lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#Cc4ccc(C5CCC5)s4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ACYFZFXOVXITMB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 672.83, ALogP 6.75, HBA 8, HBD 2, PSA 128.17, QED 0.17
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5c(c4)CNCC5)cc3c2)cn1
InChIKey: FYWHDKNIOGTDJK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are prepared in 1× Kinase buffer to final concentrations of 0.04 μg/mL, 46 μM, and 4 μM respectively. The mixture is allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 serve as control reactions. After incubation, diluted Development Buffer is added to the reaction and allowed to further incubate for one hour at room temperature. The plate is read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer). The Emission ratio (Em) is calculated as a ratio of the coumarin (C) emission signal (at 445 nm)/Fluorescein (F) emission signal (at 520 nm). The percent phosphorylation is then calculated using the following formula: [1−((Em ratio×F100%)−C100%)/((C0%−C100%)+(Em ratio×(F100%−F0%)))].
Measurement: EC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 383.46, ALogP 3.53, HBA 5, HBD 2, PSA 71.84, QED 0.57
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: JYMVKEPMDBDVLD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat liver homogenates sigma 1 receptor assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 391.56, ALogP 3.68, HBA 3, HBD 0, PSA 26.79, QED 0.75
Compound (SMILES): CCOC(=O)[C@H]1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: OOXYSQKNWMKEJL-RCZSKKKRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-DBD fused RORgammat LBD expressed in human Jurkat cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 570.5, ALogP 6.32, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3ccc(O)cc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: KEGUIZOWBNACNM-LLNQJMKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.56, ALogP 2.19, HBA 7, HBD 4, PSA 111.49, QED 0.5
Compound (SMILES): Cc1ncc(-c2nc3c(-c4ccc5c(c4)[C@](C)(CC4CC4)C(=O)N5)ncnc3n2C)cn1
InChIKey: VDDKXFOTCDPZJB-DEOSSOPVSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.5, ALogP 3.81, HBA 7, HBD 1, PSA 98.48, QED 0.53
Compound (SMILES): Cc1cccc(C)c1NC(=O)CCCN1C(=O)c2cccnc2C1=O
InChIKey: GYNLEYKWJTTXLR-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 337.38, ALogP 2.71, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1cc2c(nc(NC(=O)CCCc3cn(CCCCCCNC(=O)c4ccc(-c5c6ccc(=N)c(S(=O)(=O)O)c-6oc6c(S(=O)(=O)O)c(N)ccc56)c(C(=O)O)c4)nn3)n3nc(-c4ccco4)nc23)n1
InChIKey: IOKXPHQDEDXKEP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1008.02
Compound (SMILES): Cn1c(C(=O)Nc2cccc3c2N(Cc2ccc(OC4CCNCC4)cc2)CCC3)cc2ccc(Cl)cc21
InChIKey: ZGCTXXJBCWEQMD-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 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 529.08, ALogP 6.17, HBA 5, HBD 2, PSA 58.53, QED 0.31
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC(CN3CC5(CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C3)C4)nc2)N1CC(C)(C)F
InChIKey: QFRXPTNFPOHCTQ-VZGKAOHESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent ligand from human recombinant GST-tagged ER-alpha ligand binding domain (307 to 554 residues) incubated for 15 mins by TR-FRET based competitive assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 842.08, ALogP 6.4, HBA 9, HBD 2, PSA 121.01, QED 0.19
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)Cn1ncc2ccccc21
InChIKey: ZGQPIMWXKNEXQL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated for 45 mins by reverse-phase HPLC-based fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 358.4, ALogP 4.48, HBA 5, HBD 0, PSA 53.35, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: SIHUTENTPZILPK-JCHYYCFVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.129 nM (pChEMBL 9.890000343322754)
Descriptors: MW 786.93, ALogP 5.96, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): Cc1cc(Nc2ccc(F)cc2)n2nc(SCC(=O)c3ccccc3)nc2n1
