lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1COc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: DRRSSQXXSGFECD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 359.39, ALogP 3.79, HBA 5, HBD 1, PSA 84.24, QED 0.72
Compound (SMILES): COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccc3F)CC2)c1
InChIKey: WUSVDRAQPOUFJE-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 516.57, ALogP 4.57, HBA 5, HBD 1, PSA 74.35, QED 0.55
Compound (SMILES): CC(C)(C)c1nc(CN2CCN(Cc3ccccn3)CC2)cs1
InChIKey: IWGYSGOGENBEPJ-UHFFFAOYSA-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 = 1191 nM (pChEMBL 5.920000076293945)
Descriptors: MW 330.5, ALogP 3.15, HBA 5, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): Cc1cc(Cl)ccc1-c1c(C(=O)NC2CC2)nn2c1OCC(F)C2
InChIKey: GRFHQTKEAOBDST-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D3
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 349.79, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.93
Compound (SMILES): CC(=O)n1cc(C(=O)Nc2cc(C(=O)O)ccc2NC2CC2)c2ccccc21
InChIKey: QNANSWJZIUMIHO-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 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 377.4, ALogP 3.83, HBA 5, HBD 3, PSA 100.43, QED 0.63
Compound (SMILES): Cc1ccc(Nc2ccc(N3CC4CC(C3)N4)cn2)cc1
InChIKey: YBVVYGRYHCZWCE-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 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 280.38, ALogP 2.68, HBA 4, HBD 2, PSA 40.19, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OC)c2)cs1)C1CCCCC1
InChIKey: LCQFGFLQFLFDST-RTFZILSDSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Inhibition of recombinant human His-tagged cIAP1 (Leu250 to Gly350 residues) expressed in Escherichia coli by TR-FRET assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.68, ALogP 3.72, HBA 7, HBD 2, PSA 100.63, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CC2(CCCCC2)C1
InChIKey: ITXDLXUWYCUBOT-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 = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 405.47, ALogP 4.06, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)c2nocc12
InChIKey: KODGSDNKOZRIGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of MPEP from mGluR5 (unknown origin) after 3 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.22, ALogP 1.59, HBA 7, HBD 0, PSA 104.06, QED 0.52
Compound (SMILES): CCCCCNc1ncnc2oc(-c3ccccc3Cl)nc12
InChIKey: BLRHQXKMSXVINR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55940 from human CB1 expressed in CHO cells after 90 mins by TopCount scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.79, ALogP 4.54, HBA 5, HBD 1, PSA 63.84, QED 0.68
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3nn(CCO)c4ccccc34)c12
InChIKey: ILAUBEDRHXVTGL-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 483.53, ALogP 4.79, HBA 9, HBD 3, PSA 126.91, QED 0.31
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1cccc(F)c1)c1ncc[nH]1
InChIKey: QQRFAXHYACPGCH-PDWGEAQMSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 468.49, ALogP 3.92, HBA 4, HBD 4, PSA 107.11, QED 0.32
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-c3ccn(C)n3)n2)c(OC)cc1OCCN(C)C
InChIKey: NOBIQOYEOFVVJO-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 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 528.62, ALogP 4.44, HBA 10, HBD 3, PSA 118.46, QED 0.23
Compound (SMILES): C[C@@H]1C[C@@]2(NC(=O)CS2)[C@]2(O)O[C@@H]3C[C@@]4(C=O)[C@@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C[C@H]3O[C@@H]2O1
InChIKey: KLHRTBILXJZHSA-DJHKYUSNSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.73, ALogP 2.2, HBA 10, HBD 3, PSA 140.62, QED 0.24
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cncc(-c3ccc(-c4ccc5c(c4)CN(C)C5=O)s3)c2)c1
InChIKey: PWGQCZZPSXKYBE-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 491.59, ALogP 4.87, HBA 6, HBD 1, PSA 88.6, QED 0.42
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)C/C(=C/c2coc3ccccc23)C(=O)O1
