lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCn1cc(NC(=O)c2coc(-c3ccnc(C)c3)n2)c(C(N)=O)n1
InChIKey: HLIPJJSDIWPSQK-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human IRAK4 using biotinylated FGLARFSRFAGSSPSQSSMVARTQTVRGT peptide as substrate incubated for 1 hr in presence of ATP by ELISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.37, ALogP 1.24, HBA 8, HBD 2, PSA 138.16, QED 0.64
Compound (SMILES): C=C(F)C(=O)N1CCCC(n2nc3c(=O)[nH]nc(N)c3c2-c2oc3ccc(C)cc3c2C)C1
InChIKey: CDKNLLJOBOEVKQ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA analysis
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 450.47, ALogP 3.38, HBA 7, HBD 2, PSA 123.04, QED 0.46
Compound (SMILES): COc1nc2ncc(C(=O)N[C@H]3CC[C@H](C(C)(C)O)CC3)cc2cc1Cl
InChIKey: JDCHHDUNSJQKLH-HDJSIYSDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE3 cells assessed as reduction in PGD2 production using PGH2 as substrate by RapidFire High Throughput Mass spectrometry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 377.87, ALogP 3.35, HBA 5, HBD 2, PSA 84.34, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: ZTAXIZZPSKQLBS-YUIMBCMTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human BCL6 BTP domain by ELISA assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 2405.85
Compound (SMILES): [2H]C([2H])(Oc1nc2c(c(N3CC4CCC(C3)N4)n1)CCN(c1cc(O)ccc1C(F)(F)F)C2)C12CCCN1CCC2
InChIKey: HMCHLNGPWJSGGW-FBCWWBABSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12D mutant (unknown origin) protein-protein interaction incubated for 3 hrs by HTRF analysis
Measurement: IC50 > 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 544.62, ALogP 3.71, HBA 8, HBD 2, PSA 76.99, QED 0.59
Compound (SMILES): CCOCc1nc2c(N)nc3ccccc3c2n1CCCN(Cc1cccc(OC(C)(C)C(=O)OC)c1)C(=O)CN(CC)CC
InChIKey: AKBCMXAKYFJFNQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 transfected in HEK293 cells assessed as induction of SEAP production incubated overnight by SEAP reporter gene based assay
Measurement: EC50 = 173.7 nM (pChEMBL 6.760000228881836)
Descriptors: MW 618.78, ALogP 4.79, HBA 10, HBD 1, PSA 125.04, QED 0.18
Compound (SMILES): CC(=O)N1CCC(n2cc(Nc3nc(OC4CCOCC4)c4nc(CC#N)ccc4n3)cn2)CC1
InChIKey: ADNXWAWAFKKIKS-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of ATP by enzymatic assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 476.54, ALogP 2.77, HBA 10, HBD 1, PSA 131.08, QED 0.57
Compound (SMILES): Cc1nc2cc(-c3cc(NS(C)(=O)=O)ccc3Oc3ccccc3C(F)(F)F)ccc2[nH]c1=O
InChIKey: DTFLHWXGUCNHSY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 489.48, ALogP 5.08, HBA 5, HBD 2, PSA 101.15, QED 0.41
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)NCC(C)c1ccccc1)OC(=O)CCCCCCCCCCC
InChIKey: GBVZBXUIVATSHB-YVYKSJDOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 677.05, ALogP 9.26, HBA 7, HBD 2, PSA 107.72, QED 0.06
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc(C)c1Cc1ccc(CC(=O)OC)cc1OC
InChIKey: TTYFFCJKAZFEPU-INIZCTEOSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 402.5, ALogP 2.26, HBA 8, HBD 3, PSA 119.59, QED 0.52
Compound (SMILES): CC12CC(c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O)CC3c4ccc(O)cc4OC31C2
InChIKey: OLHBPOQSQJYBCL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 456.49, ALogP 6.12, HBA 6, HBD 4, PSA 103.29, QED 0.29
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)c(Cc1ccc(F)cc1)cn2CCCCCCCC(=O)NO
InChIKey: VKSHXRYAERJOBI-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of human recombinant HDAC4 using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 477.58, ALogP 6.49, HBA 5, HBD 2, PSA 80.29, QED 0.15
Compound (SMILES): Oc1ccc(CCc2cc(Cl)ccc2O)cc1O
InChIKey: ATMAVLFWVXOMGQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase (unknown origin) using DL-glyceraldehyde as substrate
Measurement: IC50 = 21830 nM (pChEMBL 4.659999847412109)
Descriptors: MW 264.71, ALogP 3.24, HBA 3, HBD 3, PSA 60.69, QED 0.75
