lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(CO)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: YCCLOVOYJUOZKD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.36, ALogP 0.61, HBA 11, HBD 2, PSA 132.6, QED 0.47
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCNc1ccc(C(=O)NC(Cc2cc3ccccc3[nH]2)C(=O)O)cc1
InChIKey: UPCNVSHFDYCDFM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR measured by spectrophotometric method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 625.69, ALogP 3.65, HBA 10, HBD 6, PSA 199.73, QED 0.1
Compound (SMILES): CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(F)c(F)c3)n2)CC1
InChIKey: JIIXEYJORCTKCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.42, ALogP 2.14, HBA 5, HBD 0, PSA 50.6, QED 0.72
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(NC(=O)OCC4CC4)C3)nc12
InChIKey: SLCCZXZLRVJZTR-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 428.44, ALogP 3, HBA 6, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.O=c1ccn([C@@H]2O[C@@H]3COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]2[C@@H]3O)O[C@H]4n2cnc3c(=O)[nH]cnc32)c(=O)[nH]1
InChIKey: MWXURFVMUYWBSO-PAZWPAGHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wild-type human STING-CTD (139-379) expressed in Escherichia coli BL21(D Escherichia ) cells by isothermal titration calorimetry
Measurement: Kd = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 636.36, ALogP -2.8, HBA 17, HBD 6, PSA 288.87, QED 0.15
Compound (SMILES): CCC[C@@H](O)[C@H](O)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO.CS(=O)(=O)[O-]
InChIKey: UPOIPHOFYCMWIB-IFFVPAILSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human intestinal maltase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.39, ALogP -2.42, HBA 6, HBD 6, PSA 121.38, QED 0.29
Compound (SMILES): COc1ccc2c(CO)cc(=O)oc2c1O
InChIKey: ZHSZKZMJZXHDFY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 222.2, ALogP 1, HBA 5, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1
InChIKey: TXJZRSRTYPUYRW-WIYYLYMNSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 440.88, ALogP 3.21, HBA 5, HBD 1, PSA 88.7, QED 0.5
Compound (SMILES): C/C(=N\Cc1ccccc1C)c1c(O)c2ccccc2oc1=O
InChIKey: AZKPGNSSIYIQTE-DEDYPNTBSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 307.35, ALogP 3.82, HBA 4, HBD 1, PSA 62.8, QED 0.59
Compound (SMILES): CN1CC[C@]2(O)c3cc(I)ccc3N(C)[C@]12c1ccccc1
InChIKey: YWFQBZBSCRPXLA-ROUUACIJSA-N
Target: GABA-A receptor; GABA-A site (alpha1/beta2 interface) (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulator activity at human alpha1beta2S GABA-A receptor expressed in Xenopus laevis oocytes assessed as change in GABA EC50 at 40 uM by two electrode voltage-clamp assay
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.27, ALogP 3.12, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): CC[C@H](C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: LJAQRRJZQKXEBX-LJQANCHMSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(F)c(Br)c2)c2nonc12
InChIKey: KZRNTRQCAAIPRP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.13, ALogP 3.28, HBA 7, HBD 2, PSA 126.68, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccc(Br)cc4)cc3)c2cc1OC
InChIKey: JOLQSXALWHSWGO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 479.33, ALogP 5.41, HBA 6, HBD 2, PSA 85.37, QED 0.39
Compound (SMILES): CN(C)C(=O)c1csc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)n1
