InChIKey: VKRDIKBVKXTNDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 258.36, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)CSCc2cc3cc(c2)CSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CNC(=O)[C@H](CSC3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: UMQLZPGJRQBXDB-YNFHDKFTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.194 nM (pChEMBL 9.710000038146973)
Descriptors: MW 4340.93
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: CCPHWBJUEHKHIH-YJXWTMGESA-N
Target: ATPase family AAA domain-containing protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULI0
Assay: Binding affinity to N-terminal GST tagged human ATAD2B (953-1085 residues) expressed in Escherichia coli by ITC analysis
Measurement: Kd = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 1312.54
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(C)C3CC3)c(=O)[nH]c12
InChIKey: QZIJJNIKWHDBBY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 438.46, ALogP 3.25, HBA 5, HBD 4, PSA 114.53, QED 0.45
Compound (SMILES): CCN(C)C(=O)Oc1ccc(-c2cc(=O)c3c(O)cc(OC(=O)N(C)CC)cc3o2)cc1
InChIKey: HVXLNJOMSHCFDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 440.45, ALogP 4.07, HBA 7, HBD 1, PSA 109.52, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)C(=O)Nc1ccccc1
InChIKey: YWVKRORZNOCKTA-RNCAPKPVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 2008 nM (pChEMBL 5.699999809265137)
Descriptors: MW 586.69, ALogP 3.77, HBA 6, HBD 4, PSA 142.7, QED 0.21
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NC[C@@H](NC(=O)CC1(NC(=O)[C@H](CC(C)(C)C)n2cc(CC3CCCCC3)nn2)CCCCC1)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: HPNRQAFBKPLAFQ-DVDPHLMMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli using DifMup as substrate preincubated for 30 mins followed by substrate addition and measured immediately
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1136.5
Compound (SMILES): O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CCC1
InChIKey: BYLKEODIXROZCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 347.21, ALogP 3.57, HBA 4, HBD 0, PSA 51.02, QED 0.71
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(C)(C)O)c3)nc(N3CCOC[C@@H]3c3ccc(F)cc3)c2c1
InChIKey: CWSSFUVXMUVANQ-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.62, ALogP 5.25, HBA 9, HBD 1, PSA 102.33, QED 0.31
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCCCCCNc3c4c(nc5ccccc35)CCCC4)C(=O)CCCC[C@@H]3CCSS3)c2c1
InChIKey: MXODBKYHGKYPJW-MGBGTMOVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 3.62 nM (pChEMBL 8.4399995803833)
Descriptors: MW 744.08, ALogP 9.26, HBA 7, HBD 3, PSA 99.35, QED 0.06
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccccc2c1C1CC1
InChIKey: LTBAQHOCUVJVEN-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 405.85, ALogP 4.39, HBA 6, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): COc1cc(C(=O)N2CCC(O)C(C)C2)cc2nc(N[C@@H](C)c3cccc(Cl)c3)oc12
InChIKey: OCNOOJXWDNGHET-BIWSTMPVSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 443.93, ALogP 4.51, HBA 6, HBD 2, PSA 87.83, QED 0.6
Compound (SMILES): Cn1cc2cc(-n3nc4ccc(OCCC(F)(F)F)nc4c(-c4ccc(OC(F)F)cc4)c3=O)ccc2n1
InChIKey: KLIMLCYEFLSPIL-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 531.44, ALogP 5.27, HBA 8, HBD 0, PSA 84.06, QED 0.27
Compound (SMILES): CCCCCc1cc(CCCCC)cc(CC(=O)[O-])c1.[Na+]
InChIKey: OHGWIXASWPCFMS-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human C-terminal GFP10-fused GPR84 expressed in HEK293 cells co-expressing Rluc8-tagged Galphai2/GFP10-tagged Ggamma2/Gbeta1 assessed as inhibition of embelin-induced Galphai activation incubated for 10 mins by BRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 276.42, ALogP 4.78, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNC4)cc2)CCC3)cc2sccc21