InChIKey: GBPQYHPPWLDXOH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.45, ALogP 4.29, HBA 7, HBD 1, PSA 72.18, QED 0.39
Compound (SMILES): CCC[C@](C)(O)[C@H]1CC23C=C[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(C)[C@@H]3C5
InChIKey: KBKSVRDSTJRCDJ-OSHQJYHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.0136 nM (pChEMBL 10.869999885559082)
Descriptors: MW 397.52, ALogP 2.51, HBA 5, HBD 3, PSA 73.16, QED 0.68
Compound (SMILES): O=C1/C(=N/c2nc3ccccc3[nH]2)c2ccccc2N1C(=O)c1ccc(Cl)cc1Cl
InChIKey: CWMYQFOLLONODX-ZXVVBBHZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using (AMC) arachidonoyl amide as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 435.27, ALogP 5.18, HBA 4, HBD 1, PSA 78.42, QED 0.44
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cccc(O)c4)c(=O)c3c2CN(C)CC2CCCCN2)c1
InChIKey: DKSXRMBAFYCRPH-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.62, ALogP 4.34, HBA 7, HBD 2, PSA 83.28, QED 0.42
Compound (SMILES): O=C(C(CNC1CCCCC1)c1ccc(Cl)cc1)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
InChIKey: FLEMFKPMFYVXDZ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of full length human Akt3 S472D mutant using GRPRTSSFAEGKK as substrate incubated for 40 mins by scintillation counting method
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 524.13, ALogP 5.19, HBA 6, HBD 1, PSA 61.36, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C(CC1CC1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: SHSSELHGQOXYDH-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 478.94, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NCC(F)F)C[C@H]12
InChIKey: ZNKUCFWFNBRIDC-KAUSPNNYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 354.32, ALogP -0.93, HBA 8, HBD 4, PSA 139.18, QED 0.56
Compound (SMILES): N#Cc1cnc2c(N3CCOCC3)cccc2c1N1CCN(c2ccccc2F)CC1
InChIKey: UHXPYYUMYJVKRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.49, ALogP 3.41, HBA 6, HBD 0, PSA 55.63, QED 0.65
Compound (SMILES): CCN(Cc1cc2c(nc1C=O)N(C(=O)Nc1cc(NCCOC)c(C#N)cn1)CCC2)C(C)=O
InChIKey: LYVKHZZBBRVBSG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q03142
Assay: Inhibition of FGFR4 in mouse BAF3 cells assessed as decrease in FGFR4 phosphorylation incubated for 40 mins
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 479.54, ALogP 2.57, HBA 8, HBD 2, PSA 140.55, QED 0.41
Compound (SMILES): Cc1cncc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: CWOXPORORXFWHF-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): CCC(=O)NCCc1nncc2ccc(OC)cc12
InChIKey: BROGTHILAVJTAU-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 259.31, ALogP 1.71, HBA 4, HBD 1, PSA 64.11, QED 0.89
Compound (SMILES): Cn1c(=O)ccn(CCOc2cc(OS(=O)(=O)F)ccc2Oc2cc(Cl)cc(C#N)c2)c1=O
InChIKey: DLYRWYDJKQTSQZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Covalent inhibition of recombinant wild type HIV-1 reverse transcriptase using poly(rA)350/oligo(dT)16 as template/primer preincubated followed by substrate addition measured after 1 hr by pico-green reagent based fluorescence analysis
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 495.87, ALogP 2.54, HBA 10, HBD 0, PSA 129.62, QED 0.44
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NCCc1ccccc1
InChIKey: BWIHWOMRBPFGDA-XVAYZXCPSA-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 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 437.54, ALogP 3.25, HBA 5, HBD 2, PSA 91.76, QED 0.59
Compound (SMILES): N#Cc1cnc(Nc2cc(NC[C@@H]3CNCCO3)c(-c3cccc(F)c3)cn2)cn1
InChIKey: ICHCXQHWTRNWIJ-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 405.44, ALogP 2.69, HBA 8, HBD 3, PSA 107.78, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCN(CC2(F)CC2)C[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: MCOWERZUOCNRPO-ICSRJNTNSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 540.55, ALogP 3.14, HBA 7, HBD 2, PSA 113.25, QED 0.45
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccccc1Br)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: VVOOPTGUBVXDFL-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 491.36, ALogP 5.43, HBA 4, HBD 0, PSA 40.8, QED 0.36