InChIKey: PKUWFMAWUYFHHA-JYRVWZFOSA-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 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 358.39, ALogP 3.08, HBA 6, HBD 1, PSA 85.97, QED 0.67
Compound (SMILES): Cl.O=C(O)CNC(=O)c1c(O)cc(C2CCCCC2)n2ncnc12
InChIKey: XWPCMMVDINUMNO-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 318.33, ALogP 1.3, HBA 6, HBD 3, PSA 116.82, QED 0.78
Compound (SMILES): Cc1cccc(Nc2nc(N3CCOCC3)c3nc[nH]c3n2)c1
InChIKey: SEDPYSVSAHECLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using Cdc25 peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 310.36, ALogP 2.24, HBA 6, HBD 2, PSA 78.96, QED 0.77
Compound (SMILES): CC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O
InChIKey: GRICKQQNBMVHCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 695.2 nM (pChEMBL 6.159999847412109)
Descriptors: MW 233.18, ALogP 1.9, HBA 5, HBD 0, PSA 90.42, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccccc1)c1ccccc1
InChIKey: WTPGRAZMHGUBLF-UHFFFAOYSA-N
Target: Protein lin-28 homolog A (SINGLE PROTEIN), Mus musculus
UniProt: Q8K3Y3
Assay: Binding affinity to mouse N-terminal Halo-fused/biotin-labelled Lin28A expressed in Escherichia coli BL21(DE3) assessed as inhibition of protein interaction with pre-Let-7d microRNA measured after 1 hr by cat-ELCCA
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 388.47, ALogP 3.29, HBA 4, HBD 2, PSA 92.34, QED 0.68
Compound (SMILES): O=[N+]([O-])c1cccc(-c2csc(NN=C3CCCCCC3)n2)c1
InChIKey: SUAABQWPORXPTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using kynuramine as substrate after 20 mins by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.41, ALogP 4.84, HBA 6, HBD 1, PSA 80.42, QED 0.49
Compound (SMILES): CC(C)OC1Cn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)CN1C=O
InChIKey: XKMKGCLMOXYRAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta (unknown origin) assessed as decrease in phosphorylation of CREB at serine-129 in presence of ATP[gamma-33P] by filter binding assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 469.5, ALogP 2.58, HBA 7, HBD 1, PSA 97.94, QED 0.36
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)C3CCSCC3)c2=O)c1F
InChIKey: PFOOXUDXUGJBOH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 49.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 519.59, ALogP 3.93, HBA 7, HBD 1, PSA 79.25, QED 0.51
Compound (SMILES): CO[C@@H]1O[C@H]([C@@H]2c3cc4c(cc3CCN2C)OCO4)c2ccc3c(c21)OCO3
InChIKey: UYKOVOXFSYCDFP-IRFCIJBXSA-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 383.4, ALogP 3.09, HBA 7, HBD 0, PSA 58.62, QED 0.79
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cccc(C(F)(F)F)c3)nc(Nc3cccc(F)c3)c2c1
InChIKey: AXIDQHHKFZQQMS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.35, ALogP 6.11, HBA 5, HBD 1, PSA 80.95, QED 0.24
Compound (SMILES): COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)c(C)c3O2)cc1
InChIKey: DZTRDRPCROOSOG-AWEZNQCLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase activity in Influenza A virus (A/PR/8/34 (H1N1)) infected in MDCK cells using 4-MU-NANA as substrate pretreated for 30 mins followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.34, ALogP 3.43, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): Cc1cnc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c(C)c1
InChIKey: GEGLFSVXCSGSOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARalpha LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CN(CCCNC(=O)c1ccccc1)Cc1ccccc1
InChIKey: DDSXTSOVLFUCEC-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 > 100 nM (pChEMBL 7)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCCCC3)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: FHUPGUSCOXVTFF-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 450.58, ALogP 5.57, HBA 6, HBD 0, PSA 53.05, QED 0.4
