lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RFUFFOBOFVCBCU-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant SMYD3 (unknown origin) transfected in human HEK293 cells assessed as reduction in MEKK2 methylation incubated for 24 hrs by cellular mechanistic assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 452.62, ALogP 2.63, HBA 6, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: YHOHLMJREMTBSE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Competitive inhibition of human recombinant full length GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated with enzyme for 10 mins followed by substrate and 25 uM ATP addition measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 426.5, ALogP 5.41, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): N#Cc1c(Sc2nccs2)nc(SCc2cn(Cc3ccccc3)nn2)nc1-c1ccc(Cl)cc1
InChIKey: RUVNQCCAHODAIY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal GST tagged recombinant human DCN1 (58 to 259 residues) expressed in Escherichia coli BL21(DE3) assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 21 residues) protein-protein interaction after 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.1, ALogP 6.21, HBA 10, HBD 0, PSA 93.17, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: VEJDAQRIUIGDEJ-YPAWHYETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.69, ALogP 3.49, HBA 7, HBD 1, PSA 90.48, QED 0.49
Compound (SMILES): NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
InChIKey: NBDHEWVPZVSZLX-GEKCLDMMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from mouse A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 254.25, ALogP -2.35, HBA 7, HBD 4, PSA 134.49, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
InChIKey: RCUZRYJQRFWFIH-RVHYNSKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE in HEK293 cells harboring APP Swedish mutant assessed as reduction in amyloid beta 40 level measured after overnight incubation by sandwich ELISA
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.94, ALogP 3.39, HBA 6, HBD 2, PSA 100.68, QED 0.7
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1OC.N.N.N
InChIKey: UWDCQWLNLFWTHY-FPSSTYRPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 826.81, ALogP 3.09, HBA 13, HBD 6, PSA 286.64, QED 0.03
Compound (SMILES): CC1OC2(CCN(CCc3ccccn3)CC2)CN(c2ccccc2)C1=O
InChIKey: QPMLJPMWNURBDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: XPWCRVGWWKLQCK-UHFFFAOYSA-N
Target: Inositol polyphosphate-5-phosphatase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14642
Assay: Inhibition of recombinant human brain INPP5A expressed in Escherichia coli incubated for 10 mins by malachite green reagent based phosphate assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.05, ALogP 0.1, HBA 6, HBD 6, PSA 200.28, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N(C)CCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: BCZCSNHEMUCEIF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 467.55, ALogP 2.35, HBA 6, HBD 2, PSA 120.92, QED 0.41
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCC(C)CC2)cc1
InChIKey: GIYYXNQHYAZKNE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC(C)(C)CNc1nccc(NCCc2c[nH]cn2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLOIUEMDSWQMDX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 2 nM [3H]UR-PI294 from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 274.37, ALogP 2.31, HBA 5, HBD 3, PSA 78.52, QED 0.75
Compound (SMILES): COc1ccccc1Cc1c(C2CC2)[nH]c2nc(N)nn2c1=O
InChIKey: YTYCWZSSJXJCRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 104.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 311.35, ALogP 1.48, HBA 6, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: CHIUGXJKWXLUME-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 15 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 368.46, ALogP 3.59, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: RLPPSMQBSZBSDK-HAXVUBKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1646.9
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
InChIKey: IKXPWFSYUOHBIK-NVNXTCNLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(I)cc4)sc23)cc(OC)c1OC
InChIKey: KABYUGBXQXKGOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 519.36, ALogP 5.73, HBA 7, HBD 1, PSA 65.5, QED 0.33
