lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCOc1ccc2cc(-c3ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)NS(C)(=O)=O)cc3)oc2c1
InChIKey: RWSZVURWCAWPFK-JOCHJYFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 532.62, ALogP 1.97, HBA 8, HBD 4, PSA 150.21, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1CC[C@H](C(=O)Nc2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)cnc2F)C1
InChIKey: ZZFIQKPNOYYXIV-HNNXBMFYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP-1 expressed in Escherichia coli BL21 (DE3) using sheared DNA as substrate in presence of biotinylated NAD after 1 hr by ELISA
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.5, ALogP 2.47, HBA 7, HBD 2, PSA 126.39, QED 0.55
Compound (SMILES): Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCOCC3)n2)c1C
InChIKey: MICMQCMDAMMACU-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 0.5 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 491.6, ALogP 4.05, HBA 9, HBD 4, PSA 132.98, QED 0.39
Compound (SMILES): CCCOc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1
InChIKey: FAOZAPMIPNMBQT-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.47, ALogP 3.56, HBA 7, HBD 0, PSA 91.15, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(C#Cc3cccc(Cl)c3)ccc2-c2nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: YRVLPOYVCHODSI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of recombinant human mPGES-1 expressed in CHO cells assessed as reduction in PGE2 formation using PGH2 a substrate preincubated for 10 mins followed by substrate addition measured after 1 min
Measurement: IC50 = 39.16 nM (pChEMBL 7.409999847412109)
Descriptors: MW 463.34, ALogP 7.22, HBA 2, HBD 1, PSA 37.91, QED 0.3
Compound (SMILES): COc1ccc(-n2nc3c4ccc(Br)cc4[nH]cc-3c2=O)cc1
InChIKey: CAJJWNTVLDPILI-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Positive allosteric modulation of rat recombinant GABAA alpha6beta3alpha6-gamma2beta3 receptor expressed in Xenopus laevis oocytes assessed as increase in GABA-induced current amplitude at -80 mV holding potential under more potent phase in presence of GABA EC1 to 1.5 by two-electrode voltage-clamp assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2[nH]1
InChIKey: GZBULYAKSCNNPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 371.42, ALogP 3.09, HBA 6, HBD 2, PSA 93.31, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1
InChIKey: JTIFCACVBIMKLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) using fluoresceinated peptide as substrate after 3 hrs by caliper assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.37, ALogP 2.17, HBA 5, HBD 3, PSA 101.52, QED 0.6
Compound (SMILES): CC(C)Oc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O
InChIKey: YLJNGHKLWZPDSX-LBPRGKRZSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of N-terminal His6-tagged human full length IRAK4 preincubated for 20 mins followed by biotinylated-AGAGRDKYKTLRQIR substrate addition in presence of ATP measured after 60 mins by DELFIA method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 343.38, ALogP 1.78, HBA 5, HBD 2, PSA 103.54, QED 0.83
Compound (SMILES): CCc1nc2ccc(C3CCN(CC(=O)NC4CC4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: GSHANZSQZQPMDO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 1614 nM (pChEMBL 5.789999961853027)
Descriptors: MW 532.69, ALogP 5.39, HBA 7, HBD 1, PSA 65.77, QED 0.33
Compound (SMILES): CCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIKey: BTQUHADOYYYHBU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.63, ALogP 5.31, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C(C)O)C(=O)C1(C)C
InChIKey: LNYXAHOQVJSZRC-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) using PIP2:PS as substrate after 3 hrs by ADP-Glo assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 490.49, ALogP 3.02, HBA 7, HBD 2, PSA 117.06, QED 0.58
Compound (SMILES): Nc1ccc(-c2c[nH]c3ncc(-c4ccc(O)cc4)cc23)cc1
InChIKey: FKVVLDSZZBRLMW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.18, HBA 3, HBD 3, PSA 74.93, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C)c3)ncc2Cl)c1
InChIKey: DVGVIEURKHLUGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 550.04, ALogP 6.21, HBA 7, HBD 3, PSA 122.31, QED 0.21
Compound (SMILES): C[N+](C)(C)CCc1cccc(O)c1.O=C[O-]
InChIKey: ITXDQFVXFTUZPE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M1 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 180.27, ALogP 1.64, HBA 1, HBD 1, PSA 20.23, QED 0.7