Compound (SMILES): COc1cc(-c2noc3c2CCCC3NCc2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: VNHURZWDNQYTCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in HEK293 cells harboring SCP99-Lon mutation assessed as reduction in Abeta42 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 432.5, ALogP 5.15, HBA 6, HBD 1, PSA 65.11, QED 0.46
Compound (SMILES): C/C=C/C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AORSDVNDRQVZPM-XXGPBDHDSA-N
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 442.64, ALogP 6.25, HBA 4, HBD 0, PSA 52.6, QED 0.29
Compound (SMILES): CO[C@H]1C[C@@H](n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N(C)CCN(C)C)nc5)cc4c32)C1
InChIKey: MQJREHKCWPKIQP-HDICACEKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 478.57, ALogP 3.44, HBA 8, HBD 0, PSA 68.42, QED 0.41
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC)ccc43)nc2N1c1ccn(C)n1
InChIKey: IHGSFRGRMMGZRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition human recombinant full length His-tagged Plk1 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 3175 nM (pChEMBL 5.5)
Descriptors: MW 444.5, ALogP 2.41, HBA 8, HBD 1, PSA 101.18, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-n2ccnc2)cc1)c1ccc(CN2CCCC(O)C2)cc1
InChIKey: FWZDXKJQVHZWPV-AFUMVMLFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 21710 nM (pChEMBL 4.659999847412109)
Descriptors: MW 403.49, ALogP 2.59, HBA 6, HBD 2, PSA 82.75, QED 0.49
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cnc(F)c(NS(=O)(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: YXYRCVBDCMDCKX-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.54, ALogP 5.28, HBA 5, HBD 1, PSA 79.37, QED 0.37
Compound (SMILES): Cc1ccc(F)c(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)c1
InChIKey: ROFDHFZEEIUMCW-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 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 406.41, ALogP 5.09, HBA 5, HBD 1, PSA 73.58, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C#N)o3)nc2cc1OCCCN1CCCC1
InChIKey: SLANLQDQDGKRRA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 489.62, ALogP 4.75, HBA 8, HBD 1, PSA 86.79, QED 0.43
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CCCCCC3)cc2)Oc2ccc(O)cc21
InChIKey: CLJDQFPCUIUXOB-FEAGIOCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.62, ALogP 6.81, HBA 5, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: UDRCHZMTVKQTAE-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GAT substrate by TR-FRET based LANCE ULTRA kinase assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: AEVLMBKBJNHTAT-GLUIGWPVSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cell membranes after 3 hrs by microscintillation counting
Measurement: IC50 = 3755 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1153.36
Compound (SMILES): CCOc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3C[C@@H](C)O[C@@H](C)C3)cc2F)c1
InChIKey: LWEGDYUZESKLIU-OYRHEFFESA-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 585.7, ALogP 3.93, HBA 9, HBD 1, PSA 106.12, QED 0.4
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)O[C@H](CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: UYMUWOSGPSGFAU-KZZMTEEBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membranes after 2 hrs by liquid scintillation spectrometry
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 626.67, ALogP 1.03, HBA 8, HBD 6, PSA 209.94, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: IVMDIDRARXJLRE-JOCHJYFZSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1659 nM (pChEMBL 5.78000020980835)
Descriptors: MW 463.56, ALogP 2.54, HBA 4, HBD 1, PSA 100.78, QED 0.63
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)N[C@H](C)C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: QUTHGGAQPYAKKU-KYQLBWAOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus chicken/china/1220/2012(H5N1) neuraminidase using 4-MU-NANA as substrate pre-incubated for 10 mins followed by substrate addition measured after 40 mins by fluorescence assay