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: UNHCZIVFQASELX-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 426.49, ALogP 4.98, HBA 4, HBD 0, PSA 40.8, QED 0.43
Compound (SMILES): CC(C)C(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIKey: KMPUPVNGHDHCFQ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 373.45, ALogP 5.24, HBA 2, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCO3)CC2)CCc2ccc(Cl)cc21
InChIKey: ZCTLRJWCRUVTOB-CFFRYYMNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 98.3 nM (pChEMBL 7.010000228881836)
Descriptors: MW 419.01, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): COc1cc(NC(c2ccc(CN3CCNCC3)cc2)c2cccc(Cl)c2)n2nc(C)nc2n1
InChIKey: OFTWJPLFLODPKW-UHFFFAOYSA-N
Target: Chloroquine resistance transporter (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N623
Assay: Inhibition of Plasmodium falciparum Dd2 CRT expressed in Xenopus laevis oocyte assessed as inhibition of [3H]-CQ transport incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478, ALogP 3.7, HBA 8, HBD 2, PSA 79.61, QED 0.42
Compound (SMILES): CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)c(COc2cccc3c(-n4ccnc4)cc(C)nc23)c1Cl
InChIKey: NODLHZFRDVYILE-FQEVSTJZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgamma in human CD4+ T cells assessed as inhibition of IL17A secretion after 72 hrs by ELISA
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 574.49, ALogP 4.51, HBA 7, HBD 1, PSA 106.42, QED 0.35
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1cc2ccccc2[nH]1)c1ccccc1C#N
InChIKey: QALHICXPUWAZPC-OSLVRNTLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to estrogen receptor (unknown origin)
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 418.5, ALogP 6.51, HBA 2, HBD 2, PSA 76.88, QED 0.28
Compound (SMILES): COc1ncc(-c2cc3c(N4C[C@@H](C)O[C@@H](C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: SHQSUCIKRILTJV-OKILXGFUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 547.61, ALogP 4.45, HBA 9, HBD 1, PSA 106.54, QED 0.38
Compound (SMILES): NS(=O)(=O)N1CCC2(CC1)C[C@H]2COc1cccc(NCC(F)(F)F)n1
InChIKey: WOQUEGQKMBRRIW-NSHDSACASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of recombinant human AChR alpha7 expressed in HEK cells co-expressing RIC-3 at -60 mV holding potential treated for 58 sec followed by acetylcholine applied for 1 sec measured potentiation effect by automated patch clamp electrophysiological method
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 394.42, ALogP 1.74, HBA 5, HBD 2, PSA 97.55, QED 0.77
Compound (SMILES): COC(=O)[C@@]1(OC)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: RSMGKDNRKDOIHL-KEFSCGHKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.51, ALogP 4.31, HBA 7, HBD 1, PSA 83.72, QED 0.38
Compound (SMILES): COc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2c(F)c1N1CCN[C@H](C)C1
InChIKey: IWDGEMCAGXBOIK-CQSZACIVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 447.51, ALogP 4.03, HBA 6, HBD 2, PSA 86.08, QED 0.5
Compound (SMILES): CN1CCC(Nc2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: HDSBIKKEXWKQIQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.54, ALogP 3.79, HBA 7, HBD 2, PSA 87.97, QED 0.49
Compound (SMILES): Oc1ccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)cc1Cl
InChIKey: WUCROGHORREYJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET in human SNU-5 cells measured after 6 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 392.27, ALogP 4.53, HBA 7, HBD 2, PSA 75.34, QED 0.53
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)nc2ccsc12
InChIKey: SIKLWCJIGALKPQ-SNAWJCMRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase K103N mutant in HIV-1 infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 560.71, ALogP 5.46, HBA 9, HBD 1, PSA 111.45, QED 0.3
Compound (SMILES): Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1