InChIKey: QBAFOCIYYGGRDY-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 = 46.78 nM (pChEMBL 7.329999923706055)
Descriptors: MW 486.64, ALogP 5.19, HBA 6, HBD 2, PSA 58.53, QED 0.39
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)/C=C/c4ccc(O)c(OC)c4)c2c1)CCCC3
InChIKey: HPDZXQZAOYMUDC-RCCKNPSSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 29.66 nM (pChEMBL 7.53000020980835)
Descriptors: MW 761.96, ALogP 7.98, HBA 8, HBD 4, PSA 138.04, QED 0.05
Compound (SMILES): CC(C)NC(=O)c1n[nH]c2ccc(-c3cncc(NC4CCNCC4)n3)cc12
InChIKey: KXAQGXXEXJQJID-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.47, ALogP 2.32, HBA 6, HBD 4, PSA 107.62, QED 0.54
Compound (SMILES): CC(C)Cn1ccc2cc(Nc3n[nH]c4cccnc34)ccc2c1=O
InChIKey: CPFAKSPBLLUKBA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulator activity at human mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 685 nM (pChEMBL 6.159999847412109)
Descriptors: MW 333.4, ALogP 3.67, HBA 5, HBD 2, PSA 75.6, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc([N+](=O)[O-])ccc1O
InChIKey: IEJXRODLMHJQCW-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.73, ALogP 6.91, HBA 5, HBD 2, PSA 101.7, QED 0.22
Compound (SMILES): C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21
InChIKey: MMMUNMQNRGXDNZ-ZETCQYMHSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of PDE8A1 (480 to 820 residues) (unknown origin) expressed in Escherichia coli BL21 using [3H]-cAMP substrate incubated for 15 mins by liquid scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.75, ALogP 2.71, HBA 7, HBD 1, PSA 91.74, QED 0.71
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: FVLOLXLQZQVQOB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 310.27, ALogP 1.52, HBA 8, HBD 1, PSA 129.83, QED 0.57
Compound (SMILES): Cc1ccncc1Oc1ccc2nc(COc3cccc(C(=O)O)c3)n(C)c2c1
InChIKey: YJVDQDDVDAKGMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.35, HBA 6, HBD 1, PSA 86.47, QED 0.53
Compound (SMILES): O=C1CS/C(=N\N=C2/C(=O)N(Cc3ccccc3)c3ccc(Cl)cc32)N1
InChIKey: MXMICXHHXKIDHJ-PGMHBOJBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 384.85, ALogP 2.81, HBA 5, HBD 1, PSA 74.13, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UHZZLBNIJUIIKJ-BDMJUSPCSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1298.57
Compound (SMILES): CC(C)CCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIKey: WYKFSXSLVCXDCH-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.65, ALogP 4.97, HBA 5, HBD 2, PSA 82.53, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)Nc1ccc2oc(=O)ccc2c1
InChIKey: XSYJOQHFALEUSV-XBXARRHUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.3, ALogP 4.46, HBA 3, HBD 1, PSA 59.31, QED 0.55
Compound (SMILES): COc1cc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccccc6)c(=O)c45)cc3F)ccnc2cc1OCCN1CCOCC1
InChIKey: VBKSTXWRRJVEEF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 633.68, ALogP 6.53, HBA 9, HBD 2, PSA 110.83, QED 0.17
Compound (SMILES): CC[C@H](NC(=O)Cn1nc2cccnn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YGSAUELSXAPTDN-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.95, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OC3CCCCC3)n2)C1
InChIKey: KJTMLUHOQGIFCU-SFHVURJKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 443.59, ALogP 4.55, HBA 5, HBD 2, PSA 91.76, QED 0.64
Compound (SMILES): Cc1cc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)ccc1Cl
