lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(C(SCCN2CCC(NCc3ccc(Cl)cc3)CC2)c2ccc(F)cc2)cc1
InChIKey: GRENBJUHRLRENS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 62.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.06, ALogP 6.7, HBA 3, HBD 1, PSA 15.27, QED 0.36
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1CCOC[C@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-AYRHNUGRSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): CC(C)C[C@H]1C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)NO
InChIKey: PYXPFZLYNSTHAH-BBWFWOEESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate by spectrophotometry
Measurement: Ki = 1101 nM (pChEMBL 5.960000038146973)
Descriptors: MW 392.45, ALogP 1.75, HBA 5, HBD 4, PSA 124.96, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)CSCC(=O)N1
InChIKey: VWSDXKSNKMUTMK-KPQHRGOESA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Activation of human NPFF2R overexpressing CHO cells assessed as inhibition of forskolin-stimulated cAMP degradation incubated for 30 mins in presence of IBMX by fluorescence based assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 4302.07
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cc3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: GPNYIKJLEGXDIU-INIZCTEOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 531.64, ALogP 3.82, HBA 10, HBD 1, PSA 132.62, QED 0.36
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3n[nH]c4cc(F)c(-c5cnn(C)c5)cc34)cn2)CC1
InChIKey: FTCOOURUGUCVRR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 449.49, ALogP 3.22, HBA 7, HBD 2, PSA 100.96, QED 0.49
Compound (SMILES): O=C(Cn1nc2cccnn2c1=O)NC1(c2ccc(Cl)cc2)CC1
InChIKey: QQEQNYORCHJTHH-UHFFFAOYSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 343.77, ALogP 1.35, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1cc2ccc(Cl)cc2s1
InChIKey: NHDHOZYKTMAVEE-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.02, ALogP 4.68, HBA 6, HBD 1, PSA 75.44, QED 0.42
Compound (SMILES): Cl.N[C@]1(C(=O)O)[C@@H]2[C@@H](C(=O)O)[C@@H]2[C@H](O)[C@H]1CSc1ccc(F)c(F)c1
InChIKey: XETSGLSGWGGOTN-JPWNOPPSSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human recombinant mGlu3 receptor stably expressed in golden hamster AV12 cells co-expressing rat EAAT1 assessed as reduction in DCG IV-induced inhibition of forskolin-stimulated cAMP accumulation preincubated for 20 mins followed by incubation with cAMP-d2 conjugate and anti-cAMP cryptate for 1 hr by HTRF assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 359.35, ALogP 0.78, HBA 5, HBD 4, PSA 120.85, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Nc2c3ccccc3nc3ccc(OC(F)(F)F)cc23)cc1
InChIKey: DWYXNGVQEJZWQA-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC5 (656 to 1122 residues) expressed in baculovirus infected Sf9 insect cells using fluorogenic HDAC 2A substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 413.36, ALogP 5.15, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12
InChIKey: IXNQUCOVJRJRGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Binding affinity to ZAP70 (unknown origin)
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 419.49, ALogP 2.02, HBA 9, HBD 2, PSA 105.79, QED 0.49
Compound (SMILES): COc1cc2c(cc1O)CCC(C)(CCNCCCCCCCCNc1c3c(nc4cc(Cl)ccc14)CCCC3)O2
InChIKey: UZGKESBGVBGSPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of recombinant human AChE expressed in HEK293 cells assessed as dissociation constant for enzyme-inhibitor complex using varying levels of acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Line-weaver Burk plot analysis
Measurement: Ki = 0.132 nM (pChEMBL 9.880000114440918)
Descriptors: MW 580.21, ALogP 8, HBA 6, HBD 3, PSA 75.64, QED 0.17
Compound (SMILES): O=C(/C=C/c1ccc(F)c(F)c1)Nc1ccc2c(c1)C=CS(=O)(=O)O2
InChIKey: ADEFSGIFQZRHLD-QHHAFSJGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 719.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 363.34, ALogP 3.31, HBA 4, HBD 1, PSA 72.47, QED 0.67
Compound (SMILES): CN1CCN(c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)cc45)nc23)CC1
InChIKey: AMADODFFOCZEGO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 410.49, ALogP 3.32, HBA 6, HBD 2, PSA 89.62, QED 0.47
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@@]3(C#N)CC[C@@]21C
InChIKey: WKLNGCCVBFFPGF-SXYSDOLCSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.72