Compound (SMILES): Fc1cccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)c1
InChIKey: SWEWNTBDYBQOCW-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 387.46, ALogP 4.91, HBA 5, HBD 2, PSA 54.77, QED 0.52
Compound (SMILES): N#CC1(c2ccc(OC(F)(F)F)cc2)CCN(c2ccc(-c3nc(CO)no3)nn2)CC1
InChIKey: MQQWXOHKWONINM-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Displacement of (5-(6-(10H-spiro(1-benzofuran-3,30-pyrrolidin)-10-yl)pyridazin-3-yl)-1,2,4-oxadiazol-3-yl)[3H2]methanol from SCD1 in human liver microsomes after 120 mins TopCount liquid scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.39, ALogP 2.98, HBA 9, HBD 1, PSA 121.19, QED 0.63
Compound (SMILES): CCC(CC)Nc1ccc(Cl)c2nc(Nc3c(C)cc(Cl)cc3OC)n(C)c12
InChIKey: REPZWOXTWUORLO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes after 1.5 hrs by liquid scintillation counting method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 421.37, ALogP 6.54, HBA 5, HBD 2, PSA 51.11, QED 0.45
Compound (SMILES): CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: UUPVEIPMBAVNBK-ATNAJCNCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells at -80 mV holding potential by manual-patch-clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 553.41, ALogP 2.74, HBA 9, HBD 2, PSA 113.35, QED 0.5
Compound (SMILES): COC(=O)NCCc1cccc2ncc(OC)cc12
InChIKey: WIWFKMKFIMZVSR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in HEK or CHO cell membranes after 120 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 260.29, ALogP 2.14, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CNc1ncc2c(n1)N(C1CCN(C(=O)/C=C/CN(C)C)CC1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: NMFMLTFZEUDACF-VOTSOKGWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 578.5, ALogP 3.9, HBA 8, HBD 1, PSA 103.37, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2-c2ccncc2)cc1
InChIKey: HYSTZAIQWMFUFP-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 6230 nM (pChEMBL 5.210000038146973)
Descriptors: MW 517.59, ALogP 3.99, HBA 8, HBD 2, PSA 141.06, QED 0.33
Compound (SMILES): CCC(O)CNc1nc(N)nc2ccn(Cc3ccccn3)c12
InChIKey: USUFOOWQOGFDRN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.38, ALogP 1.64, HBA 7, HBD 3, PSA 101.88, QED 0.64
Compound (SMILES): CC(OC(=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1)C(F)(F)F
InChIKey: RNHNUMSCHBXUOY-XXDPSDNCSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by fluorescence based assay
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 383.35, ALogP 3.74, HBA 4, HBD 0, PSA 47.36, QED 0.76
Compound (SMILES): C/C=C(\C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O)c1C
InChIKey: YQOARHMNLCWEPG-DFTUVXBYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of GLUT1 in human A431 cells assessed as reduction in 2-[1,2-3H]deoxy-D-glucose uptake measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 577.72, ALogP 3.28, HBA 10, HBD 5, PSA 150.96, QED 0.17
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: ZBPQDEQSQUZYHD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues) expressed in sf21 insect cells SPR analysis
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 547.58, ALogP 5.07, HBA 6, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCS(=O)(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: ATKRVTITMZGBBL-NQIIRXRSSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 467.59, ALogP 3.39, HBA 5, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2cccc(Cl)c2)cc1CS
InChIKey: YMPMKXVEBUZIOE-UHFFFAOYSA-N
Target: 5' exonuclease Apollo (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H816
Assay: Inhibition of human DCLRE1B
Measurement: IC50 = 268000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 278.76, ALogP 4.14, HBA 2, HBD 2, PSA 37.3, QED 0.83
Compound (SMILES): Cc1csc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)n1
InChIKey: VXAMYAIYGLBSKL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 50% inactivated human Nav1.5alpha expressed in HEK293 cells at holding potential of -60 mV incubated for 5 mins measured at 10 secs interval by PatchXpress electrophysiology assay
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 444.99, ALogP 4.09, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cn[nH]c1
InChIKey: NSWIXDKIQHYGRE-VIFPVBQESA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 407.83, ALogP 2.18, HBA 9, HBD 3, PSA 151.19, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: SATBSZJRSPTMOX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.55, ALogP 3.36, HBA 9, HBD 2, PSA 137.64, QED 0.44
