lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: SDTSNZJWXCVNMT-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of recombinant human N-terminal 6His/flag-tagged BMP1 (121 to 721 residues) expressed in CHO cells using ((5-FAM)-ELIDQYDVQRDDSSDGSLED-K(5,6 TAMRA)-CONH2) as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.47, ALogP 2.49, HBA 6, HBD 4, PSA 149.18, QED 0.12
Compound (SMILES): O=S(=O)(c1cnc2ccc(Cl)nn12)N1CCN(c2ccccc2)CC1
InChIKey: QMGJODLXZLQNSR-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 377.86, ALogP 1.89, HBA 6, HBD 0, PSA 70.81, QED 0.7
Compound (SMILES): [2H]C([2H])(Cc1ccc(OCc2cc(F)ccc2-c2ccccc2)cc1)C(=O)O
InChIKey: XACUVPAYSAXEIP-KLTYLHELSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFAR1 expressed in CHO cells assessed as increase in intracellular calcium level by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.39, ALogP 5.09, HBA 2, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): Cn1c(=O)n(CCN2CCN(c3ccc(OC4CCOCC4)cc3)CC2)c2nc(N)n3nc(-c4ccco4)nc3c21
InChIKey: VJHSRYVQSIZZOS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2A receptor expressed in HEK293 cell membranes after 90 mins radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.63, ALogP 2, HBA 13, HBD 1, PSA 134.11, QED 0.32
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C
InChIKey: YUSHRJINPQIDME-XGQIDOAOSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of African green monkey SOAT1 expressed in CHO cells assessed as reduction in neutral lipid synthesis incubated for 6 hrs using [1-14C]oleic acid by thin-layer chromatography
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 782.06, ALogP 4.12, HBA 8, HBD 2, PSA 152.33, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC1CCCC1)CN(C(=O)c1ccc(OC(F)(F)F)cc1)C(C(=O)OCc1ccccc1)C2
InChIKey: DAHOMGSQPBMGCY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.58, ALogP 6.23, HBA 6, HBD 0, PSA 74.3, QED 0.3
Compound (SMILES): CCC1CCCC(COC(=O)N2CCC(N(C)C3CCN(C)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: WNLCBJQKFPOUQX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 555.19, ALogP 4.29, HBA 6, HBD 0, PSA 73.4, QED 0.5
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cccc(C(N)=O)c3)ccc2N1C(C)=O
InChIKey: LRSBCNAWSPLFLL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.52, ALogP 4.6, HBA 3, HBD 1, PSA 66.64, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c(C)[nH]c2ccc(Cl)cc12
InChIKey: BPBZQAFSUVXFJI-UHFFFAOYSA-N
Target: Kallikrein-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92876
Assay: Inhibition of His-6-tagged human KLK6 R74G/R76Q/N132Q mutant expressed in Escherichia coli DH10 pre-incubated for 30 mins before N-Boc-FSR-AMC substrate addition and measured after 30 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.93, ALogP 4.66, HBA 5, HBD 2, PSA 89.01, QED 0.42
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(F)cc1)n1c(=O)c4ccccc4c(=O)n1-3)CCCC2
InChIKey: YMIZCEJFPBPANM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition measured for 6 mins by Ellman's method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 414.44, ALogP 3.1, HBA 6, HBD 1, PSA 82.91, QED 0.46
Compound (SMILES): c1ccc(COc2cccc3[nH]nc(Nc4cccnc4)c23)cc1
InChIKey: MEORNAXBWGNOSM-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.36, ALogP 4.28, HBA 4, HBD 2, PSA 62.83, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)[C@@H](C)C2)c(C)n1
InChIKey: ANQACEDPVGMTLU-JTQLQIEISA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 414.5, ALogP 2.12, HBA 9, HBD 2, PSA 122.39, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: OKEQJEIRRSCJNT-VDXNIVNJSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to NTS1 receptor (unknown origin)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 742.96, ALogP 0.71, HBA 9, HBD 8, PSA 238.08, QED 0.13
Compound (SMILES): C[C@H](Oc1ccccc1O)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1
InChIKey: FPDXMBGYKQBGQY-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human IMPDH2 using IMP as substrate by spectrophotometric method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 399.41, ALogP 4.48, HBA 6, HBD 2, PSA 108.38, QED 0.51
