lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CCCN1C(c1ccc(Cl)cc1Cl)c1c(O)ccc2ccccc12
InChIKey: UHVJPNQNOMMGBV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha (unknown origin) using PIP2 as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 386.28, ALogP 5.56, HBA 2, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4cc(C)on4)c4ccccc34)c2cc1OC
InChIKey: UNIUFCSHAQZREL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using biotin substrate incubated for 1 hr by HTRF method
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 471.47, ALogP 5.53, HBA 8, HBD 2, PSA 120.63, QED 0.33
Compound (SMILES): Cn1nnc(/C=C/c2ccc(C3(C)c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)n1
InChIKey: FQDAASKIRVVQSS-LHHJGKSTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha in human MCF7 cells assessed as inhibition of estrogen-induced transcription preincubated overnight followed by estrogen addition measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 441.51, ALogP 4.55, HBA 6, HBD 1, PSA 67.07, QED 0.5
Compound (SMILES): COc1cc(N2CCC(Oc3ccc(N4N=C(C(F)(F)F)[C@@H](C)[C@@H]4CC(=O)O)cc3)CC2)c(Cl)cn1
InChIKey: PMVYJJAQIDSPJX-LIRRHRJNSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 526.94, ALogP 5.01, HBA 7, HBD 1, PSA 87.49, QED 0.54
Compound (SMILES): Fc1ccc(-c2n[nH]c3cc(OC(F)(F)F)cnc23)cc1F
InChIKey: MRHRRDRSFAZUKB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of full length human TRPA1 at a holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 315.2, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): COc1ccc2cc(C(=O)N[C@@H](CCC(=O)NCCC3CCN(Cc4ccccc4)CC3)C(=O)O)ccc2c1
InChIKey: NHVWEFCFXBVOSE-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 531.65, ALogP 4.23, HBA 5, HBD 3, PSA 107.97, QED 0.32
Compound (SMILES): O=C(O)CCn1ncc2ccc(Br)cc21
InChIKey: OIJLOSJDYVTLOO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 269.1, ALogP 2.27, HBA 3, HBD 1, PSA 55.12, QED 0.93
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(/C=C/c4cc(C)cc(C)c4)cc3)ncc2Cl)c1
InChIKey: ZCVWBIWXBYCFRU-CMDGGOBGSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type human EGFR (695 to end residues) using Poly (4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo assay
Measurement: IC50 = 606.5 nM (pChEMBL 6.21999979019165)
Descriptors: MW 496.01, ALogP 7.53, HBA 5, HBD 3, PSA 78.94, QED 0.17
Compound (SMILES): CCS(=O)(=O)Nc1ccc2c(c1)-c1cn(C)c(=O)cc1OCCCCc1cc(Cl)ccc1O2
InChIKey: ZZIGYCDFBKLWSO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 488.99, ALogP 4.97, HBA 6, HBD 1, PSA 86.63, QED 0.56
Compound (SMILES): Cc1sc2ncnc(Nc3c[nH]nc3C(=O)Nc3ccc(CN4CCOCC4)cc3)c2c1C
InChIKey: VXGBFWNTVZKGOT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 3.52 nM (pChEMBL 8.449999809265137)
Descriptors: MW 463.57, ALogP 3.86, HBA 8, HBD 3, PSA 108.06, QED 0.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@](C)(Cc2ccccc2F)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: DOXJJAWAEFPCDE-RUNYETRUSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1824.1
Compound (SMILES): O=C(O)c1ccccc1-c1nnc(Cc2nc3ccccc3[nH]2)o1
InChIKey: RJSFAEOQRXRQAT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.31, ALogP 2.9, HBA 5, HBD 2, PSA 104.9, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)C2.[Br-]
InChIKey: HRBPRLSGSDWCKT-YLFUTEQJSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 6 mins followed by substrate addition measured up to 180 sec by Ellman's method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.43, ALogP 4, HBA 3, HBD 0, PSA 39.41, QED 0.49
Compound (SMILES): CN1CCN(c2cccc3c2CCN(C(=O)/C=C/c2c(-n4cnnn4)ccc(Cl)c2F)[C@@H]3C(=O)Nc2ccc(C(=O)O)cc2)C(=O)C1
InChIKey: WYFCZWSWFGJODV-MIANJLSGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 659.08, ALogP 3.21, HBA 9, HBD 2, PSA 153.86, QED 0.29
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2cc(Cl)c(NCC34CCCN3CCC4)cc2F)s1
InChIKey: RNQZZJGFWUFCFM-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 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 444.99, ALogP 4.09, HBA 6, HBD 2, PSA 74.33, QED 0.7
Compound (SMILES): CO[C@@H]1CCN(Cc2cc([C@]3(C)CCSC(N)=N3)c(F)cc2F)C1