Compound (SMILES): CCCCNc1cc(C(=O)N/N=c2\scc(-c3ccc(OC)cc3)n2-c2ccc(Br)cc2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIKey: LJWCMUMGINZKAC-GUPKEBGXSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin) by colorimetric assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 722.69, ALogP 6.87, HBA 9, HBD 3, PSA 137.04, QED 0.09
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1
InChIKey: TZPUNPWJLMOANL-CQSZACIVSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 478.55, ALogP 4, HBA 8, HBD 2, PSA 106.26, QED 0.45
Compound (SMILES): COc1cc(N(C)C)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: UVBHZYFSOALPBG-SFQUDFHCSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 3.49, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c21
InChIKey: DWEKIXALQAUMQL-UHSUVFMESA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human OATP2B1 expressed in Flp-In-CHO cells assessed as inhibition of OATP2B1 mediated DBF uptake using DBF as fluorescent substrate incubated for 2 mins by BCA assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 464.38, ALogP -0.22, HBA 11, HBD 7, PSA 203.44, QED 0.29
Compound (SMILES): CCCCCCCCCCCNC(=S)NCCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)CCCCNC(=O)CNC(=O)CCC(=O)NCC(=O)NCCCC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC1=O
InChIKey: ODDAYKSOBNHCLJ-HWMLTETESA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of SIRT6 (unknown origin)
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 1111.42
Compound (SMILES): Cc1ncc2c(=O)[nH]c(-c3ccc(C(C)(C)C)cc3)cn12
InChIKey: NLGGKDGPDAYIFS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): CCC[C@H](C)Oc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2cc(C)ccc2OC)c1C
InChIKey: UOXKTTLWMUQDFC-SFHVURJKSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.61, ALogP 6.01, HBA 6, HBD 1, PSA 78.27, QED 0.44
Compound (SMILES): CC(C)C(Nc1cnnc(-c2c[nH]c3ncc(C(N)=O)cc23)n1)C(=O)NCC(C)(C)C
InChIKey: WDTVFLYLCQTOPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 424.51, ALogP 2.11, HBA 7, HBD 4, PSA 151.57, QED 0.45
Compound (SMILES): CC(C)c1c(-c2cnn(CCNC(=O)CCl)c2)[nH]c2c(C#N)cnn2c1=O
InChIKey: TUVMHEGGYLIJHD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.83, ALogP 1.24, HBA 7, HBD 2, PSA 120.87, QED 0.62
Compound (SMILES): CC(C)CCOc1cc2ccccc2nc1N
InChIKey: OREOJGBOSKGFGH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 (27 to 287 residues) in HEK-Blue hTLR8 cells assessed as induction of NFkappaB by SEAP reporter gene based spectrophotometry assay
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 230.31, ALogP 3.24, HBA 3, HBD 1, PSA 48.14, QED 0.88
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)Oc1c(oc(CCl)cc1=O)C2c1ccc(F)cc1
InChIKey: WPBOHENFTINKRH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-DOPA as a substrate assessed as inhibition constant incubated for 5 mins by microplate reader analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.82, ALogP 4.69, HBA 4, HBD 0, PSA 56.51, QED 0.7
Compound (SMILES): COc1cc(C2Nc3ccccc3C(=O)N2Nc2ccccc2)ccc1OCc1cn(CC(=O)NCc2ccccc2)nn1
InChIKey: NDXWODGDNLKPRG-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 589.66, ALogP 4.78, HBA 9, HBD 3, PSA 122.64, QED 0.2
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccccn5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: MSAGIXUBDWCPAH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 3001.03 nM (pChEMBL 5.519999980926514)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): Cc1nc2cnc(Nc3ccnc(-c4cnn(S(C)(=O)=O)c4)n3)cc2n1C(C)C
InChIKey: NIIMEGBHZANHEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR T790M/L858R double mutant assessed as apparent inhibition constant using Fl-EEPLYWSFPAKKK-CONH2 as peptide substrate preincubated for 30 mins followed by addition of substrate and measured after 30 mins by Morrison plot analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 412.48, ALogP 2.53, HBA 10, HBD 1, PSA 120.48, QED 0.53
Compound (SMILES): FC(F)(F)c1ccc(CNCc2cc3ccsc3nc2-c2ccsc2)cc1