InChIKey: RZGFWGNCSYUEPR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to human TNF measured after 2 hrs by surface plasmon resonance
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.52, ALogP 4.58, HBA 6, HBD 1, PSA 68.76, QED 0.45
Compound (SMILES): O=C(N1CCN(c2ncccc2Cl)CC1)N1CCNc2cc(Cl)ccc21
InChIKey: USZUKHZLEYGNNQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human V1a receptor expressed in human 1321N1 cells assessed as decrease in Arg8-vasopressin-stimulated calcium flux by fluorometric calcium assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.29, ALogP 3.56, HBA 4, HBD 1, PSA 51.71, QED 0.81
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cccc5[nH]4)c3n2)c1
InChIKey: OWDPPIYUJNRWCB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.53, ALogP 5.29, HBA 5, HBD 2, PSA 86.38, QED 0.38
Compound (SMILES): Cc1ccc2nc(N)c(-c3ccc(O)cc3)n2c1
InChIKey: YOUVJLAWWDUBRV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 47 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96K76
Assay: Inhibition of USP47 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.28, ALogP 2.6, HBA 4, HBD 2, PSA 63.55, QED 0.69
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)c(Cl)c12)c1ccccc1F
InChIKey: PSNVRMJOZNVVGO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 471.36, ALogP 6.54, HBA 5, HBD 2, PSA 70.93, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccncc6)ccnc5[nH]4)c3c2)c1
InChIKey: WVIFZDLPAJYXGL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 487.57, ALogP 6.21, HBA 5, HBD 3, PSA 112.24, QED 0.27
Compound (SMILES): N[C@@H](COc1ccc2c(c1)OCc1cnccc1-2)Cc1ccccc1
InChIKey: BLJRGKGBUVZYAP-QGZVFWFLSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 332.4, ALogP 3.59, HBA 4, HBD 1, PSA 57.37, QED 0.78
Compound (SMILES): N#Cc1ccc(N2CC3CCC2CN3C(=O)CCS(=O)(=O)c2cccc3ncsc23)nc1
InChIKey: GLVGMYKDXQSJGG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human recombinant muscarinic receptor M1 expressed in CHO-K1 cells assessed as EC80 acetylcholine-induced calcium flux incubated for 30 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.58, ALogP 2.61, HBA 8, HBD 0, PSA 107.26, QED 0.57
Compound (SMILES): COc1ncc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cn1
InChIKey: NIOQYHHHCUJZIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.32, ALogP 2.49, HBA 6, HBD 2, PSA 111.22, QED 0.76
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccc(-c3ccc(Cl)cc3)cc2)n1
InChIKey: PCRACKRCKRHQQW-IBGZPJMESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 500.96, ALogP 4.54, HBA 5, HBD 1, PSA 86.09, QED 0.54
Compound (SMILES): CCC(C(=O)Nc1ccc(Cl)cc1)N1CCC2(CCOc3cc(C(F)(F)F)ccc32)CC1
InChIKey: DAWSINFMEXSXDH-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 466.93, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccc(O)cc1O
InChIKey: NWLZYXXMBKLIJE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.33, ALogP 2.55, HBA 3, HBD 4, PSA 85.35, QED 0.6
Compound (SMILES): Cc1cc(Nc2cn(C)nc2N)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: UXIRCXIRZUXJSJ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human N-terminal DYKDDDDK-tagged MNK1(1 to 424 residues) expressed in baculovirus expression system using TATKSGSTTKNR as substrate preincubated for 10 mins followed by ATP addition and measured after 40 mins by luminescence based assay
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 342.4, ALogP 1.58, HBA 7, HBD 3, PSA 106.97, QED 0.77
Compound (SMILES): C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1F)C(N)=O
InChIKey: CPQGLSHFPYUJMC-NSHDSACASA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 320.34, ALogP 2.51, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ncc(N3CCC(N(C)C)CC3)s2)c1
InChIKey: RRPYRSMWUNOMAJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.52, ALogP 3.05, HBA 6, HBD 2, PSA 77.57, QED 0.73
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(C)C)nc2[nH]ccc12