InChIKey: FSKVGYAMIKBJFU-PXAZEXFGSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 355.45, ALogP 2.85, HBA 5, HBD 1, PSA 50.85, QED 0.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)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: LQONRMWHMIFESD-DSUVSHDVSA-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 > 100 nM (pChEMBL 7)
Descriptors: MW 985.2, ALogP -4.23, HBA 14, HBD 13, PSA 415.18, QED 0.03
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3ccc(CO)cc3)c2c1N
InChIKey: BAUYVHSGIRSCFD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 443.62, ALogP 5.07, HBA 7, HBD 2, PSA 95.09, QED 0.39
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3cc(C(F)(F)F)ccc32)c1
InChIKey: QHEFMLSTXVFBKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 321.3, ALogP 3.67, HBA 4, HBD 1, PSA 50.94, QED 0.78
Compound (SMILES): COc1ccc(OCC2c3ccc(N4CCCCC4)cc3CCN2C(=O)c2cccc(Cl)c2)cc1
InChIKey: FIDFOKXGSVPIKA-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 491.03, ALogP 6.16, HBA 4, HBD 0, PSA 42.01, QED 0.41
Compound (SMILES): O=C(c1cnc(-c2ccccc2)o1)N1CCCN(C(=O)c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)C1
InChIKey: NLGJRHVDRTYBRO-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 520.42, ALogP 6.38, HBA 4, HBD 0, PSA 66.65, QED 0.31
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC[C@H]3Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)nn1
InChIKey: ATZTZRROXVCITC-GKVSMKOHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human HepG2 cells assessed as inhibition of dexamethasone-induced tyrosine amino transferase activity preincubated for 30 mins followed by dexamethasone addition measured after 20 hrs
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 589.58, ALogP 3.23, HBA 9, HBD 0, PSA 115.87, QED 0.26
Compound (SMILES): CC(C)c1ccc2oc(=S)n(Cc3ccccc3)c2c1
InChIKey: WDRALTNFGXDBHR-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity using 4-HPP as substrate preincubated for 15 mins followed by substrate addition measured after 360 secs
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 283.4, ALogP 5.14, HBA 3, HBD 0, PSA 18.07, QED 0.62
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(Cl)c(Oc3cnc4ccccc4c3)c(Cl)c2)ccc1Br
InChIKey: GBJDFEHJNKBPBF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-Hinge-LBD expressed in HEK293T cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.25, ALogP 7.21, HBA 4, HBD 1, PSA 68.29, QED 0.29
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MNJLKDBAVMOOKB-IHZBLBIESA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 850.78, ALogP 2.47, HBA 7, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): C/C(=C\Cc1c(O)cc(O)c2c1C[C@@H](C)OC2=O)CC/C=C(\C)CC[C@H](O)C(C)(C)O
InChIKey: CBQSQQCAFNEQFL-YDIHSEQDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 432.56, ALogP 4.33, HBA 6, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@H]3N)nc21
InChIKey: JPJBCKSRGYPABG-CVEARBPZSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 using YRRAAVPPSPSLSRHSSPHQS(p)EDEEE as substrate in presence of [gamma-33P]ATP after 40 mins by scintillation counter method
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.93, ALogP 4.49, HBA 7, HBD 3, PSA 93.68, QED 0.58
Compound (SMILES): CN(C)C(=O)c1ccc2c(c1)OC[C@H](N1CCc3c(nn(Cc4ccccc4)c3Cl)C1=O)C(=O)N2C
InChIKey: JIVJIBQHKAOPLX-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propyl)amino)-3-oxopropyl)-5,5-difluoro-7,9-dimethyl-5H-dipyrrolo[1,2-c:2',1'-f]-[1,3,2]diazaborinin-4-ium-5-uide binding to human N-terminal GST/His-tagged RIPK1 (1 to 375 residues) expressed in baculovirus expression system by TR-FRET assay
Measurement: Ki = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 507.98, ALogP 2.71, HBA 6, HBD 0, PSA 87.98, QED 0.54
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1F)NC1=C(C(=O)O)CCCC1
InChIKey: QNOWSKHLFSQCLS-WUXMJOGZSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.33, ALogP 2.76, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn(CCN2CCOCC2)c2ccccc12
InChIKey: AYLVXKWWEPHVOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.56, ALogP 3.67, HBA 4, HBD 1, PSA 46.5, QED 0.82
Compound (SMILES): O=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: OCJNALOVLBONTF-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 417.92, ALogP 3.91, HBA 6, HBD 2, PSA 88.16, QED 0.74