Compound (SMILES): CC1CCc2ccc(OCCCCN3CCC(c4nsc5ccccc45)CC3)cc2C1=O
InChIKey: MCVRDRSJDMMPFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured after 15 mins by liquid scintillation counting method
Measurement: Ki = 890.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.63, ALogP 6.1, HBA 5, HBD 0, PSA 42.43, QED 0.41
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(C)(C)C1=O
InChIKey: GDJGQLRIBJPRBA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.44, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: FNUNELOLAFKENR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 411.47, ALogP 4.69, HBA 5, HBD 3, PSA 112.24, QED 0.38
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5ccc(-c6cn[nH]c6)nc45)cc23)CC1
InChIKey: YLMKWRMFRFSNNT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.46, ALogP 2.64, HBA 6, HBD 3, PSA 105.41, QED 0.43
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CO)coc2-1
InChIKey: VILXMKJHNZOYTK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 322.32, ALogP 2.69, HBA 5, HBD 1, PSA 84.58, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3cccc(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: YSAQGGGQZIBAGZ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 604.73, ALogP 5.57, HBA 7, HBD 2, PSA 128.17, QED 0.25
Compound (SMILES): COc1ccccc1NC(=O)NCCS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NUBNECLTKQKFKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.49, ALogP 0.91, HBA 6, HBD 4, PSA 156.69, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: GKZRPLBLIHTRPN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 337.2 nM (pChEMBL 6.46999979019165)
Descriptors: MW 460.56, ALogP 0.89, HBA 7, HBD 2, PSA 114.2, QED 0.6
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N1CCC2(CC1)COc1cc(C(F)(F)F)ccc12
InChIKey: LJAQRRJZQKXEBX-IBGZPJMESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 452.9, ALogP 5.5, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)c1cc(C(C)(C)C)nn1C
InChIKey: JTAYJCHBIVXQJF-VEXUSMLFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 536.08, ALogP 4.33, HBA 6, HBD 2, PSA 109.04, QED 0.4
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(F)cn2)C1
InChIKey: UKQNWDWADMKKFN-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.47, ALogP 3.05, HBA 5, HBD 2, PSA 88.91, QED 0.83
Compound (SMILES): CCCCCCCC/C=C1/C=C(C(F)(F)F)c2cc(OC)c(OC)cc21
InChIKey: QXPZBSKLHCUGFX-PTNGSMBKSA-N
Target: Thioredoxin domain-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBS9
Assay: Inhibition of TXNDC5 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.44, ALogP 6.8, HBA 2, HBD 0, PSA 18.46, QED 0.45
Compound (SMILES): O=C(Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: DBMZBBNHFHMBAN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 431.46, ALogP 4.82, HBA 5, HBD 3, PSA 112.24, QED 0.37
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cccc(N3CCN(C)CC3)n2c1=O)c1ccc(OC(F)(F)F)cc1
InChIKey: WEISLNWYRZKOPZ-HNNXBMFYSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 478.48, ALogP 2.02, HBA 8, HBD 1, PSA 84.11, QED 0.58
Compound (SMILES): Cc1cc(C)n(-c2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)n1
InChIKey: ASQXYGAONBBSHT-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 BTB domain (5 to 129 residues) C8Q/C67R/C84N triple mutant (unknown origin) expressed in Escherichia coli BL21(DE3) cells using 5-TAMRA-RSEIISTAPSSWVVPG incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.21, ALogP 4.33, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccoc6)nccc5[nH]4)c3c2)c1
InChIKey: PMSPQAZNHBUHPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 435.49, ALogP 5.64, HBA 6, HBD 3, PSA 108.31, QED 0.32
Compound (SMILES): Nc1nccc(COc2cc(Cl)c3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl
InChIKey: JMGCDJNFHYFXDK-ZIAGYGMSSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human wild type FLT3 (V592 to Y969 residues) expressed in bacterial expression system by kinome scan assay
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 439.37, ALogP 4.87, HBA 7, HBD 3, PSA 93.29, QED 0.53
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: YOEGXQQUPVDQEE-SNAWJCMRSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in human HeLa cells assessed as reduction in proteasomal turnover of p97-dependent reporter substrate UbG76V-GFP incubated for 120 mins by luciferase reporter gene assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 194.15, ALogP 1.84, HBA 4, HBD 0, PSA 86.28, QED 0.54