Measurement: IC50 = 1348 nM (pChEMBL 5.869999885559082)
Descriptors: MW 355.44, ALogP 0.31, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C[C@@]2(O)CO)cc1F
InChIKey: VEKPUFJACSQBMV-ZWKOTPCHSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK/AC9 or HEK MSR2 cells assessed as inhibition of PF-04674114-induced Ca2+ flux pre-incubated for 10 mins before agonist addition by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.3, ALogP 2.18, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): COc1ccc(NC2(c3ccc(Br)cc3)C(=O)N(C(C)(C)C)C(=O)/C2=C/c2ccccc2)cc1OC
InChIKey: XCTMWTHCNCMTMR-QJOMJCCJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human H3R expressed in HEK293 cells harboring glosensor-22F cAMP plasmid DNA assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated with cells followed by forskolin addition measured after 10 mins by luminescence assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 549.47, ALogP 6.02, HBA 5, HBD 1, PSA 67.87, QED 0.3
Compound (SMILES): O=S(=O)(c1ccc(Oc2cc(F)cc(Cl)c2)c(Cl)c1CO)C(F)F
InChIKey: ZGPRABWLSORYPV-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Binding affinity to His-tagged HIF-2alpha PAS-B domain (unknown origin) after 2 hrs by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 401.19, ALogP 4.41, HBA 4, HBD 1, PSA 63.6, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCn2cc(CNC(=O)NCCCN(C)CCCNC(=O)NCc3cn(CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC4CCN(CCOC(=O)c5cc(Cl)c(N)cc5OC)CC4)nn3)nn2)CC1
InChIKey: KONXBVBEJBLOBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1892.05
Compound (SMILES): N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2c(-c3ccc(F)cc3)c[nH]c2c1=O
InChIKey: UEVLDDPAFDQHLO-HXUWFJFHSA-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 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 460.49, ALogP 3.52, HBA 6, HBD 2, PSA 103.73, QED 0.49
Compound (SMILES): Cn1cc(/C=C2/CC(CO)(COC(=O)C(C)(C)C)OC2=O)c2cc([N+](=O)[O-])ccc21
InChIKey: LWIQJWIQVPZBME-QPEQYQDCSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [3H]PDBu from full length recombinant human PKCepsilon expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.43, ALogP 2.74, HBA 8, HBD 1, PSA 120.9, QED 0.34
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCCOc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)nn1
InChIKey: VJEYGDJQROXPHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 613.21, ALogP 6.89, HBA 9, HBD 1, PSA 99.25, QED 0.09
Compound (SMILES): CCC1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(OC)c4)cc3)ccc2C1=O
InChIKey: NPFLKHRJXKFKGP-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and C10-CoA as substrate pretreated for 15 mins followed by substrate addition measured after 60 mins by CPM dye based fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 472.54, ALogP 6.01, HBA 4, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@H](O[C@H]3[C@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@H](OC)O[C@@H](C)[C@@H]45)O[C@H](CO)[C@@H](O)[C@@H]3O)C[C@H]12
InChIKey: CLWBZMLPBZRTKE-QLUPERJSSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1csc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)nc2)n1)C(C)C
InChIKey: BHYDCGDLSPFYIZ-SFHVURJKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 498.63, ALogP 2.57, HBA 8, HBD 3, PSA 129.73, QED 0.32
Compound (SMILES): Cn1cccc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)c1=O
InChIKey: ZULSMIQPZXUJHT-FBSWEULCSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal FLAG-tagged human full-length CDK12 (1 to 1490 residues)/N-terminal His-tagged CycK (1 to 580 residues) expressed in Sf9 cells assessed as reduction in ATP-dependent ULight-4E-BP1 (Thr37/Thr46) substrate peptide phosphorylation pre-incubated for 60 mins by LANCE Ultra assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: LNYFMQUDIRHLOL-LPYMAVHISA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as decrease in dopachrome formation using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 369.49, ALogP 3.86, HBA 4, HBD 2, PSA 76.71, QED 0.28
