lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#CCSc1nc(Sc2nc[nH]n2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIKey: CEFLGOUAAOWJSF-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.51, ALogP 3.04, HBA 10, HBD 1, PSA 118.83, QED 0.24
Compound (SMILES): O=C(Cc1ccncc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: ADXRHXZIAQWYPA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 402.5, ALogP 3.08, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): COCc1nc2c(Cl)cccn2c1Cc1ccc2c(c1)COc1cc(F)ccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: ZIUZEZVWWPZBBQ-MFKUBSTISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma in human MKN45 cells assessed as induction of cell aggregation incubated for 5 days by Hoechst 33342 staining based IN cell analyzer method
Measurement: EC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 532.96, ALogP 5.41, HBA 7, HBD 1, PSA 94.65, QED 0.33
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccn2)s1)C(=O)O
InChIKey: JMCWYUHSKMIRKD-DIMJTDRSSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at C3a receptor in human MDM cells assessed as induction of intracellular calcium release measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.55, ALogP 2.77, HBA 5, HBD 5, PSA 141.19, QED 0.18
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCC1
InChIKey: FOBOXOHWDKQRAH-QFIPXVFZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at alpha4beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.67, ALogP 2.06, HBA 5, HBD 5, PSA 108.28, QED 0.22
Compound (SMILES): Nc1c(C(=O)NCCc2ccc(N3CCNCC3)c(Cl)c2)sc2ncc(Cl)cc12
InChIKey: ZEJSVTIBPWBEHA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 450.4, ALogP 3.57, HBA 6, HBD 3, PSA 83.28, QED 0.55
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: NSHWMFUZUABTHF-ROPHLPQBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.69, ALogP 5.64, HBA 4, HBD 4, PSA 95.83, QED 0.19
Compound (SMILES): Cn1nc(C2=C(c3cn(CCCn4ccnc4)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: HLQHDGIQQJCIND-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant human N-terminal GST-fused IDH1 R132C mutant expressed in Escherichia coli using alpha-ketoglutarate as substrate preincubated for 15 mins followed by substrate addition
Measurement: IC50 = 386.1 nM (pChEMBL 6.409999847412109)
Descriptors: MW 451.49, ALogP 2.78, HBA 8, HBD 1, PSA 99.63, QED 0.4
Compound (SMILES): C[C@@H](Oc1cc(-c2ccn(CCN(C)C)c(=O)c2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIKey: NFAGZVGAXFNBPX-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK L1196M mutant (1058 to 1620 residues) expressed in baculovirus expression system using Srctide as substrate incubated with enzyme and substrate for 5 mins followed by ATP addition followed by further incubation for 30 mins by HTRF assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 465.36, ALogP 4.64, HBA 6, HBD 1, PSA 73.38, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: ORYFWXRBBYQBBO-FARJESCNSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1619.85
Compound (SMILES): CC(=O)NCCN(CC1CCCCC1)C(=O)c1nn(C)c2c1COc1ccc(Cl)cc1-2
InChIKey: BIPJSWDGVJGWPM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR transfected in human HEK293T cells o-expressing pGL3/hBSEP/luc incubated for 24 hrs by Steady-Glo reagent based luciferase reporter gene assay
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 444.96, ALogP 3.79, HBA 5, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): COc1cccc(-c2csc(N3N=C(c4ccccc4)CC3c3ccccc3O)n2)c1
InChIKey: KAKHSJXVXRUANP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 427.53, ALogP 5.88, HBA 6, HBD 1, PSA 57.95, QED 0.43
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCC(OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c3nc4ccccc4s3)CC2)c(C)c1.O=C(O)C(F)(F)F
InChIKey: HJAOBTNORKAMNI-WMXJXTQLSA-N
Target: Serine protease hepsin (SINGLE PROTEIN), Homo sapiens
UniProt: P05981
Assay: Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417) expressed in mouse myeloma cells using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 713.93, ALogP 4.15, HBA 9, HBD 5, PSA 196.67, QED 0.07
Compound (SMILES): CCNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O
InChIKey: CCRMXUXRFLBUQY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin)
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 394.41, ALogP 2.95, HBA 6, HBD 4, PSA 122.03, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: YQZYDIMIBHSMER-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 444.52, ALogP 3.18, HBA 7, HBD 1, PSA 107.67, QED 0.52
Compound (SMILES): CC(C)(C)NC(=O)N1CC(Cn2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)C1
InChIKey: VKTHNGMMHIFEOQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of His-tagged/GST-tagged LCK (unknown origin) incubated for 1 hr by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 534.02, ALogP 4.13, HBA 6, HBD 3, PSA 125.01, QED 0.36
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)c1ccccc1OC(=O)N(C)C
InChIKey: KBHTVDUGVJPAID-FQLPYIGMSA-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 853.84, ALogP 3.14, HBA 13, HBD 6, PSA 297.72, QED 0.03
Compound (SMILES): CC(C)CNC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCSCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: DFOJFCIRONXXGF-VKDVJWJTSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: In Vitro V1b Receptor Assay: To determine selectivity, compounds were tested in luciferase-based transcriptional reporter gene assays expressing the human V1b receptor (hV1bR). Agonist activity of compounds on the hV1bR was determined in a transcriptional reporter gene assay in a Flp-In¿ 293 cell line (HEK-flpin) stably transfected to express the hV1bR. These cells are transiently transfected with an NFAT responsive elements-luciferase (NFAT-Luc) reporter. Cells were exposed to serial dilutions of compounds diluted 10-fold per dose for 5 hours, followed by lysis of cells, determination of luciferase activity, and determination of compound efficacies and EC50 values through non-linear regression. AVP was used as an internal control in each experiment.
