lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2ncc3c(n2)CCCC3=O)cc1
InChIKey: LJWVCXMFRNTURZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 63.9 nM (pChEMBL 7.190000057220459)
Descriptors: MW 318.36, ALogP 1.39, HBA 6, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nc(CO)cc12
InChIKey: FDQXPUBZWPOFIN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of GST-tagged human recombinant DYRK1A by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 242.28, ALogP 2.53, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): Fc1ccccc1-c1cn2c(COc3ccc4c(c3)OCO4)nnc2s1
InChIKey: IHXZOMUTOCUEKM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET using KKKSPGEYVNIEFG as substrate preincubated for 20 mins followed by [gamma-33P]ATP addition and measured after 2 hrs by filter-binding assay
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.38, ALogP 3.9, HBA 7, HBD 0, PSA 57.88, QED 0.55
Compound (SMILES): O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccncc2)c1
InChIKey: PNCAREFTTBHDNQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using Ulight-4EBP1 peptide as substrate measured after 1 hr by Lance Ultra assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 573.06, ALogP 4.57, HBA 9, HBD 2, PSA 117.63, QED 0.34
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(S(N)(=O)=O)cc3)c[nH]c2c1=O
InChIKey: BPUPNUCBWPAWSQ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate preincubated for 10 mins followed by substrate addition measured for 5 to 10 mins
Measurement: IC50 = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 521.58, ALogP 2.03, HBA 8, HBD 3, PSA 163.89, QED 0.36
Compound (SMILES): O=C(NN=C1CCCC1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: NROBJIDNAGOMJF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-B inhibitor deprenyl by Amplex red dye-based fluorescence assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 321.36, ALogP 1.25, HBA 5, HBD 3, PSA 107.86, QED 0.71
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCCN
InChIKey: QQEFVKIKYNWRHF-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK cells after 8 to 12 hrs by NFkappaB/SEAP reporter gene assay
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 355.44, ALogP 2.64, HBA 7, HBD 2, PSA 109.05, QED 0.63
Compound (SMILES): CS(=O)(=O)NC(=O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C1=O
InChIKey: SFOYPPNNXKWZGN-WSVATBPTSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 572.97, ALogP 3.87, HBA 8, HBD 1, PSA 118.44, QED 0.45
Compound (SMILES): NNC(=O)CSc1nnc(Cn2c(-c3ccco3)nc3ccccc32)s1
InChIKey: USGPWOHGULANRJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using TMB substrate by ELISA
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 386.46, ALogP 2.28, HBA 9, HBD 2, PSA 111.86, QED 0.23
Compound (SMILES): N#Cc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIKey: HNYQVJLQRVUHLH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux incubated for 30 mins measured for 300 secs at 1 sec interval by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 468.4, ALogP 5.57, HBA 5, HBD 1, PSA 83.21, QED 0.46
Compound (SMILES): COc1ccc(-c2c(Br)cn(Cc3ccc(F)cc3)c(=O)c2C(=O)NC2CCCCCC2)cc1
InChIKey: MJXAKHLEXLHOOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes after 90 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 527.43, ALogP 5.93, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): COC(=O)c1c(Nc2ccc(-c3cccc(C#N)c3)cc2)c2nccnc2n(O)c1=O
InChIKey: UTPSWZDPYPNAFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV1 integrase strand transfer activity using biotin-labeled double-stranded HIV-1 LTR U5 donor DNA substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins by ELISA
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 413.39, ALogP 3.1, HBA 9, HBD 2, PSA 130.13, QED 0.39
Compound (SMILES): Cn1c(COc2cccc(C(=O)O)c2)nc2ccc(Oc3ccc4ccoc4c3)cc21
InChIKey: VRMCTHIBYGIXEY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 414.42, ALogP 5.39, HBA 6, HBD 1, PSA 86.72, QED 0.4
Compound (SMILES): OB1OCc2ccc(NC(=S)Nc3ccc(F)cc3)cc21
InChIKey: NGTSDQJHZLWEBY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 302.14