InChIKey: XLRCIDXRRJDJRQ-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.8, ALogP 2.34, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): CN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: PDJZLHFYLDTXLV-OOICKAIWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat LBD (unknown origin) by reporter gene assay
Measurement: EC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 642.54, ALogP 4.9, HBA 4, HBD 0, PSA 74.76, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(SCC(=O)Nc3ccccc3)nc3ccc(I)cc3c2=O)cc1
InChIKey: XEXPQNNBUUWDDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 125.3 nM (pChEMBL 6.900000095367432)
Descriptors: MW 592.44, ALogP 3.37, HBA 7, HBD 2, PSA 124.15, QED 0.2
Compound (SMILES): CN(c1cccc(-c2nc(/C=C3\SC(N[C@H]4CCC[C@@H]4O)=NC3=O)cs2)c1)S(C)(=O)=O
InChIKey: FDQIWDFCEAFGKW-MWBWVTEGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478.62, ALogP 2.68, HBA 8, HBD 2, PSA 111.96, QED 0.64
Compound (SMILES): COc1ccc2nc(NC(=O)C(c3ccccc3)S(=O)(=O)O)sc2c1
InChIKey: WMQYIEOKGALPGV-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 378.43, ALogP 2.87, HBA 6, HBD 2, PSA 105.59, QED 0.66
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC(C(=O)Nc1cccnc1)C1CCCC1
InChIKey: HXTZPVHGJFVWRS-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.31, ALogP 4.16, HBA 3, HBD 3, PSA 83.12, QED 0.68
Compound (SMILES): COC[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1cccc2ccccc12
InChIKey: VCQUUXMHTLIPBD-CYFREDJKSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 21650 nM (pChEMBL 4.670000076293945)
Descriptors: MW 461.56, ALogP 2.72, HBA 4, HBD 3, PSA 96.53, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: DDHSJBNVVYBOFE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 461.54, ALogP 2.51, HBA 6, HBD 2, PSA 117.8, QED 0.66
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)C1(C(F)(F)F)CC1
InChIKey: JAQCLZLQHLGDMN-CYBMUJFWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 435.42, ALogP 4.33, HBA 3, HBD 1, PSA 62.3, QED 0.73
Compound (SMILES): CC(C)Oc1ccc([C@H](C)NC(=O)Cn2nc3ccccn3c2=O)cc1
InChIKey: VKJQEVCYTPJVTO-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 354.41, ALogP 2.16, HBA 6, HBD 1, PSA 77.63, QED 0.74
Compound (SMILES): CC(C)Oc1ccc(NC(=O)c2n[nH]c3ccc(-c4cncc(CN5CCCCC5)c4)cc23)cn1
InChIKey: QWXGMMPJHDIFKI-UHFFFAOYSA-N
Target: Proto-oncogene Wnt-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04628
Assay: Wnt activity assay: Reporter cell lines were generated by stably transducing cells of cancer cell lines (e.g., colon cancer) with a lentiviral construct that include a Wnt-responsive promoter driving expression of the firefly luciferase gene.Lentiviral constructs were made in which the SP5 promoter, a promoter having eight TCF/LEF binding sites derived from the SP5 promoter, was linked upstream of the firefly luciferase gene. The lentiviral constructs included a hygromycin resistance gene as a selectable marker. The SP5 promoter construct was used to transduce SW480 cells, a colon cancer cell line having a mutated APC gene that generates a truncated APC protein, leading to de-regulated accumulation of β-catenin. A control cell line was generated using another lentiviral construct containing the luciferase gene under the control of the SV40 promoter which does not require β-catenin for activation.Cultured SW480 cells bearing a reporter construct were distributed at approximately 10,000 cells per well into 384 well multiwell plates. Compounds were then added to the wells in half-log dilutions using a three micromolar top concentration. A series of control wells for each cell type received only buffer and compound solvent. Twenty-four hours after the addition of compound, reporter activity for luciferases was assayed, for example, by addition of the BrightGlo luminescence reagent (Promega) and the Victor3 plate reader (Perkin Elmer). Readings were normalized to DMSO only treated cells, and normalized activities were then used for the IC50 calculations.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 470.58, ALogP 5.05, HBA 6, HBD 2, PSA 96.03, QED 0.39