Measurement: EC50 = 45790 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1039.7
Compound (SMILES): N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccco1
InChIKey: LZBOBIXSMDCUFY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human A2AR expressed in CHO cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 360.4, ALogP 3.64, HBA 7, HBD 1, PSA 116.7, QED 0.54
Compound (SMILES): COc1nc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: GODRNGSVIZIHOY-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.8, ALogP 3.63, HBA 5, HBD 2, PSA 90.8, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)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](CO)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: XMYXVLTZZSGVJP-XMYMXUETSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 3784.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(Cl)cc2)C[C@H](NCc2ccc(SC)cc2)[C@H]1NC(C)=O
InChIKey: XCPPLRDDORXNCN-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus (A/Anhui/1/2005(H5N1)) Neuraminidase N1 H274Y mutant 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 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.16, ALogP 5.25, HBA 5, HBD 3, PSA 79.46, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(C)=O)[C@H](C)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: RSJXDEAMGGTCOH-JQJHLDHWSA-N
Target: Frizzled-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP38
Assay: Binding affinity to recombinant human Frizzled-1 (Gln73 to His253 residues)/human IgG1 chimeric protein expressed in mouse NS0 cells by SPR assay
Measurement: Kd = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 3294.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WVZOVKXSKLJEMQ-YBDGFBTASA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 3742.24
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)OCOP(=O)(O)O
InChIKey: WRCWXUQRSGZPNQ-BAGYTPMASA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 772.65, ALogP 1.3, HBA 12, HBD 8, PSA 317.87, QED 0.02
Compound (SMILES): Fc1ccc(COc2cccc(-c3cn(C4CN5CCC4CC5)nn3)c2)cc1
InChIKey: KBCGDBMDBJDDGG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [3H]MLA from human alpha7 nAChR transfected in human SH-SY5Y cell membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 378.45, ALogP 3.93, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cn1
InChIKey: UGDNJOZZYFGNIL-VMTBQTDASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by NADPH cofactor addition and measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 12.5 nM (pChEMBL 7.9029998779296875)
Descriptors: MW 468.48, ALogP 5.63, HBA 5, HBD 2, PSA 90.13, QED 0.51
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)cc2)CC1
InChIKey: XIZUPZJXAGWJEG-IYARVYRRSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 478.51, ALogP 7.66, HBA 2, HBD 2, PSA 65.98, QED 0.31
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)N3c4ccccc4CCc4ccccc43)n(-c3ccccc3)n2)cc1C
InChIKey: ZFGJKGPMONGQDN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 7 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.76, ALogP 7.6, HBA 5, HBD 1, PSA 67.23, QED 0.21
Compound (SMILES): Cc1c(C(=O)N2CCN3CC(F)(F)C[C@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: VBPKOOKAWUEDQI-LBPRGKRZSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.39, ALogP 0.68, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1
InChIKey: LHMQMIXMDAADEW-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.56, ALogP 2.81, HBA 6, HBD 2, PSA 115.19, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@@H]1C(N)=O
InChIKey: AQFSRNQRSXLKSH-UWHLTILDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene assessed as inhibition of NDP-MSH-induced cAMP accumulation up to 10 uM after 6 hrs by beta-galactosidase reporter gene assay
Measurement: Kd > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 622.13, ALogP -1.64, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): CCCCN(c1nc2cc(NC(=O)NC)ccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BMVNOIQEOAAUNH-GOSISDBHSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Agonist activity at chemR23 expressed in human CAL1 cells assessed as increase in intracellular calcium ion concentration
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.6, ALogP 5.79, HBA 7, HBD 3, PSA 124.86, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3CCC[C@@H]3CCCC[C@H]32)cc1
InChIKey: GCFYEXIGUMACTD-SIKLNZKXSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using fluorogenic HDAC substrate
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.49, ALogP 4.71, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): C[C@H]1SC(N)=N[C@](C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)[C@H]1F