Compound (SMILES): CCN(CCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccc(N(C)C)cc1
InChIKey: RESWMTFMCXVNAJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 462.62, ALogP 5.48, HBA 6, HBD 1, PSA 53.01, QED 0.26
Compound (SMILES): CC(C)Oc1ccc(CNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BQCVMQHIKNMFPX-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 325.45, ALogP 4.7, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1[nH]c2cc(Cl)ccc2c1Sc1cccc(C(=O)O)n1
InChIKey: GIUFQDJZWQOOHD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using bisP-nitrophenyl phosphate as substrate measured after 30 mins
Measurement: IC50 = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.79, ALogP 4.37, HBA 3, HBD 2, PSA 65.98, QED 0.75
Compound (SMILES): O=c1ccc2c(N3CCN(CCCCOc4ccn5nccc5c4)CC3)ccc(O)c2o1
InChIKey: FSLWZIRTOUAUNP-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.5, ALogP 3.13, HBA 8, HBD 1, PSA 83.45, QED 0.35
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C3CCCO3)n(C3CCCNC3)c2n1
InChIKey: NPHICJWCOYEVRI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 383.28, ALogP 3.22, HBA 5, HBD 2, PSA 82.17, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCC(N(C)C)CC2)c2ccc(C#N)cc2)cc1
InChIKey: HDPFTBLUAWOTAX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 440.57, ALogP 2.61, HBA 5, HBD 0, PSA 84.72, QED 0.69
Compound (SMILES): Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12
InChIKey: RATQMQSQVVIPRC-FQEVSTJZSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 624.74, ALogP 5.6, HBA 10, HBD 2, PSA 115.58, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(Cl)cc2)cc1F
InChIKey: ZGEDFOKWHGXOGG-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 514.43, ALogP 5.21, HBA 6, HBD 2, PSA 80.32, QED 0.45
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIKey: YIJUCTLFMWFJCS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 437.44, ALogP 4.01, HBA 4, HBD 2, PSA 94.19, QED 0.65
Compound (SMILES): COC1CCC(C(=O)NCC2NCCc3ccccc32)CC1
InChIKey: DBKWIYMYHXTNRR-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 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.42, ALogP 2.19, HBA 3, HBD 2, PSA 50.36, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NO)cc1NC(C)c1ccc(Cl)cc1
InChIKey: UKSKZMCGXBVRLQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in Escherichia coli BL21(DE3) using fluor de Lys(R) as substrate after 90 mins by fluorimetric analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 320.78, ALogP 3.64, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(C(C)C4CC(=O)N(c5cccc(C(F)(F)F)c5)C4)c3)nc2n(CCC)c1=O
InChIKey: YJQDIPDVOUFVTA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 557.58, ALogP 4.2, HBA 8, HBD 1, PSA 110.81, QED 0.35
Compound (SMILES): C=CC(=O)Nc1ccc(CCn2c(=O)c(-c3cc(OC)cc(OC)c3Cl)cc3cnc(NC(CO)CO)nc32)cc1
InChIKey: CNQNKVBGHVLNCI-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 580.04, ALogP 3.26, HBA 10, HBD 4, PSA 147.83, QED 0.19
Compound (SMILES): CCOC1CCCN1c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: UXBJXOYOPUSJBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 in presence of ATP by ELISA based spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.52, ALogP 5.41, HBA 7, HBD 2, PSA 91.85, QED 0.32
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)N4CCCC4)ccc1c23
InChIKey: HTONIJRZZRKKQF-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 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 330.41, ALogP 2.6, HBA 3, HBD 0, PSA 57.69, QED 0.87
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCCC2CCOC2)cc1F
InChIKey: FNDAXQFHRLFJSB-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 419.93, ALogP 3.97, HBA 6, HBD 2, PSA 80.32, QED 0.63
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3cccnc3n2)c1
InChIKey: PSEVAJQEEUSDQJ-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 = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.43, ALogP 4.46, HBA 7, HBD 1, PSA 78.39, QED 0.52
Compound (SMILES): COc1ccc(SCc2cnc(SCc3c(F)cc(S(=O)(=O)/N=C/N(C)C)cc3F)n2-c2ccc(F)cc2)cc1OC
InChIKey: JGXLBGBDXORHDN-ATZGPIRCSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP level after 40 mins by mass spectrometric method