InChIKey: ZOQXOKUSKIDHMP-MDZDMXLPSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 460.58, ALogP 2.94, HBA 6, HBD 2, PSA 108.47, QED 0.71
Compound (SMILES): CCCNC(=O)[C@H](NC(=O)[C@@H](C)c1ccccc1)c1ccc(OCC(C)CCC)cc1
InChIKey: HEQAAEXZNJZQTM-YGJWIAMLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.59, ALogP 4.99, HBA 3, HBD 2, PSA 67.43, QED 0.5
Compound (SMILES): CC1(CN2CC[C@H](NC(=O)c3cc(-c4ccc(F)cc4F)on3)[C@@H](C(=O)NC3(c4ncccn4)CC3)C2)CC1
InChIKey: DVJLXIAHLNHSGM-FPOVZHCZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 536.58, ALogP 3.44, HBA 7, HBD 2, PSA 113.25, QED 0.45
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccc(Cl)cc1
InChIKey: XGQOMHSZYYWBBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 560.08, ALogP 5.95, HBA 6, HBD 4, PSA 120, QED 0.16
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(C)cc32)C(c2ccccc2Cl)C1
InChIKey: UAROXEWLUCZTHU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.93, ALogP 4.94, HBA 6, HBD 0, PSA 77.04, QED 0.41
Compound (SMILES): C#Cc1cccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)c1
InChIKey: FTLWKGLSMVVVBL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.49, ALogP 4.33, HBA 7, HBD 2, PSA 83.79, QED 0.33
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)cc(-c3ccncc3)cc12
InChIKey: HSDQEIZVLLDCOD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 584.97, ALogP 5.4, HBA 7, HBD 3, PSA 139.96, QED 0.24
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@]2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: WPNANUSCDOZUBH-HLFMIMNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 437.89, ALogP 6.45, HBA 2, HBD 1, PSA 38.33, QED 0.6
Compound (SMILES): C[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5cnn(C)c5)c4c3)cc(S(C)(=O)=O)c2C1=O
InChIKey: CQXJORHUFPYPBQ-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 475.57, ALogP 3.79, HBA 6, HBD 1, PSA 100.95, QED 0.47
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)ccn1
InChIKey: KTPYZMQQCMLJLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.41, ALogP 4.05, HBA 7, HBD 1, PSA 95.7, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1
InChIKey: PVFICKVZCYEBHI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 116.8 nM (pChEMBL 6.929999828338623)
Descriptors: MW 417.47, ALogP 5.71, HBA 5, HBD 2, PSA 79.8, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)cncc5[nH]4)c3c2)c1
InChIKey: CFACIWSXGBHHOU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.54, ALogP 5.82, HBA 5, HBD 3, PSA 112.24, QED 0.29
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4c(Cl)c(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: GLORJMDXUUCDSI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 were prepared in 1× Kinase buffer to final concentrations of 0.19 μg/mL, 30 μM, and 4 μM respectively. The mixture was allowed to incubate with the representative compounds for one hour at room temperature. All reactions were performed in duplicate. Unphosphorylated (0% Control) and phosphorylated (100% control) forms of Ser/Thr 18 served as control reactions. Additionally, an 11-point dose-response curve of Staurosporine (1 uM top) was run to serve as a positive compound control.After incubation, Development Reagent A was diluted in Development Buffer then added to the reaction and allowed to further incubate for one hour at room temperature. The plate was read at Ex 400 Em 455 to detect the coumarin signal and Ex 400 Em 520 to measure the signal (EnVision Multilabel Plate Reader, PerkinElmer).