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccc(F)cc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]21
InChIKey: AEJAASHJMVPJIN-FZOAFFARSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 534.51, ALogP 5.45, HBA 4, HBD 1, PSA 87.15, QED 0.48
Compound (SMILES): O=C(NNC(=O)c1ccccn1)c1ccc(C(F)(F)F)cc1
InChIKey: IJMKHYKUKZQLAS-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 309.25, ALogP 2.18, HBA 3, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): NC(=O)c1ccc(-c2cc(-c3nnn[nH]3)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: HOVKXNHFXOJAHU-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 476.42, ALogP 3.9, HBA 7, HBD 2, PSA 128.26, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1nnn(-c2ccccc2)n1)c1cnc2ccccc2c1
InChIKey: BNHSYHBXYHHEQQ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of C-terminal GFP-fused human ABCG2 expressed in MDCK2 cells preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 secs for 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 392.42, ALogP 4.13, HBA 6, HBD 1, PSA 85.59, QED 0.5
Compound (SMILES): FC(F)(F)Oc1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIKey: KTXZHLBKBFICPX-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of human SMS2 using C6-NBD-ceramide and DMPC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HPLC analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.34, ALogP 5.44, HBA 6, HBD 1, PSA 69.41, QED 0.46
Compound (SMILES): O[C@H]1CC[C@H](n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1
InChIKey: LHHVCDWTAAMQJF-MQMHXKEQSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP--fused eIF2alpha as substrate preincubated for 20 mins followed by substrate and ATP addition measured after 90 mins by TR-FRET assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 428.86, ALogP 3.42, HBA 9, HBD 2, PSA 106.57, QED 0.51
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)Cc1cccc(C(=O)O)c1)NO
InChIKey: WHBVPGFJEUKXSS-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 332.33, ALogP 2.03, HBA 4, HBD 3, PSA 89.87, QED 0.53
Compound (SMILES): CO/N=C1/CN(CC(=O)Nc2cccc(C(=O)O)c2)C(=O)[C@H](Cc2cc(Cl)ccc2OC)CN1
InChIKey: RLODYOOQYYOHKX-MRXNPFEDSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of thermolysin activated recombinant human C-terminal 10-His tagged KLK7 preincubated for 10 mins followed by MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 peptide substrate addition measured after 30 mins by fluorescence analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.93, ALogP 2.24, HBA 6, HBD 3, PSA 129.56, QED 0.49
Compound (SMILES): O=c1[nH]c2c(c(=O)[nH]1)C(c1cc3ccccc3n1Cc1ccccc1)c1c([nH]c(=O)[nH]c1=O)O2
InChIKey: ZIIXSNZCRISCPB-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 61080 nM (pChEMBL 4.210000038146973)
Descriptors: MW 455.43, ALogP 1.73, HBA 6, HBD 4, PSA 145.6, QED 0.32
Compound (SMILES): C=CC(=O)N1C[C@@H]2CN(c3nc(Nc4cnn(C)c4)c4ncn(C(C)C)c4n3)C[C@@H]2C1
InChIKey: VLUFVWDZAMAWPX-GASCZTMLSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.51, ALogP 1.96, HBA 9, HBD 1, PSA 97, QED 0.63
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccsc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: JVEIKJNDHWTKST-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 509.66, ALogP 3.08, HBA 7, HBD 0, PSA 97.61, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)CC[C@H](NC(=O)C(N)Cc3ccccc3)C2=O)c(C)c1
InChIKey: GMWOIXHXLHBKSC-IJHRGXPZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of APN in porcine kidney microsomes using L-leucine-p-nitroanilide as substrate preincubated for 30 mins followed by substrate addition by UV-visible spectrophotometric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.51, ALogP 1.45, HBA 5, HBD 3, PSA 121.6, QED 0.57
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5c(c4)OCO5)cc3)ccc2n1
InChIKey: RZEQSTAYIQIHAS-UHFFFAOYSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP2 using Z-Leu-Arg-AMC as substrate preincubated for 30 min followed by substrate addition measured after 30 mins by spectrofluorimetric method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 456.51, ALogP 3.11, HBA 8, HBD 4, PSA 137.41, QED 0.33
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(C#N)cc3Cl)ccc2F)C=C(CF)OC(N)=N1