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCc1ccncc1)[C@H]1CCCc3cccnc31)C2
InChIKey: ALNLTEGQXKHFSE-IZLXSDGUSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.65, ALogP 4.44, HBA 5, HBD 2, PSA 53.08, QED 0.44
Compound (SMILES): COCCNCc1cc([C@]2(C)CCSC(N)=N2)c(F)cc1F
InChIKey: MWGLFDPAWCGVCN-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing wild type APP695 assessed as reduction in soluble APPbeta level after 18 hrs by ELISA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 329.42, ALogP 2.37, HBA 5, HBD 2, PSA 59.64, QED 0.79
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GJZYSYVYSQPWKN-CSRLDJSBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 976.19, ALogP -2.25, HBA 13, HBD 10, PSA 353.28, QED 0.07
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@H]1O
InChIKey: QHRWVXZCSCFZGP-QDEZUTFSSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 449.88, ALogP 0.77, HBA 11, HBD 3, PSA 131.62, QED 0.39
Compound (SMILES): CC(C)(C)NC[C@@H](O)COc1ccccc1-c1ccccc1
InChIKey: DBHPVKNFKBKJCE-MRXNPFEDSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells after 2 hrs by TopCount microscintillation counting method
Measurement: Kd = 0.03548 nM (pChEMBL 10.449999809265137)
Descriptors: MW 299.41, ALogP 3.48, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CC(C)(C)NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: SPAYNHKSYSEQSJ-UHFFFAOYSA-N
Target: DEP domain-containing mTOR-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TB45
Assay: Inhibition of DEPTOR in human RPMI8226 cells assessed as increase in mTOR kinase activity by measuring induction of p70 phosphorylation incubated for 6 hrs by Western blot analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 288.01, ALogP 4.12, HBA 2, HBD 1, PSA 24.39, QED 0.72
Compound (SMILES): Cc1ccccc1COc1ccccc1-c1nc2cccnc2o1
InChIKey: IWDAAYPMURJDQJ-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of purified SMS2 (unknown origin) pre-incubated for 5 mins followed by DMPC and C6-NBD-ceramide addition and measured after 30 mins by HPLC method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 316.36, ALogP 4.78, HBA 4, HBD 0, PSA 48.15, QED 0.54
Compound (SMILES): O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: IZEVPYCUBXFANG-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 558.26, ALogP 5.74, HBA 4, HBD 0, PSA 57.92, QED 0.32
Compound (SMILES): C/C(N)=N\C(=N/S(=O)(=O)c1ccc(Br)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: FWWQASVOENYRCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 558.89, ALogP 5.03, HBA 3, HBD 1, PSA 100.48, QED 0.36
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccccc1
InChIKey: AVYVHIKSFXVDBG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 incubated for 40 min in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 221.3, ALogP 2.84, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
InChIKey: ZHTTYHJAFCQYBD-XHPANXIASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 838.77, ALogP 2.24, HBA 7, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CCc1nc(N)cc(C)c1-c1cccc2c(C)c(CCOC)[nH]c12
InChIKey: KOYIGSYUNXGRHK-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of recombinant human renin using 5-FAM/QXL 520 as substrate pretreated for 30 mins followed by substrate addition measured at 1 min interval for 15 mins by FRET assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 323.44, ALogP 4.18, HBA 3, HBD 2, PSA 63.93, QED 0.74
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc(=O)c(O)c[nH]2)cc1
InChIKey: VFBBMTCLBQBUGK-ZZXKWVIFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 29220 nM (pChEMBL 4.53000020980835)
Descriptors: MW 256.3, ALogP 2.32, HBA 3, HBD 2, PSA 56.33, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: NRDMBIXJSQRGSD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 59060 nM (pChEMBL 4.230000019073486)
Descriptors: MW 576.54, ALogP 3.44, HBA 11, HBD 1, PSA 186.86, QED 0.09
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CC[C@H](O)CC2)cc1F
InChIKey: RVDMLRAYMNKJCP-XYPYZODXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 419.93, ALogP 3.7, HBA 6, HBD 3, PSA 91.32, QED 0.66
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: HYJNPVZBTBGMAV-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.37, ALogP 4.81, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CN(C/C=C/C=C/c1ccc(-c2ccccc2)cc1)CC1=COC2C=CC=CC12.Cl