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)O)c2nnc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XSXFVSYWZDKSFF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 Kelch domain (unknown origin) by surface plasmon resonance assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 616.63, ALogP 2.21, HBA 10, HBD 2, PSA 193.6, QED 0.24
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC1(c2ccccc2)CC1
InChIKey: PTQOPEVIFLGQLE-VWLOTQADSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in human HL60 cells assessed as induction of calcium mobilization
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 497.56, ALogP 4.66, HBA 4, HBD 4, PSA 129.16, QED 0.2
Compound (SMILES): CCCCCCOc1ccc(C(CCC)(CCC)c2ccc(O)c(C)c2)cc1C
InChIKey: LTGOOXRQAXIFHQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 Green from full-length untagged human ERalpha expressed in insect cells after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 396.62, ALogP 7.85, HBA 2, HBD 1, PSA 29.46, QED 0.37
Compound (SMILES): Cc1cc(N2CCN(c3nc(Nc4cccc(C(F)(F)F)c4)nc(Nc4ccc(F)c(Cl)c4)n3)CC2)n2ncnc2n1
InChIKey: AKHIAHNIELGDSR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by spectroscopy based Ellman's method
Measurement: IC50 = 2614 nM (pChEMBL 5.579999923706055)
Descriptors: MW 599.98, ALogP 5.24, HBA 11, HBD 2, PSA 112.29, QED 0.25
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C\c2ccccn2)C(=O)O1
InChIKey: HPLWAVLKHRTVRJ-XYOKQWHBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.36, ALogP 1.73, HBA 6, HBD 1, PSA 85.72, QED 0.67
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FGJWYXQUVLSPCC-ASFXGQTKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Inverse agonist activity at mouse MC5R expressed in HEK293 cells incubated for 2 hrs by AlphaScreen cAMP assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 963.15, ALogP -0.75, HBA 10, HBD 10, PSA 303.14, QED 0.06
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)N(c2ccc(Cl)cc2)CCn2nnc(C)c2-3)cn1
InChIKey: JPPYRYLQQXKOPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of human His-tagged Brd2 bromodomain 1 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 401.9, ALogP 5.43, HBA 5, HBD 0, PSA 46.84, QED 0.45
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCCN)c2c1
InChIKey: DOMIZPJZHXXHGH-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.47, ALogP 4.01, HBA 4, HBD 2, PSA 54.18, QED 0.73
Compound (SMILES): CC1CC(=O)N(Cc2nc3ccccc3n2CCCCO)c2ccccc2N1
InChIKey: SIONGGHXKIDIDE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 378.48, ALogP 3.55, HBA 5, HBD 2, PSA 70.39, QED 0.64
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC2(CCNC2)C1
InChIKey: CTOKGTMWBWWEDJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 1118 nM (pChEMBL 5.949999809265137)
Descriptors: MW 406.46, ALogP 2.48, HBA 4, HBD 2, PSA 78.09, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2.[Br-]
InChIKey: BAYNHPKOOCTZQJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 431.51, ALogP 2.93, HBA 4, HBD 1, PSA 82.5, QED 0.56
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: COLNOFWMIQPRKJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 322.32, ALogP 3.25, HBA 4, HBD 2, PSA 88.4, QED 0.77
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)c(N2CCN(Cc3ccc(C(F)(F)F)o3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O)NCCCC(=O)O
InChIKey: BYCACFYOTLMRLF-NDEPHWFRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 719.71, ALogP 4.78, HBA 10, HBD 2, PSA 122.18, QED 0.14
Compound (SMILES): O=C(NCc1ccc2c(c1)CCO2)c1ccc(-c2ncn[nH]2)nc1
InChIKey: ZNKPFJPDUSCIBK-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in 293FT cells using HIF-1 [alpha] as substrate after 20 mins by fluorescence polarization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 321.34, ALogP 1.73, HBA 5, HBD 2, PSA 92.79, QED 0.76
Compound (SMILES): COc1ccc(C(=O)NC(CC(=O)O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: KNARZXBKENLRAV-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: Inhibition of eEF2K (unknown origin) using peptide MH-1 as substrate after 2 hrs by ADP-Glo luminescent assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 355.43, ALogP 3.94, HBA 3, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCC1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc2N1c1ccn(C)n1
InChIKey: KSNXWDGHPBZSBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 478.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 486.56, ALogP 1.12, HBA 10, HBD 3, PSA 145.58, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1
InChIKey: BACUIVJHGVZWKI-DTXPUJKBSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19357
Assay: Antagonist activity at GLUT4 in rat adipocytes assessed as reduction in insulin-stimulated [3H]2-deoxyglucose uptake preincubated for 1 min followed by [3H]2-deoxyglucose addition measured after 1 min by liquid scintillation counting analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 611.7, ALogP 3.27, HBA 7, HBD 4, PSA 151.51, QED 0.15
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O
InChIKey: GJFHZVPRFLHEBR-KETROQBRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 catalytic domain (86 to 413 residues) expressed in Escherichia coli strain BL21 using [3H]cAMP as substrate after 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 4, PSA 107.22, QED 0.46
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/NC(=O)c4ccsc4)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UJHHBFGSHSNAMF-DXRCATNGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 531.03, ALogP 3.33, HBA 8, HBD 4, PSA 120.61, QED 0.26
Compound (SMILES): c1ccc(Cn2cnc3c(N4CCNCC4)nccc32)cc1
InChIKey: YFJRNYHRQIDJOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.37, ALogP 1.89, HBA 5, HBD 1, PSA 45.98, QED 0.8
Compound (SMILES): O=C(CCCCCCNC(=O)c1ccc(CNC2(c3ccccc3)CC2)cc1)NO
InChIKey: VCBHRMLUMWBNCG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 amino acids) (unknown origin) expressed in Escherichia coli BL21(DE) using H3K4me2 substrate by amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.53, ALogP 3.65, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): O=C(O)[C@@H](Cc1ccc(I)cc1)[C@H]1CS1
InChIKey: MTVXVQLVKDGYOV-VHSXEESVSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibition of bovine carboxypeptidase A using N-(4-methoxyphenylazoformyl)-Phe-OH as substrate preincubated for 3 hrs followed by susbtrate addition measured for 15 mins at 30 secs interval
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.18, ALogP 2.65, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=C(NC[C@@H]1[C@H]2CN(C(=O)CCc3cc(Cl)cc(Cl)c3)C[C@@H]12)c1ccc2[nH]c(=O)oc2c1
InChIKey: HMCLYGPQZCPCFN-NNZMDNLPSA-N
Target: Autotaxin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64610
Assay: Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rapidfire/MS-based analysis
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 474.34, ALogP 3.49, HBA 4, HBD 2, PSA 95.41, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NCCCN(C)Cc2ccccc2)c1
InChIKey: BUZMANQQSWHHCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from S1R in human Jurkat cell membranes after 2 hrs by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 312.41, ALogP 2.95, HBA 3, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): CCn1c(-c2ccccc2)nc2c(N)ncnc21
InChIKey: DURBCCLYBKKYNA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from recombinant human adenosine A3 receptor transfected in CHO cell membranes after 3 hrs by microbeta scintillation counting analysis
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 239.28, ALogP 2.1, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(c1cccc(C(F)(F)F)c1)C(=O)N2
InChIKey: IFLDYNHSGUMQGJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.35, ALogP 5.05, HBA 4, HBD 1, PSA 64.36, QED 0.67
Compound (SMILES): O=C(Nc1cc(Br)ccc1-c1nnn[nH]1)c1ccco1
InChIKey: WGZLBJQVNPPYMT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Desensitization of GPR35 in human HT-29 cells assessed as inhibition of zaprinast-induced dynamic mass redistribution pretreated for 1 hr followed by zaprinast stimulation
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.13, ALogP 2.47, HBA 5, HBD 2, PSA 96.7, QED 0.77
Compound (SMILES): CCc1cccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)c1
InChIKey: ODXLGPSRHTWRAQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 512.01, ALogP 7.4, HBA 5, HBD 3, PSA 92.08, QED 0.2