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 461.96, ALogP 3.69, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): CCOC(=O)C(Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12)C(O)c1ccccc1
InChIKey: NLBYPZJTBOPUKQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 46.5 nM (pChEMBL 7.329999923706055)
Descriptors: MW 447.46, ALogP 2.35, HBA 11, HBD 2, PSA 132.6, QED 0.36
Compound (SMILES): CN(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: KXANGDUFTYQSRO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 510.93, ALogP 8.1, HBA 1, HBD 1, PSA 32.34, QED 0.24
Compound (SMILES): CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1
InChIKey: HDTYUHNZRYZEEB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at recombinant GST/His-tagged rat androgen receptor amino-terminal domain by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 394.9, ALogP 2.72, HBA 5, HBD 3, PSA 79.15, QED 0.54
Compound (SMILES): Clc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCC7)c6)nc45)nc23)s1
InChIKey: VXWICIIRTUXNSE-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 513.03, ALogP 5.94, HBA 7, HBD 2, PSA 99.27, QED 0.3
Compound (SMILES): c1n[nH]cc1-c1ccc2occ(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2n1
InChIKey: AEZGFPSIGMHTQV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.51, ALogP 6.35, HBA 3, HBD 1, PSA 54.71, QED 0.44
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccc(N)cc2O1
InChIKey: NZWMSQXPQAEDAS-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7nAChR in rat hippocampus membranes preincubated for 5 mins followed by [125I]alpha-bungarotoxin addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 234.3, ALogP 1.5, HBA 4, HBD 1, PSA 47.72, QED 0.75
Compound (SMILES): COC(=O)/C=C/C(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: MJPJVSGWICKDQC-ZHACJKMWSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 433.34, ALogP 3.96, HBA 4, HBD 0, PSA 49.85, QED 0.53
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(O[C@@H]5CCCNC5)c(C)n4)n3)cc12
InChIKey: IUVDSOSPAQVLAN-MRXNPFEDSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 461.53, ALogP 2.09, HBA 10, HBD 3, PSA 123.81, QED 0.4
Compound (SMILES): C[C@H](NC(=O)[C@H](C)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1)c1ccc(Cl)cc1
InChIKey: NQAADDAAHPVKLT-RMJJICAUSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma/LPS-stimulated human whole blood preincubated for 4 hrs followed by IFNgamma/LPS stimulation and incubated for 18 hrs by Rapid-fire mass spectrometry analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.97, ALogP 6.81, HBA 2, HBD 1, PSA 41.99, QED 0.47
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
InChIKey: DYEAAIMUSQBHPL-MLENZQCQSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1084.81
Compound (SMILES): COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C=C(C)C)c1
InChIKey: HTHLUKBDLHQQTK-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 476.55, ALogP 6.26, HBA 5, HBD 1, PSA 81.54, QED 0.37
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)NCc2ccccc2)CCN(CCc2ccccc2)CC1
InChIKey: PZZWSMBEXVYLOK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at EA-fragment beta-arrestin-tagged human MOR expressed in human U2OS cell membranes assessed as stimulation of [35S]-GTPgammaS binding after 60 mins by beta-galactosidase based scintillation counting method
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 469.63, ALogP 4.82, HBA 3, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): O=C(O)c1ccc(-c2n[nH]c3cc(F)ccc23)cc1
InChIKey: JCIIJLGOZRZKPD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEK4 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 256.24, ALogP 3.07, HBA 2, HBD 2, PSA 65.98, QED 0.74