Measurement: EC50 = 16630 nM (pChEMBL 4.78000020980835)
Descriptors: MW 636.74, ALogP 6.17, HBA 8, HBD 0, PSA 86.02, QED 0.1
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCC(C)C)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: LBIUKUPBYZDWBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 430.54, ALogP 5.33, HBA 6, HBD 1, PSA 66.38, QED 0.46
Compound (SMILES): CCn1nc(-c2cccc3ccncc23)cc1-c1ccc(N)nn1
InChIKey: YAEFYOXNEFOBQP-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 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 316.37, ALogP 3.16, HBA 6, HBD 1, PSA 82.51, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2c2ccc(F)cc2)cc1
InChIKey: UHACPNZILKCXOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.47, ALogP 2.67, HBA 5, HBD 3, PSA 120.93, QED 0.54
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nn1-c1nc(C(=O)O)cs1
InChIKey: HHADQEDCHXEGBT-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 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 313.38, ALogP 3.82, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): CNc1cccc(-c2n[nH]c(NCc3c(F)cccc3Cl)n2)c1
InChIKey: ISPQNYIDKVVKFT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human N-terminal His-tagged p38alpha expressed in Escherichia coli BL21 DE3 using Ser/Thr-15 peptide as substrate after 60 mins by Z'-LYTE assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 331.78, ALogP 3.92, HBA 4, HBD 3, PSA 65.63, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: BQCNBMZYCKJLND-QHCPKHFHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.65, ALogP 4.61, HBA 6, HBD 3, PSA 120.33, QED 0.23
Compound (SMILES): COc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(/C=C/C(=O)O)cc2)cc1
InChIKey: JAWCHRNRHSJRGG-YIXHJXPBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells harboring TK-ERE-Luc assessed as reduction in estradiol-induced transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.47, ALogP 6.17, HBA 5, HBD 2, PSA 75.99, QED 0.37
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: KKRSBZBQNMFHRN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.88, ALogP 4.97, HBA 2, HBD 2, PSA 66.4, QED 0.74
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccccn4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2N(C)C)CC[C@]314.O=S(=O)(O)O.O=S(=O)(O)O
InChIKey: AIQCKSWTTFIFBJ-XVGUITFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by micro-beta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 630.77, ALogP 3.24, HBA 8, HBD 1, PSA 112.51, QED 0.4
Compound (SMILES): CCOc1cc(CN2CC3(CC(N4CCC(CC)(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: SKQRLFRQQOYFLV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 539.65, ALogP 5.16, HBA 7, HBD 1, PSA 83.83, QED 0.47
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)CCNC/C=C\C[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: LCUIXXDDIRJQCZ-CASFSUPTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1520.81
Compound (SMILES): O=C(O)C(CC(=O)C1(S)Cc2ccccc2C1)Cc1ccc(-c2ccccc2)cc1
InChIKey: NDMMJXINFMVUMI-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 416.54, ALogP 5.02, HBA 3, HBD 2, PSA 54.37, QED 0.53
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1
InChIKey: OHSPVJFJVRIKGA-DVUMAKGASA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) after 1 to 2 hrs by ADP-FP assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 406.42, ALogP 2.78, HBA 6, HBD 2, PSA 107.17, QED 0.64
Compound (SMILES): NCCNC(=O)/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1
InChIKey: YSZVPNDGHMIVQD-SMUZHKEXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of human ERalpha in human MCF-7 cells after 24 hrs by in-cell Western immunoassay method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 428.58, ALogP 4.74, HBA 3, HBD 3, PSA 75.35, QED 0.58
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H](C[Se][Se]C[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)Cc2ccccc2)cc1
InChIKey: DQLMPACNTUYQMO-KYJUHHDHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 pretreated for 15 mins prior to testing measured for 10 to 100 secs by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 734.7