Compound (SMILES): NC(=O)c1cc2ccc(C3CC3)cc2n1-c1cccc(CCC(=O)O)c1
InChIKey: UVPYBWVGHSOTQZ-UHFFFAOYSA-N
Target: Group 10 secretory phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15496
Assay: Inhibition of recombinant human sPLA2-10 expressed in Escherichia coli BL21(DE3) using 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine as substrate pretreated for 20 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 348.4, ALogP 3.62, HBA 3, HBD 2, PSA 85.32, QED 0.71
Compound (SMILES): CC1=NN(C)C(=O)C(N2CCOCC2)C1
InChIKey: WXDBVRUCYCFCGU-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D expressed in Escherichia coli assessed as increase in cAMP levels after 60 mins by BIOMOLGREEN dye-based assay
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 211.26, ALogP -0.07, HBA 4, HBD 0, PSA 45.14, QED 0.61
Compound (SMILES): Cc1cc(C)cc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1
InChIKey: PEXKZGDNGWXGSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 90 mins using fluorogenic substrate ZMAL (Z-Lys(Ac)-AMC) by fluorescence based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 437.54, ALogP 3.51, HBA 4, HBD 3, PSA 98.74, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2c[nH]c3ccccc23)CC1)c1ccncc1
InChIKey: YDYHMLUYTBLTLD-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4n3)nc12
InChIKey: VODQJEUBIZNJSP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)CN1CC(C)OC(C)C1)CC2)c1ccccc1
InChIKey: BIANWMVQSDKEQI-KTMFPKCZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 566.66, ALogP 4.4, HBA 7, HBD 2, PSA 100.21, QED 0.34
Compound (SMILES): COc1ccc(-n2c(=O)[nH]c3cc(C(=O)NCc4ccc(Cl)cc4)sc3c2=O)nc1OC
InChIKey: AUGOOTCGUHUYHF-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of His tagged MBP-PHD3 (1 to 230 residues) (unknown origin) expressed in Escherichia coli using Cy5-labelled HIF2alpha as substrate preincubated for 3 mins followed by substrate addition nmeasured after 30 mins by LANCE assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.91, ALogP 2.74, HBA 8, HBD 2, PSA 115.31, QED 0.45
Compound (SMILES): CC(C)CCc1ccc2occ(OCCCO)c(=O)c2c1
InChIKey: JFTNBWBGFHFZKE-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 3.14, HBA 4, HBD 1, PSA 59.67, QED 0.8
Compound (SMILES): COC(=O)c1c(Nc2cccc3ccccc23)c2nccnc2n(O)c1=O
InChIKey: DRPGWTLQWVDMSX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 BH10 reverse transcriptase RNase H activity expressed in Escherichia coli using [32P]-labeled template primer 31Trna/21P as substrate pretreated for 5 mins followed by substrate addition by polyacrylamide gel electrophoresis method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.35, ALogP 2.71, HBA 8, HBD 2, PSA 106.34, QED 0.43
Compound (SMILES): O=C(Oc1ccccc1)N1CCC(CCn2c3ccccc3c3ccccc32)CC1
InChIKey: BPUKVEZQYNTOHL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes assessed as reduction in enzyme-mediated 4-pyren-1-ylbutanoic acid release using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate incubated fro 60 mins by reversed phase HPLC method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 398.51, ALogP 6.1, HBA 3, HBD 0, PSA 34.47, QED 0.42
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)cc(C3CCCC3)c2)c2ccccc21
InChIKey: TWRSFHINBNCZHD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 390.44, ALogP 4.91, HBA 4, HBD 2, PSA 88.4, QED 0.66
Compound (SMILES): N=C(N)Nc1cccc(C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)Nc2ccccc2)c1
InChIKey: VVIGVXDFMPIPRO-HNNXBMFYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of p53 from MDM4 in human SHSY-5Y cells incubated for 10 mins by sandwich ELISA method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.43, ALogP 0.32, HBA 5, HBD 7, PSA 186.5, QED 0.22
Compound (SMILES): Oc1ccc(Cl)cc1-c1cncn1Cc1cc2cc(Br)ccc2[nH]1
InChIKey: OHQWRWBATWFKHD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 expressed in HEK293 cells assessed as reduction in kynurenine production after 30 mins
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 402.68, ALogP 5.2, HBA 3, HBD 2, PSA 53.84, QED 0.49
Compound (SMILES): CN(C(=O)[C@@H](CC(=O)O)CC1CCCC1)c1nc(-c2ccccc2Cl)cs1