Compound (SMILES): CCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: YCRIXZNUPMWPPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: POQQQCAOZAXQHW-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 353.81, ALogP 4.23, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): COc1ccccc1CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: NIUAMIBWLXADAK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 0.04266 nM (pChEMBL 10.369999885559082)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: AXJOWWAHGHUVEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 3681 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.45, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Nc1c(C(=O)/C=C/c2ccccc2)ccc2ccccc12
InChIKey: JWXJEDPSNWOKRG-JLHYYAGUSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 285.8 nM (pChEMBL 6.539999961853027)
Descriptors: MW 273.34, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIKey: BOZDNFZRMHGMOX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 4370 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.45, ALogP 3.07, HBA 6, HBD 3, PSA 100.52, QED 0.26
Compound (SMILES): COC(=O)C1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c[nH]c2ccccc12
InChIKey: ONOKTFYAQLOIIC-COKAFXEQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in HEK293T cells using alpha-KG in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 65380 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.47, ALogP 4.4, HBA 5, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): COc1ccc(C2COc3cccc4c(O)c(C(=O)NCC(=O)O)c(=O)n2c34)cc1
InChIKey: NUYCTCHTHNMBHY-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human HIF-PHD2 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 410.38, ALogP 1.51, HBA 7, HBD 3, PSA 127.09, QED 0.58
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1F)Oc1ccccc1
InChIKey: SODFNTMAYNVTHK-PRSQLNEGSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 0.9, HBA 10, HBD 4, PSA 169.18, QED 0.26
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-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 and measured after 120 mins by Hotspot assay
Measurement: IC50 = 3.031 nM (pChEMBL 8.520000457763672)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Br)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: IJROYSZHAIBSKL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 585.83, ALogP 6.64, HBA 7, HBD 5, PSA 127.45, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2O
InChIKey: QOXHLGKIGZMADX-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.44, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC2CC2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SJMKTUFCBBVFDM-MLMVTELGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: In Vitro V2 Receptor Assay: Agonist activity of compounds on the human V2 receptor (h V2R) was determined in a transcriptional reporter gene assay by transiently transfecting an h V2 receptor expression DNA into HEK-293 (human embryonic kidney 293 cell line) cells in concert with a reporter DNA containing intracellular calcium responsive promoter elements regulating expression of firefly luciferase. See Boss, V., Talpade, D. J., Murphy, T. J. J. Biol. Chem. 1996, May 3; 271(18), 10429-10432 for further guidance on this assay. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 h, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. Desmopressin (dDAVP) was used as an internal control in each experiment.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1043.71
Compound (SMILES): CC(C)(C)n1sc(Cl)cc1=O
InChIKey: XVHZFBOFVTZDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 191.68, ALogP 2.32, HBA 3, HBD 0, PSA 22, QED 0.62
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: VAELRJRCRJHXIF-NFOMZHRRSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C
InChIKey: OWJDUAYEZYLTDF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.36, ALogP 1.89, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: PABFQAMQVZLSPS-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.5, ALogP 2.59, HBA 7, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1C(Cl)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: NQQCRPGVPOOHMH-SBWOFWGBSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.97, ALogP 4.7, HBA 7, HBD 0, PSA 95.97, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-QKCWXENNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from human delta opioid receptor expressed in CHO cell membranes incubated for 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVISARNFWVOCKF-WYWYUZAJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 4166.7