InChIKey: FJWAQMOGQBMLSI-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human HEK293 cells assessed as increase in cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 404.48, ALogP 6.33, HBA 4, HBD 1, PSA 24.92, QED 0.42
Compound (SMILES): COC1c2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(C)n2CC1(C)C
InChIKey: JNDQXJQXEITGBL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 365.9, ALogP 6.51, HBA 2, HBD 0, PSA 14.16, QED 0.52
Compound (SMILES): O=C(O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@@H]4C[C@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: KMINHKPRVBVGTB-QNQSMATOSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 793.92, ALogP 4.16, HBA 6, HBD 4, PSA 165.22, QED 0.17
Compound (SMILES): Nc1ncc(-c2cc(C3CC3)nc(N3C[C@@H]4C[C@H]3CO4)c2)nc1OC(F)F
InChIKey: GYENDIAEYZIMIV-RYUDHWBXSA-N
Target: Mitogen-activated protein kinase kinase kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12852
Assay: Inhibition of recombinant N-terminal GST-tagged human DLK (9 to 111 residues) expressed in Sf21 cells assessed as reduction in substrate phosphorylation using MKK4 and ATP as substrate incubated for 1.5 hrs by HTRF analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.38, ALogP 2.58, HBA 7, HBD 1, PSA 86.39, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: RMBLOXIBSMNOQD-UHFFFAOYSA-N
Target: Taste receptor type 2 member 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV8
Assay: Agonist activity at human TAS2R14 transfected in HEK293T cells assessed as IP1 accumulation measured after 150 mins by IP1 accumulation assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.25, ALogP 2.29, HBA 7, HBD 2, PSA 116.06, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC(=O)[C@@H](N)c5ccccc5)c4)cc23)cc1
InChIKey: PBVJBBMJZRSVHI-MHZLTWQESA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) assessed as phosphorylation of ULight 4EBP1 peptide substrate measured after 2 hrs by FRET-based LANCE Ultra KinSelect assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.58, ALogP 4.64, HBA 6, HBD 5, PSA 154.89, QED 0.18
Compound (SMILES): C[C@]12C=C(Cc3ccccc3)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LLKOGTOKTKCGOI-GIDZJRPFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 86496.79 nM (pChEMBL 4.059999942779541)
Descriptors: MW 374.52, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): COc1ccc2c(c1)C/C(=C\c1ccccn1)C2=O
InChIKey: KTKMKNHQXNEERB-FMIVXFBMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 20 mins by fluorescence based assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 251.28, ALogP 2.91, HBA 3, HBD 0, PSA 39.19, QED 0.77
Compound (SMILES): C[C@H](C1=CC(=O)c2cc3c(cc2C1=O)C(=O)c1occ2c1[C@@]3(C)CCC2)C1=CC(=O)c2cc3c(cc2C1=O)[C@]1(C)CCCc2coc(c21)C3=O
InChIKey: UNPMXTQBYXWBRW-MRLOBJKZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rh110 as substrate incubated for 30 mins by Fluorometric plate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 662.69, ALogP 7.19, HBA 8, HBD 0, PSA 128.7, QED 0.22
Compound (SMILES): O=[N+]([O-])C1=Cc2cccc(Cl)c2OC1C(F)(F)F
InChIKey: AZKZZLPMBCGDIM-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): O=C(COc1ccccc1Cl)Nc1nonc1NC(=O)COc1ccccc1Cl
InChIKey: BAONHWDWTCGQNL-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of SENP1 (unknown origin)
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.24, ALogP 3.41, HBA 7, HBD 2, PSA 115.58, QED 0.55
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3C)cc2N2C[C@@H]3C[C@H]2CN3)n1
InChIKey: JBFWLYUTIKICBY-ROUUACIJSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 528.56, ALogP 4.6, HBA 7, HBD 2, PSA 92.27, QED 0.38
Compound (SMILES): CCC(O)/C=C/C=O
InChIKey: JYTUBIHWMKQZRB-ONEGZZNKSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: Inhibition of GAPDH (unknown origin) measured after 1 hr
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 114.14, ALogP 0.51, HBA 2, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): CS(=O)(=O)NC(=O)CSc1nc2sccc2c(=O)n1-c1ccc(C2CC2)c2ccccc12