InChIKey: WSGHGJMGEBVLLJ-RUACYTINSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.52, ALogP 5.88, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2[nH]1
InChIKey: XRIVHXPJBXAZDT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes by radioligand binding assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 433.51, ALogP 2.86, HBA 7, HBD 2, PSA 86.1, QED 0.44
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2cccc(F)c2)cc1F
InChIKey: OLOOMIKZFUNYRS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 497.98, ALogP 4.7, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1F.Cl
InChIKey: RHAMEZDVJRVYGW-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.4, ALogP 4.46, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): COC(=O)CC[C@H]1NC(=O)c2cc(Oc3cc(Cl)cc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: PLQNVYYPWVWDQS-HSZRJFAPSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Antagonist activity at human NOD2 expressed in HEK-Blue cells assessed as inhibition of MDP-stimulated cell activation preincubated for 3 hrs followed by MDP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 595.05, ALogP 4.36, HBA 8, HBD 3, PSA 135.3, QED 0.28
Compound (SMILES): CC1CCCCC1C(=O)NCC1NCCc2ccccc21
InChIKey: NBBTXHLMGYJUJQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.82, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CC(NCc1nccn1C)c1cccc(O)c1
InChIKey: IJTZJUYZQSNGMO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 231.3, ALogP 1.98, HBA 4, HBD 2, PSA 50.08, QED 0.85
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC(O)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: SKQMAXUNPDACBV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 573.58, ALogP 3, HBA 9, HBD 2, PSA 131.04, QED 0.32
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NCCO)nc32)cc1
InChIKey: KJUOOYPUSVYCGK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using 5-FAM-KKKKEEIYFFF-NH2 as substrate preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.02, ALogP 3.9, HBA 9, HBD 3, PSA 127.6, QED 0.24
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nc1
InChIKey: VPBREHAJJRZKLN-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 444.56, ALogP 2.7, HBA 7, HBD 0, PSA 75.21, QED 0.72
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]1C[C@@H](OCC2CCCCC2)CN1.Cl
InChIKey: KLKCUKNYRHNOHV-YGRUNEGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of Fc-fused BACE1 (1 to 460 residues) (unknown origin) expressed in HEK293 cells using mcaFRET peptide as substrate after 20 hrs by fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 410.51, ALogP 2.7, HBA 4, HBD 3, PSA 70.59, QED 0.62
Compound (SMILES): COc1ccccc1/C=C/C(=O)NC(=S)Nc1ccc(S(=O)(=O)N(CCO)c2ccccc2)cc1
InChIKey: OKJNSIXPKPPYHK-LFIBNONCSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 511.63, ALogP 3.41, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CC1(C)CON(Cc2ccc(N3C(=O)c4cccnc4C3=O)cc2Cl)C1=O
InChIKey: DWSBQXXZSKUIOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4-BD1 (49 to 170 residues) expressed in Escherichia coli BL21(DE3) using N-C:SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K(biotin) as substrate preincubated for 15 mins followed by substrate addition measured after 5 mins by AlphaScreen assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.81, ALogP 2.84, HBA 5, HBD 0, PSA 79.81, QED 0.76
Compound (SMILES): CCCN1CCN(c2ccc(O)c3[nH]c(=O)ccc23)CC1
InChIKey: RKJGOTQLYDWXJL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human D1R expressed in HEK293T cell membranes
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 287.36, ALogP 1.77, HBA 4, HBD 2, PSA 59.57, QED 0.9
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCC2CCCCO2)cc1F
InChIKey: NHSFBZYDYMUCPM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 405.9, ALogP 3.72, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(OC)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: OGAQYXIGOIOSIB-BGVYSJOJSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 487.51, ALogP 4.43, HBA 7, HBD 3, PSA 118.23, QED 0.19
Compound (SMILES): C=CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21
InChIKey: AUOWRXKIKRJCHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 1, PSA 73.1, QED 0.84
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(NC1CCCC1)CCC3
InChIKey: WDUQGEOKYLJZMH-UHFFFAOYSA-N