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: UEXTVLKDFZEPMH-PAEMJXPASA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Clc1ccc(COc2nc3ccccc3s2)cc1
InChIKey: ALIOCVRMGLGYPS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 275.76, ALogP 4.53, HBA 3, HBD 0, PSA 22.12, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2cccc(F)c2)c2nonc12
InChIKey: WQHIPBIWEQEXLZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2nc(-c3c(F)cccc3F)ncc2N)C[C@@H](O)[C@]1(C)O
InChIKey: MQJKFTSCVWNMCE-KKJNKLJWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 469.49, ALogP 3.28, HBA 7, HBD 4, PSA 134.25, QED 0.46
Compound (SMILES): Cc1ccc(-n2cc(COc3cccc4cnc(Nc5cccc(Cl)c5)nc34)nn2)cc1[N+](=O)[O-]
InChIKey: WLYWBCOOCIHGMS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat DYRK1A (1 to 499 residues) assessed as residual activity by ADP-Glo assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 487.91, ALogP 5.4, HBA 9, HBD 1, PSA 120.89, QED 0.24
Compound (SMILES): c1ccc(Nc2ccc(OCCCN3CCN(c4ccncc4)CC3)cc2)cc1
InChIKey: BFZGIVYVXGFKHW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]UR-PI294 from human SP-FLAG-tagged H3R expressed in HEK293T cells measured after 60 to 120 mins by liquid scintillation counting analysis
Measurement: Ki = 8.43 nM (pChEMBL 8.069999694824219)
Descriptors: MW 388.51, ALogP 4.42, HBA 5, HBD 1, PSA 40.63, QED 0.58
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@@]34C(=O)N(Cc3cccc(OC)c3)c3ccccc34)C[C@@H]2CC[C@@H]1OCc1cccc(OC)c1
InChIKey: RZEXCDLCQDKRJL-YPENCHFCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human AVPR2 by PathHunter beta-arrestin assay
Measurement: IC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 610.75, ALogP 5.37, HBA 7, HBD 0, PSA 77.54, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
InChIKey: VMWGPZWLODPZJX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3K p110alpha/p85alpha using PIP2 as substrate incubated for 10 mins followed by ATP addition and measured after 30 mins in presence of 10 uM ATP by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 428.47, ALogP 1.76, HBA 7, HBD 3, PSA 139.54, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)O2)C3)CC1
InChIKey: CSLNKRJGRAEFHS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.48, ALogP 1.01, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): O=c1ccc2ccc(OCCCn3cc(Cn4nnc5ccccc54)nn3)cc2o1
InChIKey: SVVUQRWNKUYSMI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 2924 nM (pChEMBL 5.53000020980835)
Descriptors: MW 402.41, ALogP 2.65, HBA 9, HBD 0, PSA 100.86, QED 0.3
Compound (SMILES): O=[N+]([O-])/C(Br)=C/c1cccc(F)c1
InChIKey: NQHFMOAJRJNUGW-VMPITWQZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 246.03, ALogP 2.8, HBA 2, HBD 0, PSA 43.14, QED 0.46
Compound (SMILES): O=C(NC1C2CC3CC1CC(O)(C3)C2)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)nc1OCc1ccccc1Cl
InChIKey: JPEIBIOFYGYZJJ-BLXLHYOWSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 538.04, ALogP 3.75, HBA 6, HBD 3, PSA 111.99, QED 0.49
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccc(F)cc1
InChIKey: VJDAJVTVLCLSCR-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 471.62, ALogP 6.6, HBA 3, HBD 2, PSA 43.7, QED 0.36
Compound (SMILES): COc1cc(OCc2ccnc(Nc3cn[nH]c3)n2)cc2sc(N[C@H]3CCCC[C@@H]3O)nc12
InChIKey: DKQKTLVTAWREHY-IRXDYDNUSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 467.56, ALogP 3.86, HBA 10, HBD 4, PSA 130.1, QED 0.31
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)cc3O)nc2-c2ccc(F)cc2O)cc1
InChIKey: RKEXYVBZKVOOTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 26340 nM (pChEMBL 4.579999923706055)