InChIKey: ABCKFBCOWDNJJY-CQSZACIVSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Displacement of [3H]ES227703 from human FFA2R expressed in CHOK1 cells after 60 mins by TopCount scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 406.94, ALogP 5.1, HBA 4, HBD 1, PSA 70.5, QED 0.69
Compound (SMILES): c1cc2cc3c(cc2c([C@@H]2Oc4ccc5c(c4O2)OCO5)n1)OCO3
InChIKey: SEUMLOBCHYNRSX-GOSISDBHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using S-acetylthiocholine iodide as substrate pretreated for 20 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.29, ALogP 3.16, HBA 7, HBD 0, PSA 68.27, QED 0.68
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(C1)CN(C(=O)C1CC1)C2
InChIKey: FALSUKQEJNJIJI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Binding affinity to PARP1 in human OVCAR8 cells assessed as reduction in [125I]-KX1 binding by gamma counting analysis
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 446.48, ALogP 2.35, HBA 4, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): CCOc1ccc(Nc2ccc(/C(=C3/C=C/C(=[N+](/CC)Cc4cccc(S(=O)(=O)[O-])c4)C=C3C)c3ccc(N(CC)Cc4cccc(S(=O)(=O)[O-])c4)cc3C)cc2)cc1.[Na+]
InChIKey: RWVGQQGBQSJDQV-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 15230 nM (pChEMBL 4.820000171661377)
Descriptors: MW 832.06, ALogP 9.31, HBA 8, HBD 2, PSA 139.08, QED 0.08
Compound (SMILES): CCC1Oc2ccc(Cl)cc2C2CC(C)=NN2C1=O
InChIKey: DEJNSWVCEXLTOE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 12830 nM (pChEMBL 4.889999866485596)
Descriptors: MW 278.74, ALogP 3.16, HBA 3, HBD 0, PSA 41.9, QED 0.79
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OC(=O)c2c(C)oc3c2C(=O)c2ncccc2C3=O)cc1)NC(C)=O
InChIKey: FKIJJKFQSLEQPF-KRWDZBQOSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 476.44, ALogP 2.2, HBA 9, HBD 1, PSA 141.87, QED 0.33
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCCCCC(=O)NO)CC1
InChIKey: KCNXPULEWIDILM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 736.78, ALogP 8.82, HBA 6, HBD 2, PSA 97.71, QED 0.1
Compound (SMILES): COc1ccc2c(c1)CCC(Cc1cc[n+](Cc3cccc(C(F)(F)F)c3)cc1C(C)=O)C2=O.[Br-]
InChIKey: WRRCVQIBIBJLKL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 307.5 nM (pChEMBL 6.510000228881836)
Descriptors: MW 468.5, ALogP 5.24, HBA 3, HBD 0, PSA 47.25, QED 0.37
Compound (SMILES): CCn1ccc2c3c(=O)cc(-c4cccc5ccccc45)[nH]c3ccc21
InChIKey: UEGKCLCHGCXBCF-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of full length recombinant human GST-tagged CSNK1D expressed in baculovirus expression system using casein as substrate incubated for 10 mins in presence of ATP by KinaseGlo luminescence assay
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 338.41, ALogP 5.32, HBA 2, HBD 1, PSA 37.79, QED 0.46
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(C5CCN(C)CC5)c4)c3)c2)cc1
InChIKey: ZJTRWGZUSIPHTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human GST-tagged ALK expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 524.67, ALogP 5.67, HBA 7, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): COc1ncc(-c2cc(OC3CCC(F)(F)CC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: CWSKWYKUUUZDCL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 591.59, ALogP 5.63, HBA 8, HBD 2, PSA 129.32, QED 0.26
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(F)c2)c1
InChIKey: ZLYDRNRRYYLPDZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at AR in mouse SC3 cells assessed as inhibition of DHT-induced cell proliferation after 3 days by CCK8 assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.35, ALogP 4.58, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): CN(C)c1ccc(Nc2nc3cc(Oc4ncnc5c4cnn5C)ccc3n2C)cc1
InChIKey: METTWBMAQQFOTR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.47, ALogP 3.85, HBA 9, HBD 1, PSA 85.92, QED 0.47
Compound (SMILES): C#CCNC1CCc2c(OCCOc3cccc(NC(C)=O)c3)cccc21
InChIKey: MYJLYBWRFDUCTI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 364.45, ALogP 3.31, HBA 4, HBD 2, PSA 59.59, QED 0.56
Compound (SMILES): O=C(c1cc(Cc2ccccc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: DRFZWGIGMCVSAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-GDA from Hsp90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 345.4, ALogP 3.84, HBA 3, HBD 2, PSA 60.77, QED 0.76