Compound (SMILES): CN(c1ccc(C2(O)CSC(=S)N2Cc2cccnc2)cc1)S(=O)(=O)c1cccc2cccnc12
InChIKey: YFNBTUFYJVJIEP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 522.68, ALogP 4.13, HBA 7, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CS)c1.Cl.Cl
InChIKey: MTEDKVZAICNFJU-LTCKWSDVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.4, ALogP 0.65, HBA 4, HBD 5, PSA 91, QED 0.3
Compound (SMILES): Cc1cc(C(F)(F)F)n2nc(C)c(-c3ccc(OC(F)F)cc3)c2n1
InChIKey: QSPKCOVAHIVZKR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 357.28, ALogP 4.63, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3cccnc3)nc2cc1OCCCN1CCCC1
InChIKey: XOIJFJVDGFIARD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 475.64, ALogP 4.68, HBA 7, HBD 1, PSA 62.75, QED 0.45
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)cc(F)c2F)CC1
InChIKey: OLZVMHHRZIAOJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 323.7 nM (pChEMBL 6.489999771118164)
Descriptors: MW 508.96, ALogP 4.72, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3c(F)cccc3Cl)c2=O)c1F
InChIKey: WQEGMJNPDQRBDB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 561.96, ALogP 4.82, HBA 6, HBD 1, PSA 79.25, QED 0.31
Compound (SMILES): Cc1c(CCC(=O)O)cc(F)c(OCc2c(-c3ccc(Cl)cc3)nsc2C(F)(F)F)c1F
InChIKey: VJJZBANOLIEKON-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 = 99 nM (pChEMBL 7)
Descriptors: MW 491.87, ALogP 6.67, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GGHQSOZWTNKBHK-GRKSIORSSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1597.89
Compound (SMILES): CN1c2c(nn(-c3ccc(/C=N/NC(N)=S)cc3)c2-c2ccccc2)-c2ccccc2S1(=O)=O
InChIKey: ZTBAISAEWAHSNY-CVKSISIWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 488.6, ALogP 3.51, HBA 6, HBD 2, PSA 105.61, QED 0.26
Compound (SMILES): CCCCC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
InChIKey: NJUBDLXLPWXLRT-ONUIUJJFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 receptor expressed in HEK293 cells after 1 hr by gamma counting analysis
Measurement: Ki = 24838 nM (pChEMBL 4.610000133514404)
Descriptors: MW 498.42, ALogP 6.96, HBA 3, HBD 0, PSA 56.46, QED 0.33
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3O[C@H](/C=N/OCCOC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: REKILZOPUZLSNK-JQWBMGLHSA-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 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 479.96, ALogP 2.5, HBA 8, HBD 3, PSA 109.97, QED 0.27
Compound (SMILES): COc1ccc(F)cc1[C@@H](N)Cn1c(=O)c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(C)n(Cc2c(F)cccc2F)c1=O
InChIKey: RXIYOMUDBBWCFB-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 638.65, ALogP 3.72, HBA 10, HBD 1, PSA 128.87, QED 0.21
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)c1)OCCCCCNCc1ccccc1
InChIKey: KCHQKPAJDQOEDE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition measured for 3 mins by Ellman's method
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 382.29, ALogP 4.9, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CN1CCC[C@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: DYLXDNUFGKZZOW-SSPYTLHUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 = 556 nM (pChEMBL 6.25)
Descriptors: MW 430.55, ALogP 3.03, HBA 4, HBD 2, PSA 66.37, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](Cc2ccccc2)C1
InChIKey: DWFOJNYGEYNYIL-KRWDZBQOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 437.54, ALogP 0.66, HBA 5, HBD 1, PSA 117.85, QED 0.74
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(F)c([N+](=O)[O-])c3)c3ccccc3n2)c1
InChIKey: WJKWXHAKDZLYRE-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.37, ALogP 5.1, HBA 6, HBD 1, PSA 90.18, QED 0.38
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)nc3ccccc23)cc1OC