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(NC(=O)CCCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: AMBNMDIPGZXRRW-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-Ac)-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 657.66, ALogP 2.4, HBA 9, HBD 6, PSA 208.9, QED 0.1
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)C4CCN(C(=O)c5ccccc5)CC4)cc3c2)c1CN1CCCCC1
InChIKey: KQQQNQDIZDSYPM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 536.68, ALogP 5.11, HBA 6, HBD 1, PSA 83.36, QED 0.37
Compound (SMILES): C[C@H](NC(=O)Cn1nc2cc(C#N)ccn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: VHIOAISORKWJGR-JTQLQIEISA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@@]2(O)C=CC3(C[C@@H]2[C@@](C)(O)CCc2ccccc2)[C@H]1C5
InChIKey: QUYFNPUUBHMZLA-RZHHNXQOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]HS665 from KOR in guinea pig brain membranes measured after 45 mins by scintillation counting method
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 459.59, ALogP 3.34, HBA 5, HBD 3, PSA 73.16, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccccc2)c2cc3ccccc3oc2=O)cc1
InChIKey: MMFBLISAUYZPOV-XTCLZLMSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.5, ALogP 4.39, HBA 6, HBD 1, PSA 88.74, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCNCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: ICVUNUDYSWBJLM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 637.73, ALogP 4.51, HBA 8, HBD 3, PSA 140.2, QED 0.24
Compound (SMILES): CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2cncnc2)C=C1C
InChIKey: DCHMEPRMQDZOGD-BQFCYCMXSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of SIRT2 deacetylation activity (unknown origin) using FLUOR DE LYS SIRT2 peptide as substrate incubated for 2 hrs in presence of NAD+ measured at 5 mins interval for 20 mins by fluorescence assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 359.47, ALogP 3.01, HBA 5, HBD 1, PSA 81.18, QED 0.6
Compound (SMILES): Cc1cc(NC2=NC(=O)/C(=C\c3c4ccccc4cc4ccccc34)S2)no1
InChIKey: BEJMCFWWVSSWOF-XDHOZWIPSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) relative to control
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 385.45, ALogP 5.37, HBA 5, HBD 1, PSA 67.49, QED 0.37
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)C4CCN(CCF)CC4)cc3c2)n1
InChIKey: IGUBJYAQDABPJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.54, ALogP 4.13, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): NC(=O)c1ccc2nc(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)n2n1
InChIKey: JBGYKRAZYDNCNV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: TR-FRET (AKT2, 10 uM ATP)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.46, ALogP 3.5, HBA 5, HBD 2, PSA 99.3, QED 0.56
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)c1=O
InChIKey: BZKHQYHQHLKJNX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of KOP (unknown origin)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.49, ALogP 3.42, HBA 7, HBD 1, PSA 82.05, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/C(=O)NCCC(P(=O)([O-])[O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: BVIRNVFYWMGLNY-ARLMWRGNSA-J
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of recombinant FDPS (unknown origin) using [14C] IPP and GPP as substrate preincubated for 10 mins followed by substrate addition and measured after 30 min by liquid scintillation counting method
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.29, ALogP 1.87, HBA 3, HBD 5, PSA 144.16, QED 0.24
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncc(Cl)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: YIJWVDCONAMMTK-QMMMGPOBSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 384.2, ALogP 2.21, HBA 6, HBD 1, PSA 81.29, QED 0.75
Compound (SMILES): CNC(=O)c1cc(C)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1
InChIKey: BQTYBMLMAQVNLI-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.4, ALogP 3.07, HBA 5, HBD 1, PSA 67.35, QED 0.84
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN2C[C@H]3CNC[C@H]3C2)cc1)c1ccccc1