InChIKey: IVXNPNJKLCMFDG-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 (43 to 545 residues) expressed in Escherichia coli BL21(DE3) using APP Swedish Lys-Met/Asn-Leu mutant as substrate incubated for 3 hrs by HTRF assay
Measurement: IC50 = 94.9 nM (pChEMBL 7.019999980926514)
Descriptors: MW 417.8, ALogP 3.41, HBA 6, HBD 2, PSA 113.39, QED 0.79
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccc(F)cc3)c2cc1C
InChIKey: CNPPCQSCWBPMNV-UHFFFAOYSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Activation of human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by nucleotide exchange assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 338.43, ALogP 3.25, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5C(F)F)ncc34)nn2C2CCOCC2)C1
InChIKey: TUUKHZUFEJLWFW-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 506.56, ALogP 4.69, HBA 7, HBD 0, PSA 78.07, QED 0.4
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2)CC1
InChIKey: AJXAXQOBZWUUQX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 3363 nM (pChEMBL 5.46999979019165)
Descriptors: MW 486.6, ALogP 4.42, HBA 8, HBD 1, PSA 75, QED 0.43
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1OC
InChIKey: TXTSSGLLPOYFAL-UHFFFAOYSA-N
Target: Prostate-specific antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P07288
Assay: Inhibition of recombinant human semen PSA using Mu-HSSKLQAMC as substrate preincubated for 15 mins followed by substrate addition by fluorescence based assay
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 325.33, ALogP 1.63, HBA 8, HBD 1, PSA 105.15, QED 0.78
Compound (SMILES): CCCCCOc1cc(Cl)cc2[nH]c(C(=O)O)c(CCC(=O)O)c12
InChIKey: LLHSZCBXZSZLLL-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 353.8, ALogP 4.11, HBA 3, HBD 3, PSA 99.62, QED 0.59
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1C1CCN(C2CCCCC2)CC1.Cl.Cl
InChIKey: PXZHQMINCUERLD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity against gamma-secretase in human SK-N-BE(2) cells assessed as reduction in amyloid beta 42 production after 6 hrs by sandwich ELISA
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 403.57, ALogP 5.73, HBA 4, HBD 0, PSA 29.77, QED 0.54
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2ccc(Cl)cc2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: AUGUMRHDSHYMFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins at 1 min interval by Ellman's method
Measurement: IC50 = 32.45 nM (pChEMBL 7.489999771118164)
Descriptors: MW 643.57, ALogP 4.96, HBA 6, HBD 0, PSA 108.9, QED 0.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)N2
InChIKey: ZHYGWCVMUOCJLZ-ZYXKLSSISA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1517.83
Compound (SMILES): CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1NCCCCO
InChIKey: XMIDMHMHZMEFOR-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.6, ALogP 5.57, HBA 5, HBD 4, PSA 99.02, QED 0.27
Compound (SMILES): Cn1c(=O)oc2cc(CC(=O)Nc3ccn(Cc4ccc(F)c(F)c4)n3)ccc21
InChIKey: IIXYZDSTCZPGGD-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 398.37, ALogP 2.84, HBA 6, HBD 1, PSA 82.06, QED 0.56
Compound (SMILES): CC(C)n1c2ccc(Oc3ncccn3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: GCRBQBQLMPBGQC-UHFFFAOYSA-N
Target: Protein delta homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P80370
Assay: Inhibition of DLK (unknown origin) using myelin basic protein as substrate preincubated for 15 mins measured after 30 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.53, ALogP 4.7, HBA 7, HBD 1, PSA 86.86, QED 0.42
Compound (SMILES): N#Cc1ccc(O)c(-c2nc(NCc3cccnc3)c3ccccc3n2)c1
InChIKey: BPTUCHARDQHTEK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant N-terminal GST-tagged human EGFR catalytic domain expressed in Sf9 insect cells using poly-Glu-Tyr (4:1) as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 353.39, ALogP 3.88, HBA 6, HBD 2, PSA 94.72, QED 0.58
Compound (SMILES): C=CCN(C)Cc1ccc(N2CCC(N(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.Cl.Cl