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DBDXRFYGZAEXEW-AATRIKPKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 42.11 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cnc(-c4ccccc4)o3)n2)cc1
InChIKey: CUUWFYZUEUVREV-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: FRXYUSBARUFRNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5HT7 receptor expressed in CHO-K1 cells incubated for 40 mins in presence of serotonin by liquid scintillation counter
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 418.57, ALogP 4.28, HBA 5, HBD 1, PSA 52.23, QED 0.47
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nccc(-c2cn(C)c3ccc(F)cc23)n1
InChIKey: ROFICSLUSOQQIO-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 559.69, ALogP 5.68, HBA 8, HBD 2, PSA 87.55, QED 0.23
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccccc34)C2)c(=O)n2ccccc12
InChIKey: JNZLFUGVQULFHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed in CHO cell membranes measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): CC(=O)N1N=C(c2ccc(C)cc2)CC1c1ccc(OS(N)(=O)=O)cc1
InChIKey: CSXZXOBNKKZQOB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 373.43, ALogP 2.27, HBA 5, HBD 1, PSA 102.06, QED 0.89
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)Nc2ccc3nc4n(c(=O)c3c2)CCc2c-4[nH]c3ccccc23)cc1
InChIKey: MMAYFDARSFNYIY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 25780 nM (pChEMBL 4.590000152587891)
Descriptors: MW 484.54, ALogP 4.1, HBA 6, HBD 2, PSA 113.92, QED 0.37
Compound (SMILES): O=C(c1cc2ccccc2o1)N1CCN(CCOc2cccnc2)CC1
InChIKey: XZGWAEHXRURBSM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 351.41, ALogP 2.66, HBA 5, HBD 0, PSA 58.81, QED 0.71
Compound (SMILES): c1ccc(CN[C@H]2CC[C@]3(CC2)OCCc2ccccc23)cc1
InChIKey: PNRITCOEFRSXMM-TYKWCNGQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.44, ALogP 4.19, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): C[C@@H](CC(=O)NCc1cccc2ccccc12)NC(=O)[C@H](CC(=O)NC(C)(C)C)NC(=O)CCc1ccccc1
InChIKey: NILMOKKCRYNYKK-CUNXSJBXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta 5c (unknown origin) after 1 hr by cell based assay
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 544.7, ALogP 3.77, HBA 4, HBD 4, PSA 116.4, QED 0.28
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(N3Cc4ccccc4C3)ncc2F)C1
InChIKey: GAWIURGBHVMFNQ-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 351.39, ALogP 2.03, HBA 5, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): NC(=O)C1(NC(=O)c2ccc(CNC(=O)c3cnn(-c4ccccc4)c3N)cc2)CC1
InChIKey: BCUVRIUMMZNCNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 = 6180 nM (pChEMBL 5.210000038146973)
Descriptors: MW 418.46, ALogP 1.13, HBA 6, HBD 4, PSA 145.13, QED 0.45
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc23)cc1
InChIKey: XJIDIUAHQQYNEF-UHFFFAOYSA-N
Target: Na(+)/H(+) exchange regulatory cofactor NHE-RF1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14745
Assay: Inhibition of NHERF1 in human Ls174T cells stably transfected with Dox-inducible shRNA for beta-catenin (Ls174Tsh-beta-Cat) assessed as inhibition of cell growth incubated for 72 hrs by absence of doxycycline by MTT assay
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 314.73, ALogP 3.77, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): Cn1ccc2ccc(-c3ccc4c(c3)N(Cc3cccc(C(=O)O)c3)CC4)cc21
InChIKey: ZPLUORLJRHDTLS-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 5.11, HBA 3, HBD 1, PSA 45.47, QED 0.53
Compound (SMILES): O=C(CCc1cccc(OCCCCN2CCc3ccccc3C2)c1)c1ccccc1O
InChIKey: RHBIZKTZGOSQNZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 429.56, ALogP 5.43, HBA 4, HBD 1, PSA 49.77, QED 0.35
Compound (SMILES): CCOC(=O)[C@@H](C)N[P@](=O)(CC/C=C(\C)CO)Oc1ccccc1
InChIKey: YGSLLMNEAQXTQJ-VYBGJCFVSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of butyrophilin 3A1 in human K562 cells assessed as interferon-gamma production pretreated for 60 mins followed by HMBPP-treated Vgamma9Vdelta2 T cells addition and measured after 20 hrs by ELISA
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.37, ALogP 3.13, HBA 5, HBD 2, PSA 84.86, QED 0.38
Compound (SMILES): CC(F)(F)[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(-n5cncn5)cn4)ccc3F)N=C(N)SC[C@H]12