InChIKey: JNEYRGCOLYRABZ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant full-length LRRK2 (unknown origin) expressed in SH-SY5Y cells assessed as reduction in Ser935 phosphorylation after 60 mins by Alpha Screen assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 425.49, ALogP 3.36, HBA 7, HBD 2, PSA 101.6, QED 0.6
Compound (SMILES): C[C@H](C(=O)N[C@@H](C(=O)NCc1ccc[nH]1)c1ccc(OCC2CCC2)cc1)c1ccccc1
InChIKey: CYIBHWXUOGVJQF-UQBPGWFLSA-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 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 445.56, ALogP 4.47, HBA 3, HBD 3, PSA 83.22, QED 0.43
Compound (SMILES): O=C(Nc1cnccn1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: VLUGBPGFMVOHCS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 413.49, ALogP 3.65, HBA 6, HBD 2, PSA 99.69, QED 0.52
Compound (SMILES): N/C(=N/C(=O)NCCNC(=O)C(F)F)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: MBSVTJRCFWBYMP-VQIWEWKSSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Antagonist activity at Y1 receptor in human HEL cells assessed as reduction in pNPY-induced calcium mobilization preincubated for 15 mins followed by pNPY stimulation and measured immediately by Fura-2 dye based fluorescence assay
Measurement: IC50 = 0.1096 nM (pChEMBL 9.960000038146973)
Descriptors: MW 637.69, ALogP 2.1, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3cccnc23)CC1
InChIKey: SIINLBKMJGQYNO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.38, ALogP 5.15, HBA 4, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): CCNC(=O)N1CCN(c2ncnc3ccc(OC)cc23)CC1
InChIKey: FLSPBGAIGNIIOF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125l]-lodomelatonin from human MT2 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 315.38, ALogP 1.49, HBA 5, HBD 1, PSA 70.59, QED 0.93
Compound (SMILES): CC(Nc1c(Cl)cnc2ccc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccn1
InChIKey: SLKZPRFZJOVYEX-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of exogenous human TNFalpha in HEK-Blue-CD40L cells assessed as reduction in TNF-alpha-induced NFkappaB activation incubated for 18 hrs by quanti-blue based SEAP assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 419.92, ALogP 5.14, HBA 6, HBD 2, PSA 83.82, QED 0.47
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]cc4/C=C/c4cncc(F)c4)nc23)CC1
InChIKey: ORGDJFFHLOIVSB-NSCUHMNNSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 404.45, ALogP 2.8, HBA 6, HBD 2, PSA 89.62, QED 0.54
Compound (SMILES): CC1(C(=O)N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(OC(F)(F)Cl)ccn5)cc4F)c4c(N)nccn34)C2)COC1
InChIKey: LHUWQFXYZQHDNT-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expression preincubated for 1 hr followed by stimulation with goat anti-human IgM F(ab')2 for 18 hrs by immunostaining analysis
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 630.03, ALogP 4.68, HBA 9, HBD 2, PSA 136.97, QED 0.28
Compound (SMILES): CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(O)=C2C1c1ccc(C(F)(F)F)cc1
InChIKey: NNTIUAYUQKWPSI-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGLUT1 that are glucose transport deficient and complemented with the human glucose transporter GLUT1. Activity is measured by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 592.66, ALogP 8.85, HBA 5, HBD 1, PSA 71.36, QED 0.27
Compound (SMILES): COc1ccc([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: ACWDLPJOHUSGSY-HOTGVXAUSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 343.36, ALogP 2.24, HBA 3, HBD 3, PSA 79.46, QED 0.8
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4nc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: AUJXPBQCBPELRL-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 428.5, ALogP 2.43, HBA 8, HBD 1, PSA 92.07, QED 0.53
Compound (SMILES): CCCC[C@@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: CYONUIQGZDGWMR-VIFPVBQESA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human cryopreserved PBMC assessed as induction of IFNalpha production measured after 24 hrs
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 261.33, ALogP 1.57, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(CSc3ccccc3C(F)(F)F)C2)n1