Compound (SMILES): C#CCNC1CCc2c(OCCc3ccccc3)cccc21
InChIKey: NTZHVXRZGNYLJY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 291.39, ALogP 3.52, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCCS(=O)(=O)Nc1ncc(Cl)nc1OC
InChIKey: MKVKJYCWUUFUSJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at recombinant human CCR4 expressed in CHO-K1 cells assessed as inhibition of CCL22 induced Ca2+ mobilization after 2 hrs by FMAT based fluorescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 279.75, ALogP 1.68, HBA 5, HBD 1, PSA 81.18, QED 0.86
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCOCC3)cc2)c1
InChIKey: XNGHBUQDOIUWGD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 525.63, ALogP 2.62, HBA 9, HBD 1, PSA 106.12, QED 0.48
Compound (SMILES): Cc1cnc(Nc2cc(N3CCNCC3)cc(S(C)(=O)=O)c2)nc1Nc1cccc(CO)c1
InChIKey: ZGCSJHMBKCQCMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of cytoplasmic recombinant human GST-tagged JAK1 (886 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH as substrate after 10 mins by caliper assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 468.58, ALogP 2.58, HBA 9, HBD 4, PSA 119.48, QED 0.41
Compound (SMILES): CCOc1ccc(F)c(-c2ccc3cn[nH]c3c2)c1F
InChIKey: XMTPBQCJONJPGD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.27, ALogP 3.91, HBA 2, HBD 1, PSA 37.91, QED 0.79
Compound (SMILES): Clc1ccc(Nc2ccc(N3CC4CC(C3)N4)nn2)cc1Cl
InChIKey: HMNPEZCBXUTCIG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in rat cortex membranes
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 336.23, ALogP 3.08, HBA 5, HBD 2, PSA 53.08, QED 0.9
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIKey: UFRZVYHVFUXUEN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 461.83, ALogP 6.08, HBA 5, HBD 2, PSA 81.07, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1
InChIKey: IIBQPZQVNJDQFR-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.9, ALogP 4.86, HBA 6, HBD 1, PSA 82.45, QED 0.41
Compound (SMILES): COC[C@@H](C)N1CCN(c2cccc(F)c2C#N)CC1
InChIKey: BUEUBNYHEYHBIX-GFCCVEGCSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 277.34, ALogP 1.85, HBA 4, HBD 0, PSA 39.5, QED 0.84
Compound (SMILES): O=c1c(OCCO)coc2cccc(CC3CCCCC3)c12
InChIKey: ATKCPYLHAUQCES-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 302.37, ALogP 3.29, HBA 4, HBD 1, PSA 59.67, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)c1sc2ccccc2c1Br
InChIKey: LXDKKSWDQSFUPF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 17670 nM (pChEMBL 4.75)
Descriptors: MW 360.28, ALogP 4.64, HBA 2, HBD 1, PSA 29.1, QED 0.72
Compound (SMILES): CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCOCCO)c2cnccc12
InChIKey: LQPNESYHCCMBLU-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of Respiratory syncytial virus Long fusion glycoprotein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 4 days by spectrophotometric analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 449.92, ALogP 1.9, HBA 9, HBD 1, PSA 112.13, QED 0.41
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cccc(F)c12
InChIKey: CQNPXNLSGSIGBS-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.33, ALogP 2.31, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): Cn1ncc2c(Oc3ccc4c(c3)nc(Nc3ccc(C(C)(C)C)cc3)n4C)ncnc21
InChIKey: HBVRXUFCKOHHIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.51, ALogP 5.08, HBA 8, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCC2(CCNCC2)C1
InChIKey: QAZFFPDJYGOSIU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.62, ALogP 3.52, HBA 8, HBD 2, PSA 127.87, QED 0.51
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cccc(F)c2)cc1O
InChIKey: PXWOWORYDKAEJO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 290.25, ALogP 1.41, HBA 4, HBD 3, PSA 99.52, QED 0.79
Compound (SMILES): O=C1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)CCN1
InChIKey: CHUCVUSICYWNDY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis PknB (M1 to G279 residues) expressed in Escherichia coli BL21 (DE3) cells using [T-33P]ATP as substrate after 50 mins in presence of GarA by liquid scintillation method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.87, ALogP 2.95, HBA 6, HBD 3, PSA 98.83, QED 0.63