Descriptors: MW 444.42, ALogP 2.94, HBA 7, HBD 3, PSA 131.33, QED 0.44
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CC(O)C3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XVGUSDREOVKTCI-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 451.41, ALogP 1.45, HBA 8, HBD 2, PSA 101.1, QED 0.59
Compound (SMILES): NC(=O)C(SCc1ccc([N+](=O)[O-])cc1)C1CCCC1
InChIKey: UBMCZMNCHPUJJP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 294.38, ALogP 2.87, HBA 4, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1ccc(C2(F)CC2N)cc1OC
InChIKey: YEAOSCFPRGAUHT-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from Sigma 2 receptor in rat liver membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 211.24, ALogP 1.6, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): O=C(c1cccnc1)c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1
InChIKey: JTUFSCBOPIBXCM-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 469.52, ALogP 4.84, HBA 7, HBD 1, PSA 90.41, QED 0.41
Compound (SMILES): CNC(=O)CN1CC[C@H](n2c(Nc3ccc(F)cc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
InChIKey: AWPCEBSLMGTZDS-DEOSSOPVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S (unknown origin) using Poly (Glu, Tyr) as substrate measured after 40 mins by kinase-glo assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 558.67, ALogP 3.2, HBA 10, HBD 3, PSA 106.48, QED 0.3
Compound (SMILES): C/C(=N\Cc1ccccn1)c1c(O)c2ccccc2oc1=O
InChIKey: AESOMALWJQQLJY-YBFXNURJSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 294.31, ALogP 2.9, HBA 5, HBD 1, PSA 75.69, QED 0.6
Compound (SMILES): Cc1nn(C)c(C)c1C(=O)N1CCN(Cc2nc3ccccc3n2CC(C)(C)C)CC1
InChIKey: YHWDDYZFKUHHMW-UHFFFAOYSA-N
Target: Mitochondrial inner membrane m-AAA protease component AFG3L2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4W6
Assay: Displacement of (1-(2-aminoethyl)-3,5-dimethyl-1H-pyrazol-4-yl)(4-((1-neopentyl-1H-benzo[d]imidazol-2-yl)methyl)piperazin-1-yl)methanone from AFG3L2 in vorinostat-stimulated human Jurkat 2C4 cells infected with latent HIV-1 by pull-down experiment based competitive binding assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.58, ALogP 3.39, HBA 6, HBD 0, PSA 59.19, QED 0.65
Compound (SMILES): CC1(NC(=O)c2cc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)cs2)COC1
InChIKey: JNLMFIFNLPZEAY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.91, ALogP 3.75, HBA 6, HBD 3, PSA 97.28, QED 0.57
Compound (SMILES): CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2N[C@H](CO)c2ccccc2)n1
InChIKey: RMYZEICXBRZXFD-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 486.53, ALogP 4.38, HBA 10, HBD 3, PSA 135.29, QED 0.31
Compound (SMILES): C[C@](O)(Cn1cc(-c2ccccc2)c(C#N)n1)C(=O)Nc1cnc(C#N)c(C(F)(F)F)c1
InChIKey: PEHNMVHNHLVZFJ-FQEVSTJZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 440.39, ALogP 3.1, HBA 7, HBD 2, PSA 127.62, QED 0.63
Compound (SMILES): C/C(=N\CCCO)c1c(O)c2ccccc2oc1=O
InChIKey: GSBFKOPJFPILGV-OQLLNIDSSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 261.28, ALogP 1.69, HBA 5, HBD 2, PSA 83.03, QED 0.5
Compound (SMILES): OC1(c2cncs2)CCN(c2cc3c(cnn3-c3cnn(C4CC4)c3)cc2Cl)CC1
InChIKey: PMXDWGJYPKMTRX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 97.51 nM (pChEMBL 7.010000228881836)
Descriptors: MW 440.96, ALogP 4.15, HBA 8, HBD 1, PSA 72, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: FLVYABXCWUANCS-XZHCAVLASA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 5010.78
Compound (SMILES): CN(CCSC(c1ccc(F)cc1)c1ccc(F)cc1)C1CCN(C(=O)c2ccc(F)cc2)CC1
InChIKey: ADNPUCMMSKYFJY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 498.61, ALogP 6.16, HBA 3, HBD 0, PSA 23.55, QED 0.37