InChIKey: AEMQDNODGDIGHR-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counting analysis
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 485.61, ALogP 3.65, HBA 8, HBD 1, PSA 98.13, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C=C/C(=O)/C=C/c2ccc(O)cc2)cc1
InChIKey: QQTVLAHXQZBDLN-AZEJXNSASA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human Hep3B cells assessed as inhibition of IL-6 stimulated STAT3 expression by luciferase reporter assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CC(O)(CCCc1ccccn1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LOGHLOZOUICCKI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to N-terminal 6His tagged human HSP90alpha (1 to 223 residues) expressed in Escherichia coli BL21 (DE3) cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 402.49, ALogP 4.17, HBA 4, HBD 2, PSA 73.66, QED 0.65
Compound (SMILES): N#Cc1ccccc1N1CCN(C[C@@H](O)COC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: CTYFJJGDZUXTIC-KAYWLYCHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: IC50 = 10490 nM (pChEMBL 4.980000019073486)
Descriptors: MW 602.68, ALogP 3.67, HBA 7, HBD 2, PSA 105.9, QED 0.33
Compound (SMILES): O=C(NCc1cccnc1)c1ccc2c(c1)n(CC1CC1)c(=O)c1ccnn12
InChIKey: QLFHWZASRJFYBB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.42, ALogP 2.38, HBA 6, HBD 1, PSA 81.29, QED 0.58
Compound (SMILES): CCCCCNc1nc(N)nc(C)c1Cc1cccc(CC(=O)OC)c1
InChIKey: NESHMLZUUOVDJG-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 by reporter cell based assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.47, ALogP 3.28, HBA 6, HBD 2, PSA 90.13, QED 0.53
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[S@@+]1C[C@@H](O)[C@H]1OC(c2cccc(C(F)(F)F)c2)OC[C@H]1O.[Cl-]
InChIKey: UBTCMORWIKSYCF-NJJBDQDQSA-M
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of sucrase in rat small intestinal brush border membrane vesicles using sucrose as substrate incubated for 30 mins by glucose-oxidase method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.44, ALogP -0.44, HBA 7, HBD 5, PSA 119.61, QED 0.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=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](Cc1ccc(O)cc1)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(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: FXXUVLAXMLVPGG-IDEQNZIDSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Agonist activity at mouse GCGR expressed in CHO cells assessed as increase in cAMP accumulation
Measurement: EC50 = 6.14 nM (pChEMBL 8.210000038146973)
Descriptors: MW 4488.99
Compound (SMILES): CN(C)[C@@H](CNC(=O)NC[C@H]1Cc2ccccc21)CC1CCCCC1
InChIKey: CVAGCOURADIXBK-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to D2R (unknown origin) assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.52, ALogP 3.53, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): CN(C)CC1CN(CCc2cccc(C(F)(F)F)c2)CCC1(O)c1cccc(O)c1
InChIKey: NAQNNHXKZLRATI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.49, ALogP 3.72, HBA 4, HBD 2, PSA 46.94, QED 0.74
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccccc3Cl)cc2)nc2cnccc12)C(N)=O
InChIKey: AWGCDSGJLYZCOY-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 441.92, ALogP 5.16, HBA 5, HBD 2, PSA 104.69, QED 0.43
Compound (SMILES): CCNCc1cncc(-c2ccc(-c3c[nH]nc3-c3nc4c(F)cc(F)cc4[nH]3)cc2)c1C
InChIKey: JRTXYQSXQIVTGT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E1 (unknown origin) assessed as inhibition of substrate peptide phosphorylation using eIF4E-binding protein 1 as peptide substrate incubated for 4 hrs in presence of ATP by Lance Ultra HTRF assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 5.38, HBA 4, HBD 3, PSA 82.28, QED 0.33
Compound (SMILES): O=S(=O)(O)CCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: FWVMKQGHJYVDTL-RYUDHWBXSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human IMR-32-ARE-Luc cells by Bright-Glo luciferase assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.36, ALogP 0.41, HBA 7, HBD 2, PSA 134.68, QED 0.59