Compound (SMILES): COc1ccc(CNc2nc3cc(Oc4ncnc5c4cnn5C)ccc3n2C)cc1
InChIKey: YEZLCFHUXKXVPH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human His-tagged VEGFR2 cytoplasmic domain (789 to 1356 residues) expressed in baculovirus expression system by Z'-Lyte assay
Measurement: IC50 = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 415.46, ALogP 3.66, HBA 9, HBD 1, PSA 91.91, QED 0.45
Compound (SMILES): CC(Oc1ccnc(NN2CCN(C)CC2)c1)c1cccc(C(=O)NCc2ccc(Cl)c(C(F)(F)F)c2)c1
InChIKey: VWINXVFVVLWUGN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 548.01, ALogP 5.4, HBA 6, HBD 2, PSA 69.73, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1
InChIKey: QMPAKLUOYZNDSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]-2-(4-(ethylsulfonyl)phenyl)-N-(4-(2-(methoxymethyl)phenyl)thiophen-2-yl)acetamide from purified N-(HN)6-GST-TCS-human RORgammat (258 to 518 residues) incubated for 16 hrs by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.55, ALogP 4.27, HBA 6, HBD 1, PSA 96.26, QED 0.59
Compound (SMILES): CC(=O)N1CCC(Nc2ccc(-c3n[nH]c4c3CN(S(=O)(=O)c3cccc5ccccc35)CC4)cc2)CC1
InChIKey: WTDKGQNXTBBLBJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human GST-tagged c-MET preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by Hot-SpotSM kinase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.67, ALogP 4.4, HBA 5, HBD 2, PSA 98.4, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCC(N(C)C)CC1
InChIKey: PXRRARLWTJBHIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R double mutant expressed in baculovirus expression system using poly (Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 202.3 nM (pChEMBL 6.690000057220459)
Descriptors: MW 554.66, ALogP 4.21, HBA 11, HBD 3, PSA 125.36, QED 0.25
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(Cl)cc1Cl
InChIKey: OZBGWVAREHIEDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 327.19, ALogP 0.75, HBA 4, HBD 3, PSA 109.49, QED 0.69
Compound (SMILES): Nc1oncc1-c1ccsc1
InChIKey: NNGYEKLBWXPUMX-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 166.2, ALogP 1.99, HBA 4, HBD 1, PSA 52.05, QED 0.7
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12
InChIKey: JIYPVUCBRQNICX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 Escherichia coli DE3 cells after 30 mins by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 443.51, ALogP 5.05, HBA 8, HBD 2, PSA 106.68, QED 0.39
Compound (SMILES): COCCOc1cc2ncc(-c3cc(N)nc(Cl)c3)n2cc1S(=O)(=O)C(C)(C)C
InChIKey: DCAJEEHUEYUYHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.94, ALogP 3.23, HBA 8, HBD 1, PSA 108.81, QED 0.46
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCOCC6)nc5)cc4c32)C1
InChIKey: VPDXJJPDPZRHON-SZPZYZBQSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM autophosphorylation at Ser1981 in human HT29 cells preincubated for 1 hr followed by X ray irradiation and measured after 1 hr by Hoechst 33342 dye-based immunofluorescence assay
Measurement: IC50 > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 503.6, ALogP 3.4, HBA 9, HBD 0, PSA 83.64, QED 0.34
Compound (SMILES): COc1ncc(C2CCC2)cc1CN[C@H]1[C@H](C(C)(C)C)[C@@H](C(=O)O)N(C(=O)C2CCCCC2)[C@H]1c1ccccc1C
InChIKey: QONDUHXFIKFVDD-KRCBVYEFSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs in presence of co-corrector 3-[(2R,4R)-4-({[l-(2,2-difluoro-l,3-benzodioxol-5-yl)cyclopropyl]carbonyl}amino)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzoic acid by luminescence assay
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 561.77, ALogP 6.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Cl)cc1Cl
InChIKey: FYPYZSIHTPQQDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 71400 nM (pChEMBL 4.150000095367432)
Descriptors: MW 351.26, ALogP 2.7, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(OC(C)=O)cc1)O2
InChIKey: MEVNIJPFUHFUKV-QFIPXVFZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in 293T cells by dual luciferase reporter gene assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 380.44, ALogP 4.84, HBA 5, HBD 0, PSA 61.83, QED 0.42