InChIKey: XANIWDNIBGABPW-GQNMWPQZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells transfected with APP695 assessed as reduction in amyloidbeta (1 to 40 residues) incubated for 24 hrs by sandwich ELlSA
Measurement: IC50 = 0.385 nM (pChEMBL 9.40999984741211)
Descriptors: MW 504.5, ALogP 2.38, HBA 10, HBD 2, PSA 133.2, QED 0.54
Compound (SMILES): C#CC(=O)N1CCN(c2ccc([N+](=O)[O-])c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1
InChIKey: XKSPABQUHUIMFS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 1 mM ATP by HTRF assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.46, ALogP 1.93, HBA 6, HBD 2, PSA 128.65, QED 0.26
Compound (SMILES): COC(=O)Nc1ccc(-c2ccc3nc(C(c4nnc(CNS(N)(=O)=O)o4)S(=O)(=O)Cc4ccccc4)sc3c2)cc1
InChIKey: WHRXSLZLOPSMQN-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins in presence of human serum by fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 628.71, ALogP 3.52, HBA 11, HBD 3, PSA 196.47, QED 0.21
Compound (SMILES): CCCC(CCC)(c1ccc(N)c(C)c1)c1ccc(O)c(C)c1
InChIKey: ZXIJQUDVFWUYHK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 311.47, ALogP 5.48, HBA 2, HBD 2, PSA 46.25, QED 0.69
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: RPJSATAUMOQNSS-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged human Bfl-1 (1 to 151 residues), expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled FAM-Bid peptide based fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 511.67, ALogP 4.19, HBA 5, HBD 2, PSA 89.95, QED 0.4
Compound (SMILES): Cc1ccc(C(CC(=O)O)c2ccc3c(c2)nnn3C)cc1CN(C)S(=O)(=O)c1ccccc1
InChIKey: QJFXAWTUFRGEDO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human N-terminal His6-tagged KEAP1 Kelch domain (321 to 609 residues) expressed in baculovirus infected Sf9 insect cells by isothermal titration calorimetry
Measurement: Kd = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.57, ALogP 3.7, HBA 6, HBD 1, PSA 105.39, QED 0.41
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccccn2)s1
InChIKey: DBKIRVFBRJWFKJ-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: P16469
Assay: LOX Enzyme Activity Assay: LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls:0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix:Volume Reagent 1 x plate 2 x plate Final ConcnAssay Buffer  2 ml    3 ml 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM20 mM Amplex Red 10 μl   15 μl 100 μM1000 U/ml HRP 10 μl   15 μl   35 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader:Excitation wavelength: 545 nmEmission wavelength: 585 nmHRP Counter Assay Protocol
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)c(OCCn4ccnc4C)cc3[nH]c2=O)ccc1C#N
InChIKey: IMQHFYKANZVMLZ-HNNXBMFYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 477.95, ALogP 4.82, HBA 7, HBD 2, PSA 104.96, QED 0.38
Compound (SMILES): COc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIKey: DJIVSTFQGOLPFP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2 AChR expressed in CHO cell membranes after 1 to 2 hrs by liquid scintillation spectrometry method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 384.45, ALogP 4.07, HBA 4, HBD 0, PSA 42.01, QED 0.78
Compound (SMILES): CCCCCCCCCCCCc1ccc(NC(=O)C(=O)N2C[C@@H](Oc3ccc(/C=C/S(=O)(=O)OCC)cc3)[C@H](Oc3ccc(CCS(=O)(=O)OCC)cc3)C2)cc1
InChIKey: YOHMTRLWQJMOJM-XXMJABEMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using pNPP as substrate after 30 mins
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 841.1, ALogP 8.07, HBA 10, HBD 1, PSA 154.61, QED 0.05
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
InChIKey: GBCLVAWSOQENHD-HYXAFXHYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): CCC(O)CNc1cc2c3c(cccc3c1)C(=O)N2
InChIKey: DVQNIUTWDCFRDD-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using N-(His)6-LC3B(L123C) as substrate preincubated for 1 hr followed by substrate addition and measured after 30 mins MS-based analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 256.3, ALogP 2.59, HBA 3, HBD 3, PSA 61.36, QED 0.79
Compound (SMILES): Cc1cc(O)cc2oc(=O)c(C(=O)CCN3CCOCC3)cc12.Cl
InChIKey: DRZABVTVNSKFGY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins by horse-radish peroxidase-coupled amplex red reagent-based fluorescence spectrophotometric method
Measurement: IC50 = 35980 nM (pChEMBL 4.440000057220459)
Descriptors: MW 317.34, ALogP 1.71, HBA 6, HBD 1, PSA 79.98, QED 0.68
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCCN(c3ccccn3)CC1)C2