InChIKey: KRBBWBIWNGADAV-JHBALVGMSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to GST-tagged ERRbeta LBD (unknown origin) using fluorescein PGC1alpha as coactivator incubated for 1 hr by LanthaScreen TR-FRET co-regulator assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.64, ALogP 4.65, HBA 5, HBD 3, PSA 64.96, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: MREMAWQXBDPMKX-HVTMSEKVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Agonist activity at human NPY1R expressed in HEK293 cells assessed as inhibition of adenosine-induced stimulation of cAMP accumulation by FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 5197.82
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)C1.Cl
InChIKey: ATAGNEQOVPGVSV-BXGDTPBJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 6341 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.62, ALogP 6.32, HBA 3, HBD 2, PSA 43.7, QED 0.4
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4cccn4C)nc3)ncnc2cc1OCCCNC1CCCC1
InChIKey: BNEVROJYJXVARX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincubated for 30 mins followed by substrate addition in presence of ATP and measured for 90 mins by ADP-Glo Reagent based method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 516.61, ALogP 4.06, HBA 10, HBD 3, PSA 128.11, QED 0.25
Compound (SMILES): CN1CCN(c2ccnc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CNCC7CCCC7)c6)cc45)cc23)CC1
InChIKey: RRTSJQHYOHZSAR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 521.67, ALogP 4.59, HBA 7, HBD 3, PSA 101.65, QED 0.29
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: JBMFUTZFKCPWOQ-IBGZPJMESA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 366.51, ALogP 2.44, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): FC1(F)CCN(Cc2cncc(-c3cnc4[nH]nc(-c5cc6c(-c7ccncc7)cncc6[nH]5)c4c3)c2)C1
InChIKey: RDNJPAIAMCWXMQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 508.54, ALogP 5.47, HBA 6, HBD 2, PSA 99.27, QED 0.32
Compound (SMILES): CN(Cc1ccc2c(c1)CCCO2)c1nnc(-c2ccc(-c3ccccc3Cl)cc2)o1
InChIKey: DCXGLZTZRFVNQF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.92, ALogP 6.02, HBA 5, HBD 0, PSA 51.39, QED 0.39
Compound (SMILES): CC(C#Cc1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F)C1COC1
InChIKey: KAKHWYXRXADBMY-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 638.72, ALogP 4.8, HBA 8, HBD 2, PSA 137.4, QED 0.25
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccn1)c1ccc2ccccc2c1
InChIKey: MXIKPNWJFPZIEG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5HT2A receptor measured after 20 mins by liquid scintillation counter method
Measurement: Ki = 589 nM (pChEMBL 6.230000019073486)
Descriptors: MW 371.48, ALogP 4.16, HBA 3, HBD 1, PSA 45.23, QED 0.75
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C#N)cn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: OBBIVOUGEHMNJH-JTQLQIEISA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.77, ALogP 2.04, HBA 6, HBD 1, PSA 92.19, QED 0.76
Compound (SMILES): Nc1ccc2c(c1)N(CCCCN1CCN(c3cccc4sccc34)CC1)S(=O)(=O)CC2
InChIKey: MDHWQDYGWGZBFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at 5-HT1A receptor (unknown origin) preincubated for 60 mins followed by addition of Eu-cAMP and measured after 60 mins by plate reader method
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 470.66, ALogP 3.78, HBA 6, HBD 1, PSA 69.88, QED 0.44
Compound (SMILES): CC(C)C[C@H](NS(=O)(=O)c1cccc(Br)c1)C(=O)NC1(C#N)CC1
InChIKey: IRZHJAGVDPAPOG-AWEZNQCLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human cathepsin S expressed in insect cells using Z-Phe-Arg-AMC as substrate measured after 60 mins by fluorimetric assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 414.33, ALogP 2.31, HBA 4, HBD 2, PSA 99.06, QED 0.72
Compound (SMILES): Cc1cc(C)cc(Nc2cc(-c3ccco3)cc3c2c(=O)[nH]c2ccccc23)c1
InChIKey: NSMJWZNMHGYXQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 (107 to 449 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 380.45, ALogP 6.3, HBA 3, HBD 2, PSA 58.03, QED 0.36
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1
InChIKey: NQOBCGNEXNXNCO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of 6xHis-tagged human recombinant PDE3B expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 416.5, ALogP 4.63, HBA 5, HBD 0, PSA 50.5, QED 0.63
Compound (SMILES): Cc1cc(-c2ccc3c(c2)-c2nnc(Oc4cccc(OC(F)(F)F)c4)n2CCO3)ccn1
InChIKey: ZSMOTGGOUUIFRC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human liver microsomes CYP3A4 using testosterone as substrate by MUX-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.41, ALogP 5.4, HBA 7, HBD 0, PSA 71.29, QED 0.41