InChIKey: CDCWZHLBOSJPKL-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human C-terminal His6-tagged OSC expressed in Pichia pastoris GS115 using 2,3-oxidosqualene as substrate after 90 mins by 1H NMR method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 448.03, ALogP 4.25, HBA 4, HBD 0, PSA 43.86, QED 0.57
Compound (SMILES): CC(=O)c1c(OCCCN2CCN(c3ccccc3C(F)(F)F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: OVAQETVCMODTPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 488.51, ALogP 4.91, HBA 6, HBD 0, PSA 62.99, QED 0.27
Compound (SMILES): CCCCSC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21
InChIKey: RIIPVJYPTMXVSX-VHSXEESVSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 295.41, ALogP 1.86, HBA 7, HBD 2, PSA 89.85, QED 0.76
Compound (SMILES): O=S(=O)(c1cnc2ccc(Cl)nn12)N1CCN(Cc2ccccc2)CC1
InChIKey: GDWQFKFEIXQTHM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of LPS-induced TNF-alpha production in human PBMC preincubated for 30 mins followed by LPS addition measured after 5 hrs by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.88, ALogP 1.89, HBA 6, HBD 0, PSA 70.81, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(noc2Cc2ccccc2)C1
InChIKey: CQFIQHPMSQHNRN-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of CYP17A1 (unknown origin)
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 255.32, ALogP 3.42, HBA 3, HBD 0, PSA 43.1, QED 0.83
Compound (SMILES): Cc1ccc(Cn2c(N3CCC[C@@H](N)C3)cc(=O)n3nccc23)cc1
InChIKey: GLVVVJACSINNNS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant human DPP9 using H-Gly-Pro-AMC as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.43, ALogP 1.78, HBA 6, HBD 1, PSA 68.56, QED 0.79
Compound (SMILES): O=C(NCCN1CCN(c2ccccn2)CC1)c1ccccn1
InChIKey: IYOXWDFUZFTDBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 311.39, ALogP 1.03, HBA 5, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): COc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3CCC(C)C)c(OC)c1
InChIKey: QAFUDDVHEZOOCU-QAQDUYKDSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected insect Sf9 cells using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5967 nM (pChEMBL 5.21999979019165)
Descriptors: MW 453.59, ALogP 4.32, HBA 9, HBD 3, PSA 112.14, QED 0.44
Compound (SMILES): CC(C)(C)CC(C)(C)c1cc(Cn2ccnc2)c(O)c(Cn2ccnc2)c1
InChIKey: PCIJWPBOCDNTJF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human N-terminal Strep-tagged IDH1 R132C mutant expressed in Escherichia coli BL21(DE3) using alphaKG as substrate preincubated for 30 mins in presence of NADPH followed by substrate addition by LC-MS/MS analysis
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 366.51, ALogP 4.6, HBA 5, HBD 1, PSA 55.87, QED 0.69
Compound (SMILES): COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: VMMRDFLDWHFNOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.66, ALogP 5.43, HBA 7, HBD 1, PSA 63, QED 0.38
Compound (SMILES): C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: QBLSPHPYZUTIDT-RETRBKMKSA-O
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Binding affinity to thrombin cleavable N-terminal 6His tagged and 13C-IVLM labeled human KDM4A tandem TUDOR domain (897 to 1011 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1189.41
Compound (SMILES): CCOc1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)C(C)C)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: XQYGLEQAPKMJSC-SMSORMJASA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 575.75, ALogP 5.39, HBA 5, HBD 3, PSA 106.77, QED 0.28
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCC1CCNCC1
InChIKey: RUPLHSKMNNTYKA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.61, ALogP 4.7, HBA 7, HBD 2, PSA 71.79, QED 0.53
Compound (SMILES): CC(C)(C)NC(=O)c1ccc(-c2cc(-c3nnn[nH]3)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: OGEFVCVRYSMIMQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 532.53, ALogP 5.33, HBA 7, HBD 2, PSA 114.27, QED 0.32
Compound (SMILES): CCC1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: ZERAOIGILUKWOF-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.44, ALogP 4.08, HBA 3, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): O=C(NCCCCOc1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)C1CCCCC1