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1C(F)(F)F
InChIKey: RSRHIMAVYBGQCV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 395.2, ALogP 3.85, HBA 3, HBD 2, PSA 72.19, QED 0.78
Compound (SMILES): Cn1cc(-c2ccc3cnc(NC(=O)c4ccc5cnccc5c4)cc3c2)cn1
InChIKey: MJHUAOIGHXDMDP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.42, ALogP 4.44, HBA 5, HBD 1, PSA 72.7, QED 0.5
Compound (SMILES): N#Cc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: XDWUCQWQZAOUBU-LRDDRELGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 374.32, ALogP 2.38, HBA 3, HBD 3, PSA 94.02, QED 0.77
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cs1)CCC2
InChIKey: IFBOJVNFJCLRIC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.53, ALogP 4.16, HBA 9, HBD 1, PSA 82.68, QED 0.5
Compound (SMILES): CC(=O)N1CC2CC1CN2c1ccc(CNc2ccc(OCc3ccc(C(F)F)nc3)nn2)cc1
InChIKey: ZPQWKCILAAPREP-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal His6-tagged ATX expressed in baculovirus infected Sf21 insect cells using LPC as substrate incubated for 2 hrs by rapidFire based MS/MS analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 480.52, ALogP 3.81, HBA 7, HBD 1, PSA 83.48, QED 0.52
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1Cc1nc(-c2ccc(Cn3cc(-c4ccccn4)nn3)cc2)no1
InChIKey: PITNGBJYBKSVDX-LMOVPXPDSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 429.49, ALogP 2.34, HBA 8, HBD 2, PSA 135.63, QED 0.35
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: QECUOYQPDLNCRS-DEENEOIWSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Displacement of 5-carboxyfluorescein-labeled PBD-binding peptide from PLk1 PBD (unknown origin) expressed in bacterial expression system incubated for 10 mins by fluorescence polarization assay
Measurement: IC50 = 29020 nM (pChEMBL 4.539999961853027)
Descriptors: MW 650.73, ALogP -2.86, HBA 10, HBD 9, PSA 255.18, QED 0.09
Compound (SMILES): CC(Nc1c(Cl)cnc2c(Cl)cc(-c3cnc(C(C)(C)O)nc3)cc12)c1ccccc1F
InChIKey: AQRGNGAYLNKGRB-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Displacement of fluorescent labeled probe from human recombinant His-tagged TNFalpha (77 to 233 residues) expressed in Escherichia coli preincubated for 1 hr followed by fluorogenic probe addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 471.36, ALogP 6.54, HBA 5, HBD 2, PSA 70.93, QED 0.35
Compound (SMILES): CS(=O)(=O)n1ccc2cc(C(=O)N3CCC[C@H](c4ccnc5ncnn45)C3)ccc21
InChIKey: ZSBXISJADFDHQV-INIZCTEOSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 424.49, ALogP 1.91, HBA 8, HBD 0, PSA 102.46, QED 0.5
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H]1CCc2c(Cl)cccc21
InChIKey: BVVPWCIGYQGTPQ-FGZHOGPDSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 404.9, ALogP 4.7, HBA 2, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): Cc1cc2nc(N3CCN(Cc4ccc(OC(F)F)cc4F)CC3)c(NC3CC3)nc2cn1
InChIKey: YSUADZUGXOANIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 458.49, ALogP 3.97, HBA 7, HBD 1, PSA 66.41, QED 0.57
Compound (SMILES): Cc1nn(C)cc1-c1cc(C(=O)Nc2c(Cl)ccc(NS(=O)(=O)c3ccccc3Cl)c2F)c2ncnc(N)c2c1
InChIKey: BOXSRLFIMBYIRN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 600.46, ALogP 5.42, HBA 8, HBD 3, PSA 144.89, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4OC)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: AFLAKVUAMXEARL-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 526.53, ALogP 3.96, HBA 9, HBD 3, PSA 161.89, QED 0.22
Compound (SMILES): CCNC(=O)c1cccc(CNC(=O)c2ccc3c(c2)C(C)Oc2cnccc2-3)c1
InChIKey: LWBVQGQTGHIORB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 401.47, ALogP 3.88, HBA 4, HBD 2, PSA 80.32, QED 0.68
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)c(Br)c1)c1cc(Cl)cc(Cl)c1O