Compound (SMILES): CCS(=O)(=O)c1ccc(Cn2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: YXHUHTUHWNTZIH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at DP2 receptor in human isolated eosinophils assessed as inhibition of DK-PGD2-induced shape change preincubated for 5 mins followed by DK-PGD2 addition measured after 5 mins by flow cytometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.45, ALogP 2.81, HBA 5, HBD 1, PSA 89.26, QED 0.72
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc(O)cc1C(F)(F)F
InChIKey: QTDUAWZTPWINIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 266.22, ALogP 3.29, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): Fc1ccc(C(OCCN2CCC(Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: CVOHBVKHQQWXSG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-hydroxytryptamine reuptake in human SERT expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 421.53, ALogP 6.03, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1ccccc1NC(=S)NCCN1CCCCC1.Cl
InChIKey: AHKUQQAPYPVESP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 293.44, ALogP 2.47, HBA 3, HBD 2, PSA 36.53, QED 0.82
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: BIZOILFPHZPSFU-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 334.42, ALogP 5.2, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(C(CC)(CC)c3ccc(OCCC(O)(CC)CC)c(C)c3)n2CC)cc1
InChIKey: RQLWNHMABMTKCR-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation after 96 hrs by NBT assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 548.77, ALogP 7.89, HBA 5, HBD 2, PSA 72.72, QED 0.2
Compound (SMILES): COc1ccc(F)cc1[C@@H]1C[C@H]1CNCc1ccccc1F.Cl
InChIKey: HBURBXRFRDQTNK-NQQJLSKUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 303.35, ALogP 3.87, HBA 2, HBD 1, PSA 21.26, QED 0.87
Compound (SMILES): CCCCCCCCCCNc1ccnc(NCCN(C)C)n1
InChIKey: ZUMMABQMAJHRGO-UHFFFAOYSA-N
Target: Dynamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50570
Assay: Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated for 30 mins followed by Tfn-A594 addition for 8 mins by DAPI staining based HTS assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 321.51, ALogP 4, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc(C(F)(F)F)c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: VGMVBTHBALXSJL-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 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 624.65, ALogP 6.79, HBA 3, HBD 4, PSA 82.26, QED 0.15
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@]2(c3ccc(Cl)c(Cc4ccc(O[C@H]5CCOC5)cc4)c3)OC[C@](OC(F)F)(O2)[C@H]1O
InChIKey: PPJUFJBHZWDNET-LKNJQJTNSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as decrease in uptake of [14C]AMG after 120 mins by TopCount method
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.91, ALogP 2.33, HBA 8, HBD 3, PSA 106.84, QED 0.52
Compound (SMILES): CC(C)C[C@@H]1C[C@H](C)[C@@]2(C(=O)Nc3ccc(F)cc32)N1C(=O)c1cn(Cc2ccccc2)cn1
InChIKey: CFOBSDBTRZXUQZ-CLQOQPCJSA-N
Target: U5 small nuclear ribonucleoprotein 200 kDa helicase (SINGLE PROTEIN), Homo sapiens
UniProt: O75643
Assay: Inhibition of full length recombinant human N-terminal His-tagged BRR2 RNA dependent ATPase activity expressed in baculovirus infected Sf9 cells using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 460.55, ALogP 4.81, HBA 4, HBD 1, PSA 67.23, QED 0.59
Compound (SMILES): O=C(O)c1cccc(Cc2c(-c3ccccc3)nn3cc(F)ccc23)n1
InChIKey: UCAKUQXGKYVQPX-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 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 347.35, ALogP 3.82, HBA 4, HBD 1, PSA 67.49, QED 0.61
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)O)cc2)n2nc(SCc3ccccc3)nc2n1
InChIKey: UZFFEJGTXKONPJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 (157 to 852 residues) expressed in Escherichia coli BL21(DE3) using H3K4me2 as substrate preincubated for 1 hr followed by substrate addition by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.46, ALogP 4.17, HBA 7, HBD 2, PSA 92.41, QED 0.48
Compound (SMILES): CCNC(=O)[C@H](NC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1)C(C)C
InChIKey: TVJXLZLTHMMQDP-HHHXNRCGSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of fluorescein isothiocyanate labeled geldanamycin binding to recombinant Hsp90alpha (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 564.68, ALogP 4.27, HBA 8, HBD 4, PSA 137.16, QED 0.29