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccc(C#N)cc4)cc3)ncnc2cc1OCC1CCN(C)CC1
InChIKey: QYVRLNJVUFPVOI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) expressed in Bac-to-Bac baculovirus expression system measured after 2 hrs by ELISA method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.58, ALogP 5.77, HBA 8, HBD 1, PSA 92.53, QED 0.33
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3cc4ncn(-c5c(Cl)cccc5Cl)c(=O)c4cn3)cc2)CC1
InChIKey: QKGRWYPDPHMYJM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human Wee1 (214 to end residues) incubated for 1 hr in presence of tracer 178 by fluorescence based assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 509.4, ALogP 4.5, HBA 7, HBD 1, PSA 83.36, QED 0.44
Compound (SMILES): O=c1cc(Cn2cc(COc3ccc4ccccc4c3)nn2)occ1O
InChIKey: KBGGZTYSCMQVIX-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 349.35, ALogP 2.72, HBA 7, HBD 1, PSA 90.38, QED 0.6
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CCCCC1
InChIKey: KBLYMXAOWXAVKW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor (unknown origin) by Lanthascreen TR-FRET competition binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.61, ALogP 4.97, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc([C@@H](C)NC(=O)c1cscn1)n2[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: LWYRAWVPJLHRPJ-LJCQVHPOSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 633.58, ALogP 7.55, HBA 7, HBD 2, PSA 95.63, QED 0.19
Compound (SMILES): CCC1(C(=O)N[C@H](COC)C(=O)Nc2nnc(Cc3ccc(C#N)cc3)s2)CCCCC1
InChIKey: SGPQALASWWQQSD-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human full length USP21 using Btn-Ahx-PNIRFLD-K(Ubi)-LPQQT-GD-amide as substrate preincubated for 15 to 20 mins followed by substrate addition and measured after 25 mins by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 455.58, ALogP 3.43, HBA 7, HBD 2, PSA 117, QED 0.6
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4cc(O)ccc4F)c3cc21
InChIKey: RGPHRYSAHXAESM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.4, ALogP 3.76, HBA 6, HBD 2, PSA 92.18, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)/C(=N\NC(=O)C(CC(C)C)NC(=O)C(C)c1ccc(CC(C)C)cc1)C(CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: SPRDUHMXZHAPRQ-INXUWUOZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by Ellman's method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 694.96, ALogP 7.53, HBA 6, HBD 2, PSA 92.26, QED 0.16
Compound (SMILES): COc1cc(/C=N/c2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC
InChIKey: CQAHLAHDZYOQDH-FOKLQQMPSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human NTPDase1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 422.46, ALogP 4.69, HBA 8, HBD 0, PSA 83.15, QED 0.33
Compound (SMILES): Cn1cc(-c2nc(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)ncc2F)cn1
InChIKey: DWQIZSJQWNJKBD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant incubated for 30 to 60 mins presence of dithiothreitol by Cheng-Prusoff equation analysis
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 401.35, ALogP 3.05, HBA 7, HBD 1, PSA 89.77, QED 0.68
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)nc1)nn2[C@@H]1CCCN(C(=O)CCl)C1
InChIKey: PDYIVPRSFFISEB-MRXNPFEDSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) in the presence of ATP measured after 40 mins by radiometry analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 463.93, ALogP 3.67, HBA 8, HBD 1, PSA 112.05, QED 0.45
Compound (SMILES): CN(CCC1CCN(C)C(c2ccccc2)C1)Cc1ccccc1
InChIKey: YYSCUEWWTGBLHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from sigma 1 receptor expressed in guinea pig brain membranes assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.5, ALogP 4.59, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/C(=O)c2ccc(-c3ccc(C(C)C(=O)OC)cc3F)cc2)cc1O