Target: Retinoblastoma-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: P06400
Assay: Inhibition of retinoblastoma protein phosphorylation in human MDA-MB-231 cells after 16 hrs by Hoechst 33342 staining based fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 4.08, HBA 1, HBD 2, PSA 27.82, QED 0.83
Compound (SMILES): CC(=O)Nc1cccc(Nc2nc(-c3ccccc3)nc3ncccc23)c1
InChIKey: HLNOEIZQSMYUEH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 355.4, ALogP 4.39, HBA 5, HBD 2, PSA 79.8, QED 0.57
Compound (SMILES): CCn1nc(-c2nccc3ccccc23)cc1-c1cccnn1
InChIKey: KNOMLKVSFHACRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 301.35, ALogP 3.58, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2cn(nn2)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)O
InChIKey: JGUGXIKVXQITCF-NQDQSAFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at EYFP-fused human MC4R expressed in HEK293 cells after 16 to 20 hrs by CRE-driven reporter assay
Measurement: EC50 = 112.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1035.21
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cccnc1
InChIKey: DWFRTLFRWSCYFL-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 424.55, ALogP 3.79, HBA 4, HBD 1, PSA 48.47, QED 0.65
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)cc2)c1
InChIKey: UKLFJWKRYNOIGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 580.69, ALogP 7.35, HBA 7, HBD 3, PSA 100.94, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MUGUFZQUZLPAPP-CTXPUWHKSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measured every min for 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 2218.72
Compound (SMILES): COc1ccc(B(O)O)c(NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)nc2)c1
InChIKey: DUHPSCWTWCJXFR-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 cells using PNPB as substrate after 5 mins by spectrophotometric method
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 432.16
Compound (SMILES): N#C/N=C(/NCc1ccccc1F)NCC12CC3CC(CC(C3)C1)C2
InChIKey: GUBHCMXIVBXZSM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.45, ALogP 3.56, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2ncnc(Nc3cccc(C(F)(F)F)c3)c2c1
InChIKey: JBOWGDDXNMVXGT-HXUWFJFHSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) measured after 40 mins by Kinase Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.53, ALogP 5.88, HBA 6, HBD 3, PSA 105.24, QED 0.39
Compound (SMILES): CCC(O)c1cc2nc(N3C[C@@H](C)O[C@@H](C)C3)nc(N3CCOCC3)c2s1
InChIKey: WXVVFGUIATWAOJ-NNQSOWQGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full length recombinant human N-terminal His-tagged PI3K p110alpha/p85alpha expressed in baculovirus using PIP2 as substrate after 1 hr by kinase-glo luminescence assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.53, ALogP 2.58, HBA 8, HBD 1, PSA 70.95, QED 0.86
Compound (SMILES): C=CCN(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: WYHGFVAUNXACPY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.41, ALogP 3.65, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)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)NC(CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: NJERWVQVLOTVON-LGYGTEASSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]-PYY from human Y2R expressed in CHO cell membranes after 60 mins by liquid scintillation method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1838.24
Compound (SMILES): C=CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: GSYHQGDRZFDPGP-PXDATVDWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 417.55, ALogP 4.57, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): FC(F)(F)Oc1ccc2cccnc2c1N1CCCN(Cc2csc(-c3ccccc3)n2)CC1
InChIKey: QHLXDXSZNBWXSA-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]CXCL12 from human CXCR7 expressed in CHO-K1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 484.55, ALogP 5.97, HBA 6, HBD 0, PSA 41.49, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1
InChIKey: CNJFJOJOMZLMDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 370.77, ALogP 2.54, HBA 5, HBD 3, PSA 144.43, QED 0.56
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Nc2ccc3cc[nH]c(=O)c3c2)cc1
InChIKey: SGMOXFPDJMEPRG-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 325.35, ALogP 2.2, HBA 4, HBD 2, PSA 102.82, QED 0.77
Compound (SMILES): Cc1nc(N(C)C(=O)Cc2ccc(-c3cccc(F)c3)cc2)sc1S(N)(=O)=O