InChIKey: AEFMRGJSSUNHIN-KARKAFJISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha protein degradation in human MCF7 cells assessed as reduction in ERalpha protein levels incubated for 24 hrs by In-cell western assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 513.72, ALogP 7.51, HBA 3, HBD 2, PSA 58.56, QED 0.34
Compound (SMILES): CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@@H](O)C2)c1
InChIKey: LLAKAURGXWLFGH-AZUAARDMSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 519.68, ALogP 3.55, HBA 9, HBD 2, PSA 98.89, QED 0.35
Compound (SMILES): O=C(Cn1ccc2ccccc21)Nc1cnn(-c2ccccc2)c1
InChIKey: ZHEXNHDYLBTQIK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Mus musculus
UniProt: P28028
Assay: Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant human full length N-terminal His-tagged MEK1 as substrate preincubated for 1 hr followed by substrate addition measured after 25 mins by Nu-page gel-based phosphor screen analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 316.36, ALogP 3.47, HBA 4, HBD 1, PSA 51.85, QED 0.63
Compound (SMILES): O=C(CCCCCCC1CCCCC1)N[C@H]1CNC1=O
InChIKey: NXDKSBMRENGOER-AWEZNQCLSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human NAAA expressed in HEK293 cells preincubated for 10 mins followed by PAMCA substrate addition after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 280.41, ALogP 2.52, HBA 2, HBD 2, PSA 58.2, QED 0.53
Compound (SMILES): CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(C)(C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: JNHZWILVYCPWLC-VXHNHZJMSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1767.12
Compound (SMILES): COc1ccc(OC2CCN(c3nc4[nH]c(=O)[nH]c(=O)c4cc3C)CC2)cn1
InChIKey: VOJFYTFIOUYKMO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M4 expressed in CHO-K1 cells coexpressing Galphaqi5 assessed as increase in acetylcholine-induced IP accumulation incubated for 16 to 20 hrs measured for 3.5 to 4 mins by FLIPR assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.41, ALogP 1.37, HBA 7, HBD 2, PSA 113.2, QED 0.7
Compound (SMILES): Fc1cccc(-n2cnc3c(NCc4ccccc4F)nc(N4CCOCC4)nc32)c1
InChIKey: FIJMFYWTLJEQBB-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.44, ALogP 3.54, HBA 7, HBD 1, PSA 68.1, QED 0.53
Compound (SMILES): CC1=C(CN2CCC(CCCC3CCN(Cc4c(C)n(C)n(-c5ccccc5)c4=O)CC3)CC2)C(=O)N(c2ccccc2)C1C
InChIKey: IZWWWZKJUGNJCT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 609.86, ALogP 6.33, HBA 6, HBD 0, PSA 53.72, QED 0.27
Compound (SMILES): COc1cc2c(cc1-n1cnc3cnc(-c4ccnc5[nH]ccc45)cc31)CNC2
InChIKey: NTRDTMDMDUVYSM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of full-length N-terminal GST-fused human PKC-iota expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.43, ALogP 3.58, HBA 6, HBD 2, PSA 80.65, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: BSMLOLVDLSYQAE-CGNFZMFTSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human LSD1/CoREST preincubated for 5 mins followed by ART-(N,N-dimethyl-K)-QTARKSTGGKAPRKQLA substrate addition measured after 25 mins by fluorescence assay
Measurement: IC50 = 107.3 nM (pChEMBL 6.96999979019165)
Descriptors: MW 2250.72
Compound (SMILES): O=C(c1nccs1)N1CCN(C2CC(=O)N(c3cccc(OCc4ccccc4)c3)C2)CC1
InChIKey: FBNPBWHFNMENEO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of His-tagged human MAGL expressed in Escherichia coli BL21(DE3) assessed as reduction in arachidonic acid production from 2-arachidonoylglycerol pre-incubated for 60 mins by mass spectrometry
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 462.58, ALogP 3.29, HBA 6, HBD 0, PSA 65.98, QED 0.56
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@H]4[C@@H](C2)N(S(=O)(=O)c2ccccc2)CC[C@@]341
InChIKey: CSTWAODTAKMZMG-ACYLXALFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 15 mins followed by orexin A addition by Fura 2-AM dye based fluorescence assay
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 560.67, ALogP 4.26, HBA 6, HBD 0, PSA 89.29, QED 0.42
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(C#Cc3ccccc3)ccc12