InChIKey: IAMFFGDLTXXICN-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from MBP-tagged RBP4 (unknown origin) expressed in Escherichia coli assessed as reduction in untagged Eu-labelled TTR-RBP4 interaction measured after overnight incubation by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 397.42, ALogP 4.12, HBA 5, HBD 1, PSA 66.32, QED 0.77
Compound (SMILES): COc1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: BLMDVYRPCVHXPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human recombinant CLK4 using YRRAAVPPSPSLS substrate by radiometric scintillation assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 291.31, ALogP 3.89, HBA 4, HBD 1, PSA 63.94, QED 0.62
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: MSOYNLJXRFELEM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 488.6, ALogP 5.93, HBA 5, HBD 2, PSA 86.8, QED 0.31
Compound (SMILES): COc1ccc(CC(=O)N2CCC[C@H](c3ccnc4ncnn34)C2)cc1OC
InChIKey: CAIKQTIAGHXTOX-HNNXBMFYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of 6xHis-tagged human recombinant PDE3A expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 4898 nM (pChEMBL 5.309999942779541)
Descriptors: MW 381.44, ALogP 2.09, HBA 7, HBD 0, PSA 81.85, QED 0.67
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc(N)c(C(F)(F)F)c2)cc1
InChIKey: UQDWJMZFFRYYMX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 344.36, ALogP 3.65, HBA 3, HBD 2, PSA 72.19, QED 0.83
Compound (SMILES): CO[C@@]12CC[C@H](NCCCC(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HAVQMMOFQDNJHT-MOSLHWROSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H][Ile5,6]deltorphin II from delta opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 402.49, ALogP 1.65, HBA 6, HBD 3, PSA 91.26, QED 0.62
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3nc(C(F)(F)F)ncc3C2=O)c1)c1cccs1
InChIKey: MNOIUVGGVHWYLP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.54, ALogP 4.38, HBA 7, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): CCn1c2ccccc2c2ccnc(-c3ccccn3)c21
InChIKey: MUQXMFODCOGCJD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotinylated Bim peptide (81 to 106 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells preincubated for 1 hr followed by biotinylated Bim peptide addition measured after 2 hrs by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.34, ALogP 4.27, HBA 3, HBD 0, PSA 30.71, QED 0.55
Compound (SMILES): C=CCOc1ccc2c(c1[C@H]1C[C@@H]1CN)CCO2.Cl
InChIKey: FZWYHBPGWPDQNR-IYJPBCIQSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 245.32, ALogP 2.25, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): O=C(c1c(F)cccc1-c1ncccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIKey: WQGAVWGGVVYYFU-WQVCFCJDSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to human OX2R
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 458.42, ALogP 3.95, HBA 6, HBD 1, PSA 83.9, QED 0.6
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc(F)cc1
InChIKey: ROUCAEOTGWEOQC-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance based Cheng-Prusoff equation analysis
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 312.3, ALogP 2.04, HBA 5, HBD 2, PSA 80.04, QED 0.77
Compound (SMILES): CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C)n3)c1)C2=O
InChIKey: YGXYMHVIWJXJFG-INIZCTEOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY47
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2148 nM (pChEMBL 5.670000076293945)
Descriptors: MW 405.46, ALogP 2.9, HBA 8, HBD 1, PSA 100.28, QED 0.71
Compound (SMILES): COc1ccc2cc(S(=O)(=O)N[C@@H]3CCN(CCCc4noc5ccccc45)C3)ccc2c1
InChIKey: QVZCCZRTVHTBPK-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 465.58, ALogP 3.98, HBA 6, HBD 1, PSA 84.67, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CYQYBXRQNHZQGK-WJEUDXBVSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 2062.49
Compound (SMILES): Cc1nc(NC(=O)NC[C@H](C)OCC2CC2)sc1C#Cc1ccncc1