InChIKey: JWJQXZNLFNMIHE-AHRODOEDSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin)
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 425.44, ALogP 3.18, HBA 7, HBD 2, PSA 102.49, QED 0.76
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4cnn(C5CCOCC5)c4)c3)sc2n1
InChIKey: OFSKUEOYMGTDAU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.71, ALogP 3.78, HBA 9, HBD 3, PSA 110.33, QED 0.32
Compound (SMILES): O=C1NC(c2ccc(N3CCC4(CC3)COC4)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: OICGGIMPJPTCHO-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MiPaca2 cells assessed as inhibition of lactate production
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 539.12, ALogP 6.34, HBA 6, HBD 2, PSA 61.8, QED 0.4
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)C1CC1C
InChIKey: BXAUFJXUGUHNJK-HIKJHPNQSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 744.75, ALogP 2.42, HBA 11, HBD 6, PSA 268.18, QED 0.04
Compound (SMILES): CN1CCc2c(nnn2CC(=O)Nc2ccc(Br)c(S(=O)(=O)N3CC[C@@H](C4CC4)C3)c2)C1
InChIKey: QFRIGJQJVRCBFQ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 523.46, ALogP 2.09, HBA 7, HBD 1, PSA 100.43, QED 0.62
Compound (SMILES): COc1c(O)cc2cc1C[C@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)C[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
InChIKey: JEUQLXDDLTYVHW-DMHCTVTRSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of fluorescent labelled-VER00051001 from N-terminal ATP-binding site of human recombinant HSP90A expressed in Escherichia coli measured after 29 hrs by fluorescence polarization assay
Measurement: IC50 = 8.714 nM (pChEMBL 8.0600004196167)
Descriptors: MW 562.7, ALogP 4.48, HBA 8, HBD 4, PSA 149.57, QED 0.39
Compound (SMILES): COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc([C@@H]7C[C@H](C)CN7C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1
InChIKey: BQFUFRJUGDYITB-CDIODLITSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 2b MD2b-1 infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 883.02, ALogP 7.59, HBA 10, HBD 4, PSA 193.1, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N1CC(C(O)CC2c3ccccc3-c3cncn32)C1
InChIKey: JBPRNRPMVKPCEG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in T-REx-293 cells assessed as reduction in kynurenine level measured after 16 hrs
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 355.44, ALogP 3.07, HBA 5, HBD 1, PSA 67.59, QED 0.92
Compound (SMILES): CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: OKVFYCSQWCMGLT-MHWRWJLKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.39, ALogP 1.85, HBA 6, HBD 2, PSA 149.47, QED 0.25
Compound (SMILES): CCC1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: RNXBQIJUOJFKHW-ISDWHQCUSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of human Cathepsin G using Suc-AAPF-MCA as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1493.69
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2cncc2C(N)=N1
InChIKey: OBLWDHIBZWAGSY-FQEVSTJZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.39, ALogP 2.18, HBA 7, HBD 2, PSA 121.98, QED 0.71
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)CCCC3)cc1
InChIKey: DQBAQLBXYGRJMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/CyclinB1 (unknown origin) using histone H1 (GGGPATPKKAKKL) as substrate incubated for 80 mins in presence of ATP by ADP-Glo kinase assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 239.32, ALogP 3.41, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC(C)=O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: CQSSSZPEGKPOOV-MWKAPQDYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [125I]-IBNtxA from mouse kappa opioid receptor-1 expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442.51, ALogP 2.78, HBA 8, HBD 1, PSA 94.17, QED 0.32
Compound (SMILES): COc1cccc(N[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)c1
InChIKey: XRWPMSSCPKNFEZ-ICBNADEASA-N
Target: Galectin-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P47929
Assay: Binding affinity at recombinant human Galectin 7 expressed in Escherichia coli BL21 incubated for 5 mins by fluorescence anisotropy assay
Measurement: Kd = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 446.35, ALogP 3.01, HBA 7, HBD 4, PSA 91.18, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)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](C)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](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)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](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: DVOPLOZNMYNSFQ-FUYGJAMISA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK570 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 3620.08