InChIKey: GGNYGBZEUSHRAQ-LZYBPNLTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using kynuramine as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 489.59, ALogP 6.21, HBA 5, HBD 1, PSA 66.84, QED 0.21
Compound (SMILES): O=C(O)CCC(NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc([N+](=O)[O-])cc1
InChIKey: TUEDKFNMSFNCII-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 478.3, ALogP 2.57, HBA 5, HBD 3, PSA 138.64, QED 0.35
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C/C=C/C(F)(F)F)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: ZIJYDOFMALQXKA-BJMVGYQFSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Covalent inhibition of CDK4 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 555.61, ALogP 4.8, HBA 9, HBD 1, PSA 96.25, QED 0.33
Compound (SMILES): Cn1cc(-c2ccncc2)c(OCc2ccc(-c3ccc4ccccc4n3)cc2)n1
InChIKey: VLNJIQXOVBWHBL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 392.46, ALogP 5.28, HBA 5, HBD 0, PSA 52.83, QED 0.41
Compound (SMILES): Cc1cc(CNCCO)cc2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)oc12
InChIKey: SZFLERAWEJDTCX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 441.49, ALogP 4.2, HBA 7, HBD 2, PSA 100.54, QED 0.43
Compound (SMILES): CCCCC(NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)Nc1cccc(OC)c1
InChIKey: XGZMITNYALMSHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST-tagged human recombinant G9a (785 to 1210 residues) expressed in baculovirus infected Sf9 cells incubated for 1 hr by AlphaLISA analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.56, ALogP 4.41, HBA 4, HBD 3, PSA 100.29, QED 0.57
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)c3ccccc23)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: PGTRVBHOCFFNRL-HLYHACLTSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR2/TLR1 in human THP-1 cells
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 959.16, ALogP 6.91, HBA 6, HBD 4, PSA 157.02, QED 0.09
Compound (SMILES): c1cc(CNCCCNC2CCCCC2)nc(CNCCCNC2CCCCC2)c1
InChIKey: CULMZZFWZXYOGL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells incubated for 40 mins by competitive binding assay method
Measurement: IC50 = 121.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 415.67, ALogP 3.89, HBA 5, HBD 4, PSA 61.01, QED 0.35
Compound (SMILES): COCCNC(=O)Nc1ccc(-c2cnc(Cl)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: ITTLOVMLDJLFJK-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 luminescent assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.93, ALogP 3.37, HBA 6, HBD 3, PSA 122.31, QED 0.35
Compound (SMILES): N#CCc1cc(CNCCO)cn2nc(-c3cccc(-c4ccc5c(c4)OCCO5)c3C#N)nc12
InChIKey: AJMQWAZRWYKEIS-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 466.5, ALogP 2.85, HBA 9, HBD 2, PSA 128.49, QED 0.4
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]4CCn5cc(nn5)-c5cc(C(=O)O)cc(c5)C5=CN(CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC4=O)NN5)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: ATKUAGKPMXLEFZ-PEEMADJISA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to human TNKS2 ARC4 assessed as dissociation constant
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1610.67
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc(COc3ccc(-c4nc5ccccc5[nH]4)cc3)nn2)cc1
InChIKey: LKXLWAKQSVXRLB-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl glucopyranoside as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by spectrophotometer assay
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 452.52, ALogP 4.6, HBA 6, HBD 2, PSA 97.72, QED 0.36
Compound (SMILES): CC[C@@H](Nc1c(C#N)c(-c2ccc(-c3ccncc3C)cc2)nc2cnccc12)C(N)=O
InChIKey: YZTUAGNGBXUOHF-OAQYLSRUSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of recombinant full length His-tagged PIP4K2A (unknown origin) expressed in sf21 cells assessed as reduction in ADP production preincubated for 20 mins followed by substrate addition and measured after 60 mins using Dic8-PI5P as substrate in presence of 10 uM ATP by ADP-Glo luminescent assay