Compound (SMILES): CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1
InChIKey: QTCSXAUJBQZZSN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 using fluorogenic substrate by fluorescence microplate reader assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 456.42, ALogP 5.12, HBA 6, HBD 1, PSA 94.05, QED 0.43
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccnn3c2=O)cc1
InChIKey: TVFPTDHVUXWIMG-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 311.35, ALogP 1.08, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): C[C@](O)(Cn1cc(C(F)(F)F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: NNHYEPKKSSZIFG-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Human Androgen Receptor (hAR) Ligand Binding Domain (LBD) Affinity Assay: Methods: hAR-LBD (633-919) was cloned into pGex4t.1. Large scale GST-tagged AR-LBD was prepared and purified using a GST column. Recombinant AR-LBD was combined with [3H]mibolerone (PerkinElmer, Waltham, Mass.) in buffer A (10 mM Tris, pH 7.4, 1.5 mM disodium EDTA, 0.25 M sucrose, 10 mM sodium molybdate, 1 mM PMSF) to determine the equilibrium dissociation constant (Kd) of [3H]mibolerone. Protein was incubated with increasing concentrations of [3H]mibolerone with and without a high concentration of unlabeled mibolerone at 4° C. for 18 h in order to determine total and non-specific binding. Non-specific binding was then subtracted from total binding to determine specific binding and non-linear regression for the ligand binding curve with one site saturation was used to determine the Kd of mibolerone.Increasing concentrations of SARDs or DHT (range: 10−12 to 10−4 M) were incubated with [3H]mibolerone and AR-LBD using the conditions described above. Following incubation, the ligand bound AR-LBD complex was isolated using BiogelHT hydroxyapatite, washed and counted in a scintillation counter after adding scintillation cocktail.
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3c2)c1
InChIKey: CDLZZMQDUZSTPT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 492.52, ALogP 5.5, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: MMLFTESUTQGDRQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 2.94, HBA 6, HBD 3, PSA 116.39, QED 0.57
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CC(F)(F)F)n2)ccc1-n1cnc(C)c1
InChIKey: ULQTTXIVEXAAFE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant CYP1A2 (unknown origin) by fluorescence-based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 491.54, ALogP 5.51, HBA 9, HBD 1, PSA 82.68, QED 0.38
Compound (SMILES): O=C(Cn1nc2ccc(F)cn2c1=O)NC1(c2cccc(Cl)c2)CC1
InChIKey: SMEVRETXSIXYJP-UHFFFAOYSA-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 induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 360.78, ALogP 2.09, HBA 5, HBD 1, PSA 68.4, QED 0.77
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(S(=O)(=O)NCc2ccccc2)CC1
InChIKey: PTKNFBGYHLSZLB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.39, ALogP 3.1, HBA 5, HBD 3, PSA 111.1, QED 0.23
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(F)c2OC)[nH]1
InChIKey: CDTSTJLGPRPJJT-VWNXMTODSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using compound purified by microgram-scale HPLC work-flow
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 512.67, ALogP 5.43, HBA 5, HBD 2, PSA 87.32, QED 0.35
Compound (SMILES): C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(N(C)C3CN(CCCF)C3)cn2)N1CC(F)(F)F
InChIKey: LWSWCRMTCQGGDJ-GYCJOSAFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: hERG Binding Assay: hERG (human ether go go-related gene) potassium channels are essential for normal electrical activity in the heart. Arrhythmia can be induced by a blockage of hERG channels by a diverse group of drugs. This side effect is a common reason for drug failure in preclinical safety trials [Sanguinetti et al., Nature, 2006, 440, 463-469.] and therefore minimisation of hERG channel blocking activity may be a desirable property for drug candidates.The purpose of the hERG binding assay is to evaluate the effects of test compounds on the voltage-dependent potassium channel encoded by the human ether go go-related gene (hERG) using a constitutively expressing CHO cell line on the Nanion Syncropatch 384PE automated patch clamp system.