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: YYPCMHMJIQOTMJ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in in human platelets assessed as inhibition of P-selectin activation
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 462.86, ALogP 5.8, HBA 5, HBD 1, PSA 56.51, QED 0.39
Compound (SMILES): NCCCCO[C@H]1[C@H](O)[C@H](OCc2ccccc2)COCCCc2cccc(O)c2C(=O)OC[C@@H]1NC(=O)Cc1c[nH]c2ccccc12
InChIKey: ASFVRFFSISMECP-IVXDXFGKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 659.78, ALogP 3.79, HBA 9, HBD 5, PSA 165.36, QED 0.12
Compound (SMILES): CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: ZKEJUNBGGJXXPG-GOTSBHOMSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Reversible inhibition of human cathepsin B
Measurement: IC50 = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 505.56, ALogP 4.1, HBA 5, HBD 3, PSA 80.19, QED 0.35
Compound (SMILES): O=C(O)CCCCCCCNn1nnc2ccccc21
InChIKey: XRQULSHHDALTQA-UHFFFAOYSA-N
Target: Cytochrome P450 4F8 (SINGLE PROTEIN), Homo sapiens
UniProt: P98187
Assay: Inhibition of CYP4F8 (unknown origin) in human HepG2 cell membranes transduced with lentiviral vector using Luc-BE as substrate after 10 mins in presence of NADPH by P450-glo luciferase based luminescence assay
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 276.34, ALogP 2.4, HBA 5, HBD 2, PSA 80.04, QED 0.69
Compound (SMILES): Cn1c(CCc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc2ccccc21
InChIKey: CDVKXZZMXRYSNX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 2504.4 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.45, ALogP 6.02, HBA 3, HBD 2, PSA 58.95, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c(F)cc(O)cc1F)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: MTGSOEVXAGMOAH-KNPWEDGTSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 962.07, ALogP -1.63, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CCc1cc(C(O)Cc2ccccc2)c2cn[nH]c2c1
InChIKey: BEACLDDGZYSAGK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to recombinant ferrous state of IDO1 C129Y mutant (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for 30 mins by UV-Visible spectrophotometric method
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 266.34, ALogP 3.4, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): O=C(NCc1cccc(Cn2cnc3ccccc32)c1)c1cc(Br)c[nH]1
InChIKey: AFACNZCWWHVATI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28776
Assay: Inhibition of mouse IDO1 transfected in P815 cells assessed as reduction in L-Kyn level measured after 16 hrs by HPLC analysis
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 409.29, ALogP 4.11, HBA 3, HBD 2, PSA 62.71, QED 0.52
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2cc(Br)ccc2C(=O)O)c1=O
InChIKey: FYTNHPZZMNRUBG-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged DPP9 expressed in Sf9 insect cells using Gly-Pro-AMC as substrate measured at 60 secs interval for 20 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 475.34, ALogP 1.47, HBA 7, HBD 2, PSA 110.56, QED 0.63
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(O)C(=O)NCc1ccccc1
InChIKey: SEANKAPFNGEGOE-NTZARQNWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteosome beta 5 purified from human HCT116 cells using Suc-LLVY-AMC as substrate incubated for 30 to 120 mins by fluorimetry
Measurement: IC50 = 82070 nM (pChEMBL 4.090000152587891)
Descriptors: MW 483.61, ALogP 3.15, HBA 5, HBD 4, PSA 116.76, QED 0.37
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(Oc3ccccc3)Oc3ccccc3)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: LVFDHYNQWNDSNV-CZNDPXEESA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 705.75, ALogP 6.95, HBA 9, HBD 3, PSA 156.64, QED 0.02
Compound (SMILES): NCc1ccc(S(=O)(=O)[N-][N+](=O)[O-])cc1.[Ag+]
InChIKey: XYLRQUQSEDKMOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 230.22, ALogP 0.4, HBA 5, HBD 1, PSA 117.4, QED 0.59
Compound (SMILES): O=C1c2ccc(F)cc2CC1CCN1CCCN(c2ccc(Cl)cn2)CC1
InChIKey: IKFBJNOEPLDTAT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 387.89, ALogP 3.83, HBA 4, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(Cl)c(C)c2)cs1
InChIKey: UAHMGIGRYUVVJM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 266.75, ALogP 3.73, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ncc(-c2ccc3c(c2)N(C2CCCCC2)C(=O)CO3)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: KGHHDBQLZFNYBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end residues) using Ulight-4E-BP1 as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 873 nM (pChEMBL 6.059999942779541)