InChIKey: MUCBGWQDHLDMPA-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma in human THP-1 cells assessed as reduction in Akt phosphorylation at Ser473 residue
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.48, ALogP 3.18, HBA 5, HBD 2, PSA 76.14, QED 0.77
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: LOECSGUTAUQGIB-YZCAGTBWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 2626.94
Compound (SMILES): C[C@H](CN1CCCCCC1)NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIKey: IZFWXPXCTQFPQU-CYBMUJFWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Class 2A HDAC4 in human Jurkat E6.1 cells using Boc-Lys-(TFA)-AMC as substrate by fluorogenic assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.41, ALogP 3.75, HBA 5, HBD 1, PSA 71.26, QED 0.83
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1
InChIKey: BMWMKGNVAMXXCH-UHFFFAOYSA-N
Target: Early activation antigen CD69 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07108
Assay: Inhibition of CD69 in human whole blood preincubated for 30 mins followed by anti-human IgD stimulation and measured after 18 to 22 hrs by flow cytometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 435.53, ALogP 3.25, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H](c3[nH]c4ccccc4c3CCn3cc(-c4cccc(Cl)c4)nn3)N(C#N)C[C@@H]2CC[C@@H]1O
InChIKey: ZNXVYSTWUAFJFS-PPUVJRIJSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8 expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 559.07, ALogP 4.73, HBA 8, HBD 2, PSA 120.06, QED 0.26
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccccc2)[C@@H](C)C1
InChIKey: BDHMNSRVYVHWEZ-DOTOQJQBSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 179 nM (pChEMBL 6.75)
Descriptors: MW 377.49, ALogP 3.39, HBA 4, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Oc1ccc(C[C@@H]2CCc3cc(O)ccc32)cc1
InChIKey: XGRXLJYMKZFZBV-LBPRGKRZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at human ERalpha receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 240.3, ALogP 3.37, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)/C(C#N)=C/c2ccc(C)cc2)cc1
InChIKey: XICHPSAXUDZUGP-BHCMCYHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of red-ghrelin from SNAP-tagged human GHSR expressed in HEK293 cells incubated for 3 hrs at 4 degC or for 1 hr at room temperature by HTRF assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 677.81, ALogP 6.03, HBA 7, HBD 3, PSA 137.72, QED 0.1
Compound (SMILES): CC(C)Oc1ccc(-c2onc3c2CCc2cc(CN4CC(C(=O)O)C4)ccc2-3)cc1C#N
InChIKey: VLYFKDYNNQDDII-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 expressed in CHO cell membranes assessed as stimulation of [35S]-GTPgamma-S binding measured after 45 mins by liquid scintillation counting method
Measurement: EC50 > 63000 nM (pChEMBL 4.201000213623047)
Descriptors: MW 443.5, ALogP 4.28, HBA 6, HBD 1, PSA 99.59, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cc(C(N)=O)ccc4F)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: BRUUFCWHLTYUBK-QDLLFRBVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 548.06, ALogP 5.29, HBA 5, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(C#CC#Cc2c(F)cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2-c2ccccc2)[nH]1)C(C)C.Cl.Cl
InChIKey: MAHJAQUBKSDMBA-JCHYYCFVSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 3a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.459 nM (pChEMBL 9.34000015258789)
Descriptors: MW 804.92, ALogP 6.1, HBA 8, HBD 4, PSA 174.64, QED 0.14
Compound (SMILES): O=C(O)Cc1ccccc1CNC(=O)[C@@H]1CSSCCCCN[C@@H](Cc2ccc(O)cc2)CC(=O)N1
InChIKey: PQLKIXHAJNOYFQ-GMAHTHKFSA-N
Target: Interleukin-1 receptor antagonist protein (SINGLE PROTEIN), Homo sapiens
UniProt: P18510
Assay: Binding affinity to recombinant full length human IRAP expressed in HEK293T cells using Leu-MCA as substrate
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 531.7, ALogP 2.89, HBA 7, HBD 5, PSA 127.76, QED 0.35
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: FJTNCCYYNUGHTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 466.91, ALogP 3.86, HBA 5, HBD 1, PSA 60.03, QED 0.63