Compound (SMILES): CCCCCCCCCC(=O)NC1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: XONNLZIDTYGONR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 473.68, ALogP 4.76, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Oc3ccccn3)CCO4)cc2)cc1
InChIKey: DEYQONOAYIGYQY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 516.64, ALogP 5.27, HBA 6, HBD 1, PSA 81.12, QED 0.39
Compound (SMILES): Fc1ccc(Cl)cc1-c1cc(Nc2ccnc3cn[nH]c23)ccn1
InChIKey: HOLSCRKUHSHXQY-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 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 339.76, ALogP 4.56, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=O)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H]1CS
InChIKey: DLTLQEFHJJGGMW-AXJWHHPRSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 804.97, ALogP 0.09, HBA 9, HBD 10, PSA 265.17, QED 0.05
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21
InChIKey: BJAFKWYYDZWFMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential yielding 20 to 50% inactivation measured after 3 to 5 mins by patchXpress electrophysiology assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 509.49, ALogP 4.73, HBA 7, HBD 1, PSA 103.43, QED 0.35
Compound (SMILES): CNc1cc(C2(C(=O)Nc3cc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: HYBKSBSWQUNZMA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 503.91, ALogP 5.42, HBA 5, HBD 3, PSA 96.01, QED 0.42
Compound (SMILES): CC1N(C)c2ccc(Cl)cc2S(=O)(=O)N1C
InChIKey: KKDTTWULFNGREK-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 = 18706.82 nM (pChEMBL 4.730000019073486)
Descriptors: MW 260.75, ALogP 1.76, HBA 3, HBD 0, PSA 40.62, QED 0.71
Compound (SMILES): CC(C)[C@@H](C)C(=O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WPXCCXWOLJFEND-VIEGYKDUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 412.66, ALogP 6.73, HBA 2, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): Cc1cc(OCCCn2ccc3ccc(OCc4ccc(C(=O)O)cc4)cc32)cc(C)c1Cl
InChIKey: XVLWTNHMSONXMO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of 6-carboxyfluorescein succinimidyl ester fluorescence tagged-Bid BH3 peptide (79 to 99 residues) binding to Mcl-1 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.96, ALogP 6.66, HBA 4, HBD 1, PSA 60.69, QED 0.28
Compound (SMILES): C(=C/c1ccc(-c2ccccc2)cc1)\CNCc1ccc2c(c1)OCCC2.Cl
InChIKey: BDTOVCUHKXYPOP-CVDVRWGVSA-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 355.48, ALogP 5.48, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(CC2CCNCC2)CC4)cn1
InChIKey: ATPXBZVWLPYKSS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 449.56, ALogP 0.96, HBA 10, HBD 2, PSA 109.73, QED 0.6
Compound (SMILES): Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1
InChIKey: HKTBYUWLRDZAJK-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 340.39, ALogP 1.63, HBA 7, HBD 3, PSA 114.93, QED 0.77
Compound (SMILES): Cc1cc(C#N)ccc1-c1cc(N)cc2ncnn12
InChIKey: DAEJAOGCSBFGTO-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 249.28, ALogP 2.16, HBA 5, HBD 1, PSA 80, QED 0.72
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)[C@H]1C[C@@H](C(=O)O)C1)[C@H]2C(=O)Nc1cc(F)c2c(c1)CCC2(C)C
InChIKey: YVDLNPCTVICUIF-VBURHUQHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.55, ALogP 3.63, HBA 5, HBD 2, PSA 108.83, QED 0.66
Compound (SMILES): COc1ccc2c(c1)c(CN1CCNCC1)cn2S(=O)(=O)c1ccc(F)cc1.CS(=O)(=O)O.CS(=O)(=O)O
InChIKey: JRSOATLLRULBNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 403.48, ALogP 2.43, HBA 6, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCC(Cc4ccccc4)CC3)cc2N1
InChIKey: YUSRYUVUQZAREX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 420.6, ALogP 5.47, HBA 3, HBD 1, PSA 41.57, QED 0.52
Compound (SMILES): COc1ccccc1CN(C)CCCCNC(=O)COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1
InChIKey: BYDSMVJNVVOYDO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 576.65, ALogP 4.6, HBA 9, HBD 2, PSA 119.7, QED 0.21
Compound (SMILES): COc1cccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(C#N)c3n2)N4)c1
InChIKey: VITPQBKTOKJUOO-RVZKJJCTSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 607.67, ALogP 3.74, HBA 11, HBD 2, PSA 137.48, QED 0.33