InChIKey: LOIGRGFOMRMZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human Carbonic anhydrase 2 assessed as reduction in CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 419.5, ALogP 3.11, HBA 5, HBD 1, PSA 93.36, QED 0.69
Compound (SMILES): COc1cccnc1C#Cc1cc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ccc1C
InChIKey: NZXKMWCBFAKAAT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated poly-Glu-Tyr as substrate preincubated for 30 mins followed by substrate addition in presence of ATP by TR-FRET assay
Measurement: IC50 = 158.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 522.57, ALogP 4.82, HBA 5, HBD 1, PSA 57.7, QED 0.49
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)cc4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: PHTNPGCZALDYLD-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of human recombinant His-tagged FGFR4 cytoplasmic domain (781 to 1338 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 658.56, ALogP 5.74, HBA 8, HBD 1, PSA 103.37, QED 0.29
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1Br
InChIKey: SQGRDKSRFFUBBU-GOSISDBHSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 509.4, ALogP 3.29, HBA 8, HBD 1, PSA 76.05, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1ccc(C(F)(F)F)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(Br)c1
InChIKey: DGTALGHHHYIQLW-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 635.55, ALogP 6.54, HBA 3, HBD 4, PSA 82.26, QED 0.19
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3ccccc23)n1
InChIKey: ZYVJHYVQBJMNQG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 329.36, ALogP 3.69, HBA 4, HBD 1, PSA 67.49, QED 0.62
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5cc(Br)ccc5OC(F)(F)F)CC4)cc3)c12
InChIKey: QFUIFWFJYBTUKA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 35.75 nM (pChEMBL 7.449999809265137)
Descriptors: MW 574.36, ALogP 5.83, HBA 5, HBD 4, PSA 122.13, QED 0.22
Compound (SMILES): Cc1cccc(-c2cc(Nc3nn(C)cc3Cl)nc3[nH]cc(C#N)c23)n1
InChIKey: UAVJSXMOVRPUER-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.81, ALogP 3.94, HBA 6, HBD 2, PSA 95.21, QED 0.57
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn[nH]c34)ccn2)c1
InChIKey: HRCGVNUAOAEEHK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 319.34, ALogP 4.21, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): CO[C@@H]1CC/C=C/c2cccc(c2)COC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](Cc2cccc(O)c2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C
InChIKey: FLZFOCXCNGEIHF-HEPDUKFXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of full length recombinant human N-terminal His8-tagged Cyclophilin A (1 to 169 residues) expressed in Escherichia coli BL21(DE3) using Suc-Ala-Ala-Pro-Phe-para-nitroanilide as substrate after 5 mins by spectrophotometric method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 634.77, ALogP 3.26, HBA 8, HBD 4, PSA 146.3, QED 0.38
Compound (SMILES): CN1CNS(=O)(=O)c2cc(Oc3ccccc3)ccc21
InChIKey: ZFVITKPIGVTYEY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 7620.79 nM (pChEMBL 5.119999885559082)
Descriptors: MW 290.34, ALogP 2.16, HBA 4, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(NC(=S)NCc2cccc(F)c2)cc1
InChIKey: QDGAIJLWNSWLIL-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.48, ALogP 4.15, HBA 3, HBD 4, PSA 79.18, QED 0.39
Compound (SMILES): C(=C/c1ccc(-c2ccccc2)cc1)\CNCc1ccc2c(c1)CCO2.Cl
InChIKey: NTJWIHBMLSOXSG-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 5.09, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): Cc1c(N2CC[C@](C)(O)[C@@H]2C)ccc(C#N)c1F
InChIKey: OAXYYUPBCKQHBM-HZMBPMFUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Agonist activity at androgen receptor (unknown origin) expressed in African green monkey COS7 cells after 24 hrs by MMTV-promoter driven luciferase reporter gene assay
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 248.3, ALogP 2.36, HBA 3, HBD 1, PSA 47.26, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(F)c(O)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: XVJRJCHFAPOINJ-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 354.16, ALogP 4.54, HBA 3, HBD 2, PSA 62.46, QED 0.73
Compound (SMILES): N#Cc1c[nH]c2nccc(-c3ccccc3Cl)c12
InChIKey: KONHITYNWAGQQI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues) expressed in baculovirus using fluorescein-LRRKtide as substrate after 2 hrs by TR-FRET assay
Measurement: IC50 = 7531 nM (pChEMBL 5.119999885559082)
Descriptors: MW 253.69, ALogP 3.75, HBA 2, HBD 1, PSA 52.47, QED 0.72