Compound (SMILES): CC(C)N1CCC(Oc2cc(C(=O)Nc3cc4cc(-c5cnn6c5CCNC6)ccc4cn3)ccn2)CC1
InChIKey: LGVCVMQMWOAEJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 511.63, ALogP 4.1, HBA 8, HBD 2, PSA 97.2, QED 0.4
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)NC1(C#N)CC1
InChIKey: TXNDJCXNKMIHRP-HXUWFJFHSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Arg-Arg-pNA as substrate measured after 60 mins by spectrophotometric assay
Measurement: Ki = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 411.53, ALogP 3.22, HBA 4, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): CN(CCc1ccccc1)c1nc(NC(=O)CC2CC2)cc(N2CCOCC2)n1
InChIKey: OAXAZTKWTJLHSJ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 395.51, ALogP 2.73, HBA 6, HBD 1, PSA 70.59, QED 0.74
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UTUPIYLIWLYEQC-YYSPBGNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 552.07, ALogP 5.96, HBA 4, HBD 2, PSA 91.22, QED 0.24
Compound (SMILES): C[C@H](C(=O)N[C@H](c1ccc(OCC2CCC2)cc1)c1nnco1)c1ccccc1
InChIKey: WGGUVQUIHYDDBE-HRAATJIYSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.47, ALogP 4.26, HBA 5, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): N#Cc1cccc(CSC(C(N)=O)C2CCCC2)c1
InChIKey: SVAFHVUPFFDQBO-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 274.39, ALogP 2.84, HBA 3, HBD 1, PSA 66.88, QED 0.9
Compound (SMILES): CCC/C=C/C(=O)Nc1cccc(Oc2nc(Nc3ccc(OC)cc3)nc3ccsc23)c1
InChIKey: RQPUIXIBLAVYIN-WEVVVXLNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using FAM-labelled peptide as substrate incubated for 10 mins in presence of ATP measured by mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 460.56, ALogP 6.53, HBA 7, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): O=C(Nc1c[nH]nc1-c1cc(Cl)ccc1OC1CC1)c1cnn2cccnc12
InChIKey: IRZYILCSZRZNDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 394.82, ALogP 3.57, HBA 6, HBD 2, PSA 97.2, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)/C(=C\c1ccc(N3CCCC3)c(O)c1)OC2=O
InChIKey: DLBDDXVETRRCNY-VCHYOVAHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 367.4, ALogP 3.68, HBA 6, HBD 1, PSA 68.23, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3O)nc2-c2ccccc2O)cc1
InChIKey: LILBYRALRHPEFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 25560 nM (pChEMBL 4.590000152587891)
Descriptors: MW 442.88, ALogP 3.31, HBA 7, HBD 3, PSA 131.33, QED 0.44
Compound (SMILES): CCNC(=O)N1CCc2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC)cc2C1
InChIKey: BKHPDBWZFWUODJ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 559.09, ALogP 4.9, HBA 8, HBD 3, PSA 125.55, QED 0.36
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)s2)nc2c1C[C@@H]1COCCN21
InChIKey: DZIVLAHVAHIFES-GHMZBOCLSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in S6 ribosomal protein phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 374.47, ALogP 1.17, HBA 9, HBD 1, PSA 89.63, QED 0.84
Compound (SMILES): CN(CCc1ccccc1)c1cc(C(=O)NCC2CC2)cc(N2CCOCC2)n1
InChIKey: JCSIGMNAYBUVDE-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 394.52, ALogP 2.74, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): C[C@@H](Nc1ccn2ncc(NC(=O)N3CCCC(CO)C3)c2n1)c1cc(F)ccc1F