InChIKey: PCCRWOVGKPJSDB-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 453.12, ALogP 6.51, HBA 3, HBD 2, PSA 58.56, QED 0.47
Compound (SMILES): CCc1ccc(NC(=O)N(CCN2CCOCC2)c2ccc3nc(N)sc3c2)cc1
InChIKey: SSIGWTXTLALDAW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate measured after 15 mins by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 425.56, ALogP 3.81, HBA 6, HBD 2, PSA 83.72, QED 0.63
Compound (SMILES): CN1CCCN(c2nccc3[nH]c(-c4cc(F)cc(F)c4)nc23)CC1
InChIKey: AXQZJKNDTRBHGJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.38, ALogP 3.05, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): NCC[C@H]1CCC[C@@H](c2ccccc2)C1
InChIKey: VOCNKBDRLMNOEE-TZMCWYRMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 203.33, ALogP 3.31, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1
InChIKey: ZXWDEAQOOQXIND-IRUYWQDXSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 568.77, ALogP 5.1, HBA 9, HBD 2, PSA 103.6, QED 0.26
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)ccnc5[nH]4)c3c2)c1
InChIKey: BSWZRKILJFYIRW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 421.44, ALogP 4.95, HBA 5, HBD 3, PSA 109.16, QED 0.37
Compound (SMILES): N#Cc1c(-c2ccc(Cl)cc2)cn(-c2ccc(S(N)(=O)=O)cc2)c1/N=C/c1ccccc1O
InChIKey: LKHDMMDQFZTVJM-CCVNUDIWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1846 nM (pChEMBL 5.730000019073486)
Descriptors: MW 476.95, ALogP 4.77, HBA 6, HBD 2, PSA 121.47, QED 0.4
Compound (SMILES): O=C1CCSC[C@@H](C(=O)Nc2cc(Cl)cc(Br)c2)N1
InChIKey: BYVAPGOEUAONCD-JTQLQIEISA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulation of rat mGlu4 receptor expressed in HEK293 cells co- expressing GIRK channel by thallium mobilization assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 363.66, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCc3cccc(Cl)c3)cc2)c1
InChIKey: GQQRXAPFBYBOBC-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.38, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3CCc2c[nH]c3ccccc23)n(C)c1=O
InChIKey: XKPHBCFXKXEQEO-UHFFFAOYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Agonist activity at Prolink1-tagged human GPR18 receptor expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase based topcount luminescence analysis
Measurement: EC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 392.46, ALogP 1.76, HBA 7, HBD 1, PSA 80.85, QED 0.58
Compound (SMILES): Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N4C[C@@H](C#N)[C@@H]4C)C3)[nH]n2)s1
InChIKey: VNESSNYPFIJTKU-SPWCGHHHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant expressed in baculovirus-infected Sf21 cells assessed as reduction in production of ADP using 5-FAMKRREILSRRPpSYR-COOH peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 30 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 428.52, ALogP 2.97, HBA 7, HBD 2, PSA 124, QED 0.75
Compound (SMILES): COc1cc(-c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)ccc1F
InChIKey: WKYMAWCZAVJBLY-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.41, ALogP 3.84, HBA 5, HBD 1, PSA 73.47, QED 0.63
Compound (SMILES): CCN(CC)CCCC(C)NCc1nn2c(-c3ccccc3)nnc2s1
InChIKey: VKWQTYSHJWGMAZ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human CBP bromodomain (1082 to 1197 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.54, ALogP 3.45, HBA 7, HBD 1, PSA 58.35, QED 0.59
Compound (SMILES): O=S(=O)(NCCCNc1nccc(-c2[nH]c(-c3ccccc3)nc2-c2ccc(F)c(O)c2)n1)c1ccccc1
InChIKey: XYVSAJXKFFDOEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using Ser/Thr 03 as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 5.62 nM (pChEMBL 8.25)
Descriptors: MW 544.61, ALogP 4.83, HBA 7, HBD 4, PSA 132.89, QED 0.19