InChIKey: RVMUAKCKCUJBKV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 339.46, ALogP 3.54, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC/C=C/c2ccc(F)cc2)CC1
InChIKey: DJBHHEQBMOYWRH-HNQUOIGGSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 359.87, ALogP 4.87, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1cccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)c1
InChIKey: OHKNHQPNHFCKKF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at TOP1 in human MCF7 cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 426.48, ALogP 4.66, HBA 8, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3cccc(F)c3)c2)cc1
InChIKey: SSIIMVCXNBYHOC-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human full-length N-terminal His-tagged SK2 expressed in baculovirus infected Sf9 insect cells using Sph as substrate measured after 30 mins in presence of [gamma32P]ATP by Cerenkov counting analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 421.51, ALogP 4.94, HBA 4, HBD 1, PSA 41.93, QED 0.53
Compound (SMILES): O=C1C(O)=C(N2CCN(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: YVSSKYRZGDZBSW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using DHO as substrate measured at 4 secs interval for 60 secs by DCIP reduction based indirect assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.82, ALogP 3.31, HBA 5, HBD 1, PSA 60.85, QED 0.88
Compound (SMILES): COc1cc(OC)cc(-c2ccc(Nc3cc(=O)n(O)c(=O)[nH]3)cc2)c1
InChIKey: AXZXBQINGWHDGW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in DNA 3'-end cleavage using HTS2 substrate
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 355.35, ALogP 2.2, HBA 7, HBD 3, PSA 105.58, QED 0.61
Compound (SMILES): O=C(CCc1cn(Cc2ccc(Br)cc2)nn1)Nc1nnc(CCCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIKey: YPDWMQWFDORYCF-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GLS1 expressed in Escherichia coli strain BL21 (DE3)pLysS pre-incubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 666.63, ALogP 5.11, HBA 11, HBD 2, PSA 140.47, QED 0.16
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCO[C@@H]4c5cc(O)ccc5OC[C@H]43)cc2N1
InChIKey: DTLUAUCSESZJOW-ZJSXRUAMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.5, ALogP 3.27, HBA 6, HBD 2, PSA 80.26, QED 0.69
Compound (SMILES): Cc1c(N2CCN(C)[C@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1)CC3
InChIKey: XLKQZRUVEDVWLN-MRXNPFEDSA-N
Target: C-1-tetrahydrofolate synthase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P11586
Assay: Inhibition of recombinant MTHFD1 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 559.09, ALogP 3.47, HBA 7, HBD 1, PSA 103.17, QED 0.49
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2)C[C@H](NCc2ccc(N3CCCC3)cc2)[C@H]1NC(C)=O
InChIKey: LGDZNUPYXZBYCS-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Memphis/1/1971(H3N2))
UniProt: P03471
Assay: Inhibition of influenza A virus (A/Chicken/Hebei/LZF/2014(H5N2)) Neuraminidase N2 in using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 48430 nM (pChEMBL 4.320000171661377)
Descriptors: MW 550.72, ALogP 4.61, HBA 5, HBD 3, PSA 82.7, QED 0.36
Compound (SMILES): Cc1c(N2CCN(Cc3cccc(S(C)(=O)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: JQGGWBFZQGVBFC-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 673.73, ALogP 3.95, HBA 9, HBD 1, PSA 110.64, QED 0.27
Compound (SMILES): O=C(NCc1ncc[nH]1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: LUQXOKVPLPOASN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHI9
Assay: Inhibition of ferroportin in mouse J774 cells assessed as reduction in binding of hepcidin to ferroportin pre-incubated for 15 mins before TMR-hepcidin addition and further incubated for 2 hrs by fluorescence based hepcidin internalization assay
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 381.47, ALogP 2, HBA 6, HBD 4, PSA 111.38, QED 0.35
Compound (SMILES): Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1
InChIKey: FVJCCQFNTLHMBJ-MXNGAVTRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4638.8 nM (pChEMBL 5.329999923706055)
Descriptors: MW 618.51, ALogP 5.72, HBA 5, HBD 3, PSA 133.96, QED 0.26
Compound (SMILES): Cc1ccsc1C1(N(C)C)CCC2(CCN(C(=O)CC(C)C)C2)CC1
InChIKey: JMDXYPSUGVCCHS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 362.58, ALogP 4.65, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C1NC(c2ccsc2)(c2cccc(N3CCOCC3)c2)CC(O)=C1Sc1ccccc1Cl