Measurement: IC50 = 7340 nM (pChEMBL 5.130000114440918)
Descriptors: MW 422.49, ALogP 4.21, HBA 6, HBD 2, PSA 117.58, QED 0.48
Compound (SMILES): O=S1(=O)C=C(C2CC2)c2cc3ncnc(Nc4n[nH]c5ccc(F)cc45)c3cc21
InChIKey: NANPQQMQQLGSSU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Binding affinity to RIPK2 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 407.43, ALogP 3.93, HBA 6, HBD 2, PSA 100.63, QED 0.53
Compound (SMILES): O=C1/C(=C/c2ccc(-c3ccccc3)cc2)NC(=S)N1c1ccccc1
InChIKey: GZCOCKSRYYNFEH-HKWRFOASSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B (1 to 321 residues) expressed in Escherichia coli using pNPP as substrate by spectrophotometer assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.45, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OCc5cccnc5)cc4CC[C@H]3[C@@H]1CC[C@@H]2N1CCCC1
InChIKey: ZHPKSGDPFJUHCN-MASCHLQQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.61, ALogP 5.98, HBA 3, HBD 0, PSA 25.36, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3ccc(C(C)(C)C)cc3)c2C)c1
InChIKey: KRIYUNKTWVXQOC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inhibition of BODIPY FL vindoline binding to recombinant human GST-tagged PXR LBD (111 to 434 residues) expressed in baculovirus infected insect cells incubated for 1 mins under shaking condition followed by 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 394.48, ALogP 4.14, HBA 6, HBD 1, PSA 78.27, QED 0.7
Compound (SMILES): COc1ccc(-n2nc(C(=O)N3CCN4CCC3CC4)c3c2CCOC3)cc1
InChIKey: IOORBTYTULFDSM-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of Glucosylceramide synthase (unknown origin) using C6-ceramide and UDP-glucose as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by UDP-Glo luminometer analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.46, ALogP 1.87, HBA 6, HBD 0, PSA 59.83, QED 0.81
Compound (SMILES): CCCCCCCCCCCC(=O)OC[C@H](CSC[C@@H](N)C(=O)N[C@H](C)CO)OC(=O)CCCCCCCCCCC
InChIKey: HZJFHOLROXOUAS-IDZRBWSNSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at human TLR2 transfected in HEK293 cells
Measurement: EC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 616.95, ALogP 6.84, HBA 8, HBD 3, PSA 127.95, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NC(=N)NCCC[C@@H](C(N)=O)C(=O)N2
InChIKey: GLNFEJZRJMWYCN-SAWFXZLWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin assessed as inhibition constant using Pyr-Arg-Thr-Lys-Arg-AMC as substrate preincubated for 30 mins followed by substrate addition and measured for 40 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1484.77
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccccc1OC
InChIKey: OQNMVLKJQIUUNO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 587.59, ALogP 7.53, HBA 7, HBD 1, PSA 91.68, QED 0.16
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)c1ncncc12
InChIKey: TWPMEMSPAOIKER-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 350.77, ALogP 4.27, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): COC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)nn1
InChIKey: MYJFACADUYAGDP-VOYCPIQVSA-N
Target: PA-I galactophilic lectin (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: Q05097
Assay: Binding affinity to Pseudomonas aeruginosa PAO1 LecA assessed as dissociation constant
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 476.44, ALogP -3.97, HBA 14, HBD 6, PSA 214.95, QED 0.22
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]c(=O)n(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: ZJMJQPNFNSEJNN-SECBINFHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 354.37, ALogP 0.78, HBA 8, HBD 2, PSA 113.73, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: PVCHFDQWRQFBTJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 177.41 nM (pChEMBL 6.75)
Descriptors: MW 635.78, ALogP 3.22, HBA 11, HBD 2, PSA 145.78, QED 0.3
Compound (SMILES): CC[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CCC(=O)C=C12