InChIKey: LTWSDRXXRPCLNY-KWCCSABGSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of Trk-C (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 430.46, ALogP 3.42, HBA 6, HBD 3, PSA 94.79, QED 0.58
Compound (SMILES): Cc1ccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)cc1
InChIKey: ZMBLMPPSRRFODO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.49, ALogP 2.9, HBA 6, HBD 2, PSA 84.19, QED 0.37
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CN(Cc2ccccc2)C1=O
InChIKey: NYCVECHDUDQVRT-NETOACFBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R assessed as antagonist potency by alphascreen cAMP assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 977.14, ALogP -0.92, HBA 10, HBD 9, PSA 311.42, QED 0.06
Compound (SMILES): CC1(C)CNc2nc(nc(-c3cccc(C(F)(F)F)n3)n2)Nc2cc(cc(C(F)(F)F)c2)C/C=C\CO1
InChIKey: DZAZPOXLXSXHKB-ARJAWSKDSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-ketoglutarate and NADPH as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 524.47, ALogP 6.03, HBA 7, HBD 2, PSA 84.85, QED 0.3
Compound (SMILES): CCC1(N)CN(c2cncc(-c3ccc4[nH]nc(C)c4c3)n2)C1
InChIKey: XPGYPCLKHIMYPQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.78
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: UQPUHWNJYREPPG-UHFBRTMNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 4318.88
Compound (SMILES): COc1cccc(C(=O)N2CCN(CCOc3c(C)occc3=O)CC2)c1
InChIKey: LTKGYQPBMUVOKP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.42, ALogP 1.79, HBA 6, HBD 0, PSA 72.22, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2nccc(-c3c(-c4cccc(N)c4)nc4sccn34)n2)cc1
InChIKey: YCCTZWWESZMBRL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 505.63, ALogP 3.8, HBA 9, HBD 3, PSA 127.3, QED 0.22
Compound (SMILES): CC(c1ccc2ncccc2c1)c1nnc2sc(-c3cnn(C)c3)nn12
InChIKey: AMVSPCWTSDZDPI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.43, ALogP 3.29, HBA 8, HBD 0, PSA 73.79, QED 0.49
Compound (SMILES): COc1cc(C#Cc2sc(NC(=O)NCCOCC3CC3)nc2C)ccn1
InChIKey: XJLCEAQXUPZICS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.48, ALogP 2.8, HBA 6, HBD 2, PSA 85.37, QED 0.56
Compound (SMILES): COc1ccc(-n2cc(-c3ccc(C(=O)O)c(CO)c3)c3cc(-c4ccc(C(=O)O)cc4)cnc32)cc1
InChIKey: XEWHJLIKJRXHFB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 20 uM DiFMUP by DiFMUP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.5, ALogP 5.26, HBA 6, HBD 3, PSA 121.88, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NS(=O)(=O)c2ccc(C)cc2)c2cccc3c2CCN3C(C(=O)NS(=O)(=O)c2ccc(C)cc2OC)c2cccc(OC)c2)cc1
InChIKey: CKXPPUCCQVLHDB-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 863.01, ALogP 4.64, HBA 12, HBD 2, PSA 194.79, QED 0.15
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CCCN1CCC(n3cc(-c4ccccc4)nn3)CC1)c(=O)n2C
InChIKey: MKXVFJGHNBUXQF-XMMPIXPASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using Gly-Pro-p-nitroanilide as substrate incubated for 1 hr
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 584.73, ALogP 1.83, HBA 12, HBD 1, PSA 125.03, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2CN(C)Cc3cc(Cl)ccc32)CC1
InChIKey: GXYCMWVNOWQDFM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 384.91, ALogP 3.8, HBA 3, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(F)c(C(F)(F)F)c1)c(O)c2O
InChIKey: BCUAKYWNTIAODD-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 481.38, ALogP 3.83, HBA 6, HBD 3, PSA 120.77, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1NC(=O)c1[nH]c(C)c2c1CCCCC2=O
InChIKey: AFNYOROEWXANDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) at 25 degree C by ITC analysis