InChIKey: UMTGGSUJFBSXQA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.44, ALogP 3.29, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): Cn1nc(C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1OCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: QOLDJATZPOFBRU-PMFFMQSYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 765.72, ALogP 1.36, HBA 13, HBD 6, PSA 184.09, QED 0.14
Compound (SMILES): O=c1oc2ccccc2n1CC(O)c1ccc(F)cc1
InChIKey: GNWKXHTYRVGGJL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 49340 nM (pChEMBL 4.309999942779541)
Descriptors: MW 273.26, ALogP 2.47, HBA 4, HBD 1, PSA 55.37, QED 0.8
Compound (SMILES): CC(C)n1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: RWZRYOLADSIKMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 550.6, ALogP 4.93, HBA 10, HBD 3, PSA 147.67, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: MZDVYDDLVZYLGV-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 residues)/N-terminal GST-fused p85alpha (1 to 724 residues) expressed in baculovirus expression system by ADP Hunter assay
Measurement: Ki = 1.52 nM (pChEMBL 8.819999694824219)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): O=C(c1ccc(O)cc1)c1cc(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c(-c2ccc(O)cc2)c1
InChIKey: QMBNJYWQCVMNRJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 preincubated for 30 mins followed by McaPro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate addition measured by fluorescence assay
Measurement: IC50 = 54180 nM (pChEMBL 4.269999980926514)
Descriptors: MW 474.51, ALogP 6.74, HBA 5, HBD 4, PSA 97.99, QED 0.21
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(=O)N[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: NKGNTYBDRYSLSM-KJJKEXGESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 1915.83
Compound (SMILES): O=C1C(F)CCN1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: CTLHGLZELHMPOK-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.35, ALogP 3, HBA 3, HBD 1, PSA 45.47, QED 0.78
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(N4CCCCC4)c(F)c3)cc2[nH]1)C(C)C
InChIKey: LAOZJXLKWOJSFL-PSVUFWHMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1b Con1 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.383 nM (pChEMBL 9.420000076293945)
Descriptors: MW 933.14, ALogP 8.74, HBA 10, HBD 4, PSA 181.12, QED 0.09
Compound (SMILES): CCc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(OC)cc(OC)c3)cc1)=C2c1ccc(O)cc1
InChIKey: DNQBSWPNWVXVDO-MDZDMXLPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 53.28 nM (pChEMBL 7.269999980926514)
Descriptors: MW 610.73, ALogP 7, HBA 7, HBD 1, PSA 91.29, QED 0.15
Compound (SMILES): O=C(O)c1cc(-c2c[nH]nc2F)ccc1Oc1cccc(-c2ccc(OCCCN3CCOCC3)cc2)c1
InChIKey: UZPKKLQXQXQEBE-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF expressed in Escherichia coli using HPP as substrate preincubated for 20 mins followed by substrate addition measured for 175 secs
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 517.56, ALogP 5.47, HBA 6, HBD 2, PSA 96.91, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3cc(NC(=O)c4cccc(C)c4)ccc3o2)cc1OC
InChIKey: OFPFZLVHDCKBMH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human N-terminal His-tagged COX2 expressed in baculovirus infected Sf21 cells assessed as reduction in prostaglandin production by enzyme immunoassay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 388.42, ALogP 5.07, HBA 5, HBD 1, PSA 73.59, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCNc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZVRXQJVIPWKPHC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-tagged human RORgammat ligand binding domain expressed in human Jurkat cells by native IL17 promoter driven luciferase reporter gene assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 458.36, ALogP 3.76, HBA 4, HBD 2, PSA 69.64, QED 0.69
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)C(C)OC(C)CN3S(C)(=O)=O
InChIKey: KGAJGRJEUWRPJD-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.5, ALogP 3.84, HBA 5, HBD 1, PSA 88.85, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OC2OCCNC2c2ccc3cnccc3c2)cc1F
InChIKey: HHJSDZBCZVKEOD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 505.53, ALogP 3.23, HBA 9, HBD 2, PSA 115.33, QED 0.41
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C)c(-c4ccccc4C)c3c2)cc1