InChIKey: QGVUOVIRDCXIHC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human recombinant carboxy-terminal His-tagged LDHB by UV endpoint assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCCOCCN)CC2)n1
InChIKey: VYEYNLSRVXXGPW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity to wild-type human partial length SRC (L240 to L536 residues) expressed in bacterial expression system by TR-FRET assay
Measurement: Ki = 0.261 nM (pChEMBL 9.579999923706055)
Descriptors: MW 575.14, ALogP 3.31, HBA 11, HBD 3, PSA 130.76, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H](C(=O)OC)C(C)(C)C)c2cccnc21
InChIKey: YHYNBTBPSJQQAN-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in AtT-20 cells measured every 2 secs for 2 mins by FLIPR assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 359.47, ALogP 3.54, HBA 5, HBD 1, PSA 73.22, QED 0.61
Compound (SMILES): COCCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: ASJKJRLGRZGMDR-GQCTYLIASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 catalytic domain (676 to 1255 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 39.26 nM (pChEMBL 7.409999847412109)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): Cc1[nH]c2nc(N)nn2c(=O)c1Cc1cccc(Cl)c1
InChIKey: DHANRKGLGYXNOD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 289.73, ALogP 1.55, HBA 5, HBD 2, PSA 89.07, QED 0.75
Compound (SMILES): C[C@](O)(Cn1ccc2ccc(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: ZNXLICZXDMCRBT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 405.35, ALogP 4.06, HBA 4, HBD 2, PSA 78.05, QED 0.64
Compound (SMILES): Oc1nc2c(S)ncnc2[nH]1
InChIKey: OIZCDCVIFRRJFF-UHFFFAOYSA-N
Target: UDP-glucuronosyltransferase 1A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64550
Assay: Inhibition of UGT1A in rat hepatocytes preincubated for 2 mins followed by UDPGA addition measured after 45 mins by HPLC analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 168.18, ALogP 0.35, HBA 5, HBD 3, PSA 74.69, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCCCOc1ccc3c(C)c(Br)c(=O)oc3c1)CC2
InChIKey: SVZFJRJPPXMZOB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.43, ALogP 5.49, HBA 6, HBD 0, PSA 61.14, QED 0.28
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C2(CC2)S1(=O)=O
InChIKey: DEBDBRRAVDUWFZ-LJQANCHMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: HTRF Assay: Inhibitor IC50s at purified human autoBACE-2 are determined in a time-resolved endpoint proteolysis assay that measures hydrolysis of the QSY7-EISEVNLDAEFC-Eu-amide FRET peptide substrate (BACE-HTRF assay). BACE-mediated hydrolysis of this peptide results in an increase in relative fluorescence (RFU) at 620 nm after excitation with 320 nm light. Inhibitor compounds, prepared at 3× the desired final concentration in 1×BACE assay buffer (20 mM sodium acetate pH 5.0, 10% glycerol, 0.1% Brij-35) supplemented with 7.5% DMSO are pre-incubated with an equal volume of autoBACE-2 enzyme diluted in 1×BACE assay buffer (final enzyme concentration 1 nM) in black 384-well NUNC plates for 30 minutes at 30° C. The assay is initiated by addition of an equal volume of the QSY7-EISEVNLDAEFC-Eu-amide substrate (200 nM final concentration, Km=8 μM for 4 μM for autoBACE-2) prepared in 1×BACE assay buffer supplemented with 7.5% DMSO and incubated for 90 minutes at 30° C. DMSO is present at 5% final concentration in the assay. Following laser excitation of sample wells at 320 nm, the fluorescence signal at 620 nm is collected for 400 ms following a 50 μs delay on a RUBYstar HTRF plate reader (BMG Labtechnologies). Raw RFU data is normalized to maximum (1.0 nM BACE/DMSO) and minimum (no enzyme/DMSO) RFU values. IC50s are determined by nonlinear regression analysis (sigmoidal dose response, variable slope) of percent inhibition data with minimum and maximum values set to 0 and 100 percent respectively.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 442.48, ALogP 1.68, HBA 7, HBD 2, PSA 141.54, QED 0.74
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(OCCCCNC(=O)c4ccc5scnc5c4)ccc3OC[C@H]21
InChIKey: LYLNGHHEGYQUJV-RCZVLFRGSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from recombinant human D3 receptor expressed in HEK293 cell membranes measured after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 481.62, ALogP 4.43, HBA 7, HBD 1, PSA 72.92, QED 0.46