InChIKey: NUBAJJCSZFAXDA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.41, ALogP 4.97, HBA 7, HBD 1, PSA 99.41, QED 0.36
Compound (SMILES): Cc1cc(=O)oc2cc(OCCSC(=S)N3CCCC3)ccc12
InChIKey: NCDMSUYCDGOQGE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.48, ALogP 3.59, HBA 5, HBD 0, PSA 42.68, QED 0.48
Compound (SMILES): CCc1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: UDRACXACDCFKNK-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.87, ALogP 3.11, HBA 5, HBD 1, PSA 45.98, QED 0.78
Compound (SMILES): OC[C@H]1O[C@@H](c2nc(-c3cccc4ccccc34)n[nH]2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UGWCMNZLMGJTJS-IBEHDNSVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase-b assessed as release of inorganic phosphate using glucose-1-phosphate as substrate in presence of AMP and glycogen by spectrophotometric method
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.37, ALogP 0.14, HBA 7, HBD 5, PSA 131.72, QED 0.45
Compound (SMILES): COc1cc(O)c([C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)c2oc(-c3ccc(O)cc3)cc(=O)c12
InChIKey: MXNPOOYVRZJQPJ-DGPALRBDSA-N
Target: Cystathionine beta-synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P35520
Assay: Inhibition of full-length GST-fused human CBS using cysteine/homocysteine as substrate assessed as decrease in H2S production preincubated for 3 mins in presence of homocysteine and lead nitrate followed by cysteine addition
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 570.51, ALogP 4.8, HBA 11, HBD 6, PSA 187.12, QED 0.16
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: STAMNTRRTHBMOX-UBIXYABXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 3659.41
Compound (SMILES): O=C(O)[C@@H](O)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3
InChIKey: YKOJNIYKUBQSOV-LURJTMIESA-N
Target: Exoenzyme S (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q93SQ1
Assay: Inhibition of recombinant Pseudomonas aeruginosa PAK His6-tagged ExoS ADPRT domain expressed in Escherichia coli using human GST-fused vH-Ras as substrate measured over 30 mins in presence of 14.3.3beta and epsilonNAD+ by fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 280.3, ALogP 0.46, HBA 5, HBD 3, PSA 103.28, QED 0.76
Compound (SMILES): O=C(c1c[nH]c(=O)c(-c2ccccc2Cl)c1)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: OZJZXKWPMAYUHC-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full length recombinant human N-terminal His6/SUMO-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 566.87, ALogP 6.34, HBA 3, HBD 1, PSA 73.48, QED 0.31
Compound (SMILES): COc1cccc(C(=O)Nc2cc(Br)ccc2-c2nnn[nH]2)c1
InChIKey: PBPUMPQWTPJTMD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 374.2, ALogP 2.89, HBA 5, HBD 2, PSA 92.79, QED 0.73
Compound (SMILES): NCCCCN(Cc1cc(Cl)ccn1)C[C@H]1Cc2ccccc2CN1
InChIKey: JQOSTHWRSSVYQA-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 358.92, ALogP 2.99, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3c(C)c(C4CC4)nn3C)c12
InChIKey: ATKJKBYVQAFFBB-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.54, ALogP 5.36, HBA 8, HBD 2, PSA 106.68, QED 0.37
Compound (SMILES): Cc1cc(C)n2nc(-c3ccc4nc(-c5ccccc5)n(C)c4c3)nc2n1
InChIKey: DVODXTQTLQUZGR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Assay of Phosphodiesterase 10 Inhibition In Vitro: Recombinant human phosphodiesterase 10A (PDE10A) purified to homogeneity from Sf9 cells overexpressing PDE10A gene (GenBank/EMBL accession number: NM_001130690) was used for inhibition tests.Inhibitory activity of the compounds towards PDE10A was tested using PDE-Glo (Promega Corporation, Madison, USA) luminescent method on 96-well plates. Test was performed for 8 concentrations of the compounds. Test compounds were dissolved in 100% DMSO and resulted solutions were diluted 5× in concentrated PDE-Glo Reaction Buffer. Eight concentrations of each tested compound were obtained by subsequent dilution. 