InChIKey: FHCLHVTWAQSXDU-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 478.62, ALogP 6.63, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): CC(C)C[C@@H](C(=O)O)N1C(=O)S/C(=C\c2ccccc2)C1=O
InChIKey: HBYVZFJATUTLJL-VWLVURMCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-labeled Bak-BH3 peptide binding to MCL1 (172 to 371 residues) (unknown origin) by fluorescence polarization competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 319.38, ALogP 3.22, HBA 4, HBD 1, PSA 74.68, QED 0.84
Compound (SMILES): COc1ccc(Cc2nnc(SCC(=O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1
InChIKey: TXOLWFBLTOXWOM-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of human CDC25A using OMFP as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 449.96, ALogP 5.5, HBA 6, HBD 0, PSA 57.01, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(=O)O)cc(-n4cc(-c5ccc(C(F)(F)F)cc5)nn4)c3)s2)CC1
InChIKey: YOQLOYROWFDKOF-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 54700 nM (pChEMBL 4.260000228881836)
Descriptors: MW 663.7, ALogP 5.62, HBA 9, HBD 1, PSA 134.93, QED 0.28
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)N2CCC(c3nccs3)C2)cn1
InChIKey: RMCDBOKHZMWFBB-HWKANZROSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.42, ALogP 2.53, HBA 5, HBD 1, PSA 75.19, QED 0.87
Compound (SMILES): O=C(NNC(=O)c1ncccc1O)c1cccc(C(F)(F)F)c1
InChIKey: KZLROINRZQNKFN-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.25, ALogP 1.88, HBA 4, HBD 3, PSA 91.32, QED 0.74
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CFIJGRZCZVNJQK-RUICNEGMSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1615.94
Compound (SMILES): O=C(Nc1cn2c(-c3ccc(O)cc3)cnc2cn1)c1ccccc1
InChIKey: CLQVXUJMEZCSGU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 330.35, ALogP 3.35, HBA 5, HBD 2, PSA 79.52, QED 0.6
Compound (SMILES): CCN1CCc2ccc(-n3cc(C(=O)N4CCC(F)CC4)c4cc(OC)c(OC)cc4c3=O)cc21
InChIKey: PVYLOQBASUWIBG-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: D4ADR1
Assay: Antagonist activity at rat LPA5 receptor expressed in CHO cells assessed as inhibition of LPA-induced cAMP accumulation after 30 mins by Lance Ultra assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.55, ALogP 3.96, HBA 6, HBD 0, PSA 64.01, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CS)C(=O)NCC(N)=O)C(C)C
InChIKey: QJWQQCINWLOVLQ-MPLVWLHTSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Mus musculus
UniProt: Q9JHR7
Assay: Inhibition of mouse His-tagged IDE (42 to 1019 residues) using fluorophore/quencher-tagged RPPGFSAFK(Dnp)-OH peptide as substrate preincubated for 10 mins followed by substrate addition measured over 5 mins by TR-FRET assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1678.98
Compound (SMILES): CN(Cc1ccccc1OCCCOCC(=O)O)C(=O)c1ccc(-c2ccco2)cc1
InChIKey: CZPNZUOPZYHHNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Activation of human PPARdelta LBD expressed in CHO-K1 cells by beta galactosidase enzyme fragment complement based fluorescence assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 4.09, HBA 5, HBD 1, PSA 89.21, QED 0.47
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@@H]3F)c2)c1
InChIKey: BCBOSJKHVGJHKV-LPHOPBHVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at prolink-tagged TrkA in human U2OS cells assessed as inhibition of beta-NGF-induced receptor phosphorylation by measuring reduction in EA-tagged SH2 protein recruitment preincubated for 30 mins followed by beta-NGF stimulation measured after 2 hrs by PathHunter enzyme complementation assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 479.43, ALogP 3.13, HBA 7, HBD 1, PSA 95.5, QED 0.55
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](O)[C@H]1O
InChIKey: CJOYIJJEWNQLNK-SQIXAUHQSA-N
Target: Tyrosine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0AGJ9
Assay: Inhibition of Escherichia coli BL21(DE3) Tyrosyl-tRNA synthetase assessed as reduction in tRNA aminoacylation preincubated for 10 mins with Escherichia coli tRNA and 14C-labeled tyrosine followed by ATP addition by liquid scintillation counting method
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 508.51, ALogP -1.71, HBA 13, HBD 6, PSA 225.14, QED 0.2