InChIKey: FCLHZVTXXAVKHH-QAXSQSOOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]AD as substrate incubated for 20 mins in presence of NADPH
Measurement: IC50 = 260.02 nM (pChEMBL 6.579999923706055)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4ccc(Cl)cc4n3)o2)cc1
InChIKey: OPELUULXKNWHIH-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using ATP and yeast RNA as substrate preincubated with enzyme for 20 mins followed by susbtrate addition and measured after 4 hrs by Malachite green ATPase assay
Measurement: IC50 = 21650 nM (pChEMBL 4.670000076293945)
Descriptors: MW 405.88, ALogP 6.86, HBA 3, HBD 1, PSA 63.33, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCO
InChIKey: JHIXEZNTXMFXEK-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Activation of recombinant His-tagged SIRT6 (unknown origin) deacetylase activity expressed in Escherichia coli using H3K9Ac peptide substrate
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 271.44, ALogP 3.8, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): Cc1cccc(-c2cccc3c(C(N)=O)cnn23)c1
InChIKey: ARGABNXFFJRQDC-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 by Isothermal titration calorimetry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 251.29, ALogP 2.41, HBA 3, HBD 1, PSA 60.39, QED 0.76
Compound (SMILES): C/C(=N\OCc1cccc(C(=O)O)c1)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc1
InChIKey: LZHPOAFRJIBDHC-VTNSRFBWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in human Huh-7 cells co-transfected with FXRE-Luc reporter plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 179.1 nM (pChEMBL 6.75)
Descriptors: MW 551.43, ALogP 7.74, HBA 6, HBD 1, PSA 94.15, QED 0.16
Compound (SMILES): COc1cc(CN(CCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)c([N+](=O)[O-])cc1OC
InChIKey: BZWSHSXOCDWWHO-CYZZXXEPSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 bromodomain 1 in human Ramos cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 980.46, ALogP 5.52, HBA 16, HBD 2, PSA 246.86, QED 0.05
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc(/C(C)=N/O)cc3)[nH]c(=O)c2C#N)c1
InChIKey: ZTIZYNYQVBYGRR-UVHMKAGCSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.49, ALogP 3.25, HBA 8, HBD 3, PSA 140.46, QED 0.17
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cccnc2)cc1)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: DPLOYGIYFRQQBR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 442.57, ALogP 4.03, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C(C#N)=C/c5ccccc5)CC4)cn3)nc2n(C2CCCC2)c1=O
InChIKey: MCGRCAVMPSXODJ-XIEYBQDHSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Covalent inhibition of CDK4 (unknown origin) using histone H1 as substrate incubated for 10 mins in presence of [gamma-32P]ATP by radioactivity based kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 602.7, ALogP 4.81, HBA 10, HBD 1, PSA 137.11, QED 0.18
Compound (SMILES): Cc1cc(C)cc(-c2c(C)c(O)c(O)c(C=O)c2COCc2ccccc2)c1
InChIKey: GKIKKOHIDFCYSS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of androgen receptor in human LNCaP cells assessed as inhibition of AR transcription activity by dual-luciferase reporter assays
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 376.45, ALogP 5.22, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCOP(=O)(OCC)C(NC(=O)c1cc(-c2cccc3ccccc23)n(-c2ccccc2F)n1)c1ccc(Cl)cc1
InChIKey: OHPKPSZMBCIEOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX-2 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.01, ALogP 8.18, HBA 6, HBD 1, PSA 82.45, QED 0.17
Compound (SMILES): CN1CCN(CC(O)Cn2c3ccc(Cl)cc3c3cc(Cl)ccc32)CC1
InChIKey: OTBVCMZNJBUSFU-UHFFFAOYSA-N
Target: Plasma membrane ATPase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: P05030
Assay: Inhibition of Saccharomyces cerevisiae H+ ATPase pma1 isoform assessed as ATP hydrolysis incubated for 30 mins by colorimetric method
Measurement: IC50 = 52700 nM (pChEMBL 4.28000020980835)
Descriptors: MW 392.33, ALogP 3.71, HBA 4, HBD 1, PSA 31.64, QED 0.73