5 μl of obtained solutions were added into the wells of 96-well plate. Next, 7.5 μl of a solution containing PDE9A enzyme diluted in 1× concentrated PDE-Glo Reaction Buffer were added into the well to obtain the final amount of 2-10 ng (depending on the activity of the enzyme batch used in the study). In order to facilitate interaction between compounds and the enzyme, plates were incubated for 1 minute at room temperature and then 9 minutes at 4° C. Reaction was initiated by addition of 12.5 μl of 2 μM cAMP solution into the well and subsequently plate was incubated at 30° C.After 40 minutes reaction was stopped by addition of 12.5 μl of PDE-Glo Termination Buffer with high concentration of a known PDE10 inhibitor. Plate content was stirred with orbital shaker at 500 RPMs for 10 minutes and then in the next step 12.5 μl of freshly prepared PDE-Glo Detection Solution were added into the well.Plate was incubated for 20 minutes at room temperature before 50 μl of Kinase Glo reagent (Promega Corporation, Madison, USA) was applied into the wells and incubation at room temperature was continued for the next 10 minutes. After incubation, luminescence intensity in wells was measured with the Victor Light (Perkin Elmer Inc.) luminometer.Percent of PDE10A inhibition by tested compounds was determined based on luminescence intensity measurements in wells containing test compounds and in control wells. Results were then fitted using a four-parameter logistic fit in GraphPad Prism 5.03 software (GraphPad Software Inc.). Negative control wells contained all above mentioned reagents except test compounds and positive control wells contained all above mentioned reagents except test compounds and the PDE10A enzyme. Each chemical compound was assayed in at least two independent runs (2×96-well plate in duplicate) with at least 3 wells of each of the controls.
Measurement: IC50 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.42, ALogP 3.96, HBA 6, HBD 0, PSA 60.9, QED 0.48
Compound (SMILES): NS(=O)(=O)Cc1ccc(CN2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIKey: MTGHKVNRTSXZHZ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of biotinylated MLL-1 derived biotinylated Btn-PEG2- PEG2-S-Nva-RWRFPARPGTT-Amide binding to recombinant full length N-terminal His-tagged menin (unknown origin) expressed in Escherichia coli incubated for 10 mins by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 525.62, ALogP 3.69, HBA 7, HBD 1, PSA 92.42, QED 0.53
Compound (SMILES): Nc1ccc2ccc(C(=O)c3ccc(F)c(O)c3)nc2c1
InChIKey: IPBQJHMXDVZREP-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 282.27, ALogP 2.89, HBA 4, HBD 2, PSA 76.21, QED 0.56
Compound (SMILES): CC(=O)n1cc(C(=O)NCCN2CCNC2=O)c2ccccc21
InChIKey: UWDARJCJVUURLY-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 = 32640 nM (pChEMBL 4.489999771118164)
Descriptors: MW 314.35, ALogP 1.06, HBA 4, HBD 2, PSA 83.44, QED 0.88
Compound (SMILES): CC(C(=O)Nc1ncccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: OPPJSIPNVGQMGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.37, ALogP 4.38, HBA 5, HBD 2, PSA 79.8, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)C[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)C[C@H](CO)NC(=O)[C@@H](NC(=O)C[C@H](C)NC(=O)[C@@H](NC(=O)C[C@H](CO)NC(=O)C[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CC[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(N)=O
InChIKey: CECOXUMPZJVKMZ-JLLHFKLXSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of oxidoreductase activity of recombinant Leishmania infantum trypanothione reductase pre-incubated for 10 mins before T[S]2 and NADPH addition
Measurement: IC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1549.02
Compound (SMILES): CN(C)/C=N/c1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: OQPQFDKSUXFQMD-ZVBGSRNCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.44, ALogP 0.33, HBA 8, HBD 2, PSA 148.46, QED 0.45