Measurement: Kd = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 474.58, ALogP 2.43, HBA 6, HBD 2, PSA 111.81, QED 0.64
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(C#CCO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIKey: SVDRARONQMNMOU-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-6 tagged BRD4 BD1 bromodomain (unknown origin) incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 476.6, ALogP 4.22, HBA 8, HBD 1, PSA 89.6, QED 0.45
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cccc(F)c2)ncn1
InChIKey: VPQABBXVYSTBHJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 392.43, ALogP 2.62, HBA 5, HBD 2, PSA 78.35, QED 0.67
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: IULRPZWWLAZNKF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 364.33, ALogP 2.39, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccccn2c1=O)c1ccc(F)cc1
InChIKey: SPKIBTHWMHFALZ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.32, ALogP 1.51, HBA 5, HBD 1, PSA 68.4, QED 0.79
Compound (SMILES): O=C1c2ccccc2C(=O)C12N1CSC[C@@H]1[C@@H](c1ccc(Br)cc1)[C@@]21CSc2ccccc2C1=O
InChIKey: SCQQXZRAZLNMAM-WHCXKFMVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 34560 nM (pChEMBL 4.460000038146973)
Descriptors: MW 562.51, ALogP 5.71, HBA 6, HBD 0, PSA 54.45, QED 0.35
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CC[N+](C)(C)C2.[I-]
InChIKey: QTJOIFQCDBGGFP-UHFFFAOYSA-M
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 517.08, ALogP 4.94, HBA 7, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): Cc1cc(N2CCC3(CCNC3)C2)n2ncnc2n1
InChIKey: KPSKRSDOPQQYCQ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.33, ALogP 0.62, HBA 6, HBD 1, PSA 58.35, QED 0.81
Compound (SMILES): Cc1cccc2c3c([nH]c12)CCN(C(=O)c1cc(C(F)(F)F)[nH]n1)C3
InChIKey: CVEVADJGEODMRO-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of human CFTR F508 deletion mutant expressed in rat FRT cells coexpressing HS-YFP assessed as increase in iodide influx pre-incubated for 15 to 30 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 348.33, ALogP 3.42, HBA 2, HBD 2, PSA 64.78, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: KKXHZHXNGKZLSQ-QLVBAEIESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 4220.67
Compound (SMILES): O=C(CNC(=O)Nc1ccc(Br)cc1)Nc1cccnc1
InChIKey: OCTDHNPSJYVWOH-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 349.19, ALogP 2.6, HBA 3, HBD 3, PSA 83.12, QED 0.79
Compound (SMILES): Cl.NC[C@@H]1C[C@H]1c1c(OCCF)ccc2occc12
InChIKey: JMBNFFBZCFTGQK-QLSWKGBWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 249.28, ALogP 2.84, HBA 3, HBD 1, PSA 48.39, QED 0.89
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(F)cc2s1
InChIKey: XZFPTXVCUYVBAT-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.57, ALogP 4.17, HBA 6, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): CCCC(C)COc1ccc([C@@H](NC(=O)[C@@H](C)c2ccccc2)C(=O)NC2CC2)cc1
InChIKey: HCTLHRPZBIKFFM-OZOSHOQESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 422.57, ALogP 4.74, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): COc1ccccc1C(/C=C/c1ccccc1Cl)=N/NC(=O)Cn1c(=O)oc2ccc(Cl)cc21
InChIKey: OTGKIAROBJFHHJ-HLVAAXJRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 496.35, ALogP 5.14, HBA 6, HBD 1, PSA 85.83, QED 0.28
Compound (SMILES): CN1C[C@@H]1CCCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.Cl
InChIKey: NYOGAVXKLRFXGT-FOFLBYBQSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to GST-tagged ERRgamma LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 506.48, ALogP 6.65, HBA 3, HBD 1, PSA 32.47, QED 0.18