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 490.55, ALogP 4.34, HBA 5, HBD 1, PSA 51.29, QED 0.5
Compound (SMILES): COc1ccccc1OCCNCC1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIKey: YOAVLBDWCVGCKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 40 mins by LANCE Ultra cAMP kit-based TR-FRET assay
Measurement: EC50 = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 438.9, ALogP 4.1, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): Cc1cc(C)cc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: BZBHIVDNNVDCQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 965.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 426.52, ALogP 1.51, HBA 5, HBD 4, PSA 147.46, QED 0.53
Compound (SMILES): Cc1cc(=O)c(O)c(CO)n1CCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1
InChIKey: ABWCZVWLCRRWNY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B incubated for 15 mins by fluorescence based microplate analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 438.44, ALogP 1.72, HBA 10, HBD 2, PSA 132.61, QED 0.4
Compound (SMILES): FC(F)(F)c1cc2cc(c1)Nc1nc(nc(-c3cccc(C(F)(F)F)n3)n1)NCCCC/C=C/C2
InChIKey: ZTCIFSNFMKJMGG-DUXPYHPUSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of wild type IDH2 (unknown origin) assessed as reduction in NADPH production using sodium(D)-isocitrate and NADP as substrate preincubated with enzyme for 15 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 494.44, ALogP 6.41, HBA 6, HBD 2, PSA 75.62, QED 0.3
Compound (SMILES): Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCC(C)(C)O)cn1
InChIKey: KPXQGLYUMYUHHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells measured by whole cell patch clamp method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 434.5, ALogP 3.27, HBA 9, HBD 1, PSA 99.59, QED 0.45
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(O)cc1)c1ccc(C2=CCN(C3CC3)CC2)cc1)c1ccccc1
InChIKey: RPFSTFQWEZUREI-FJISBNMDSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 = 6423 nM (pChEMBL 5.190000057220459)
Descriptors: MW 451.61, ALogP 6.38, HBA 3, HBD 2, PSA 43.7, QED 0.39
Compound (SMILES): Cc1cc(Nc2ccc(C#N)c(C)c2)nc(-c2ccccc2)n1
InChIKey: LYASFKGUAVXXBK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2-mediated multidrug resistance in MDCK2 cells assessed as potentiation of SN-38-induced cytotoxicity by measuring half maximal reversal concentration after 72 hrs by MTT assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 300.37, ALogP 4.38, HBA 4, HBD 1, PSA 61.6, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: FTACHLQLFVVPCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.6, ALogP 5.31, HBA 5, HBD 0, PSA 45.92, QED 0.34
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(Cc2ccccc2Br)n1
InChIKey: JTKCHMXVNWZDGD-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of PREP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.31, ALogP 2.99, HBA 5, HBD 1, PSA 86.09, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4OC)nc3n(C(C)C)c2=O)nc1
InChIKey: LJJGSZBUDJPDAX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 526.58, ALogP 2.04, HBA 13, HBD 1, PSA 163.97, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ncccn2c1=O)c1ccc(C2CC2)c(F)c1
InChIKey: PIYYNQPPDKGZCF-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 355.37, ALogP 1.78, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): Cl.OCCC/C(=C(/c1ccc(C2CCN(C3CC3)C2)cc1)c1cccc(O)c1)c1ccccc1
InChIKey: FNIHKXFVIQOEFM-BXGDTPBJSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.6, ALogP 6.08, HBA 3, HBD 2, PSA 43.7, QED 0.42
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: PXHKLSXEKGZKMK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells measured after 30 mins by cAMP substrate based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 572.46, ALogP 7.24, HBA 6, HBD 1, PSA 80.73, QED 0.24
Compound (SMILES): N[C@@H]1CCCN(c2cc(Nc3ccccc3Cl)n3nccc3n2)C1
InChIKey: OOLDVMRTAHXKGZ-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 3.05, HBA 6, HBD 2, PSA 71.48, QED 0.77
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)Nc2ncnc3ccccc23)n1
InChIKey: QTEKWFKGOIRYGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 421.2 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.41, ALogP 3.51, HBA 7, HBD 2, PSA 110.51, QED 0.57
Compound (SMILES): Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1
InChIKey: MIVYUYYPBSQCPE-AWEZNQCLSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of N-terminal His6-tagged human DHODH expressed in Escherichia coli BL21 using L-DHO as substrate and CoQ as co-substrate by DCIP dye based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.83, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.74
Compound (SMILES): CCCCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VDRAHCKGJIOZHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1344 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.57, ALogP 2.24, HBA 5, HBD 4, PSA 147.46, QED 0.43
Compound (SMILES): Oc1ccc(-n2cc(-c3ccccn3)nn2)cc1
InChIKey: FWCDFBFRXPYHIG-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 238.25, ALogP 2.03, HBA 5, HBD 1, PSA 63.83, QED 0.74
Compound (SMILES): Cc1c(C(=O)/C=C/Nc2cccc(C(=O)O)c2)sc2nc3ccccc3n12
InChIKey: GADOXONVQYXDRX-MDZDMXLPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 377.43, ALogP 4.36, HBA 6, HBD 2, PSA 83.7, QED 0.4