Descriptors: MW 511.58, ALogP 4.76, HBA 6, HBD 1, PSA 97.83, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C(C)O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)CC)C(C)C
InChIKey: OQNHMYXOFIWVKU-XBUOZUFRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as suppression of TFPI-mediated inhibition of extrinsic tenase complex by measuring factor 10a activation using S-2222 substrate in presence of FVIIa, lipidated TF, phospholipid vesicles by micro-plate reader based assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 3660.41
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)Nc1nnc(SCc2cc(=O)n3ccc(C)cc3n2)s1
InChIKey: CEYSWICROJSAGN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 496.57, ALogP 3.97, HBA 10, HBD 2, PSA 127.58, QED 0.22
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl)c1cc(CN2CCC2)ccc1F
InChIKey: JYEYDNUQQSHVRP-ZDUSSCGKSA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 499.01, ALogP 5.25, HBA 6, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
InChIKey: AESNQDKYBMHMQI-HDFQZRMESA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 613.67, ALogP 2.42, HBA 8, HBD 6, PSA 215.33, QED 0.04
Compound (SMILES): O=C1/C(=C/c2cc(OCc3cnc(NCCO)nc3)c(O)cc2Br)Sc2ncccc21
InChIKey: SBIRJEJZRNWQGM-WSVATBPTSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 501.36, ALogP 3.65, HBA 9, HBD 3, PSA 117.46, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccncc3)ccc2=O)cc1
InChIKey: KVHNZCAUPUTYLZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic CA 2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 328.35, ALogP 0.94, HBA 6, HBD 1, PSA 107.94, QED 0.77
Compound (SMILES): Cc1ccc2c(c1)nc(CCN1C(=O)c3cccc4cccc(c34)C1=O)n2-c1ccncc1
InChIKey: VFDVYUMIEWOVJX-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of human N-terminal GST-tagged PDE1C catalytic domain (2 to 634 residues) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 432.48, ALogP 4.72, HBA 5, HBD 0, PSA 68.09, QED 0.39
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: NUUFFQHDUAQTIN-SFHVURJKSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Antagonist activity at C3a receptor in human MDM cells assessed as inhibition of C3a-induced intracellular calcium release preincubated for 30 mins followed by C3a addition and measured at 1 sec interval for => 200 secs by Fluo-3 AM dye-based FLIPR assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 519.45, ALogP 4.68, HBA 4, HBD 5, PSA 128.3, QED 0.15
Compound (SMILES): CC(C)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: YFOMBMYHORFLHB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.82, HBA 7, HBD 1, PSA 91.74, QED 0.57
Compound (SMILES): CC[C@]12C=C(C(=O)OC)n3c(c(CCNC(=O)c4ccc(Br)cc4)c4ccccc43)[C@H]1N(C#N)CCC2
InChIKey: IUXSPRUXYTWDEG-UHSQPCAPSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity at human CCR8 expressed in CHOK1 cells assessed as reduction in CCL1-induced beta-arrestin 2 recruitment incubated for 30 mins followed by CCL1 addition and measured after 90 or 180 mins by pathhunter beta-arrestin assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 561.48, ALogP 5.42, HBA 6, HBD 1, PSA 87.36, QED 0.32
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIKey: RIQKTOBOZOKROC-QGZVFWFLSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 480.49, ALogP 3.62, HBA 5, HBD 3, PSA 111.63, QED 0.14
Compound (SMILES): COc1ccc2[nH]cc(-c3cncn3C)c2c1F
InChIKey: SZPZXWFDODZFDU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK293 cells measured after 1 hr by microbeta scintillation counting method
Measurement: Ki = 3802 nM (pChEMBL 5.420000076293945)
Descriptors: MW 245.26, ALogP 2.72, HBA 3, HBD 1, PSA 42.84, QED 0.75
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)c3ccc(OC)cc23)[nH]1
InChIKey: FVEMRTJJWDWVSE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.57, ALogP 5.09, HBA 6, HBD 2, PSA 106.08, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(F)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SXEYAAMYAQFZGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly G:T (4:1) as substrate after 30 mins by Z-LYTE assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 555.6, ALogP 4.48, HBA 9, HBD 3, PSA 111.72, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2CC(=O)N(c3cc(C)c(S(N)(=O)=O)c(C)c3)C2)cc1
InChIKey: QXVXBVRIVQJMHL-FOKLQQMPSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 444.51, ALogP 1.46, HBA 6, HBD 2, PSA 131.16, QED 0.51
Compound (SMILES): CN1CCN(c2ccccc2CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)CC1
InChIKey: PEYRGHUYETUFKN-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 489.65, ALogP 3.03, HBA 7, HBD 3, PSA 89.18, QED 0.31
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCC(C)N(Cc2ccc(C(=O)O)o2)C3=O)cc(C)c1Cl
InChIKey: UNYKFPMTIJBXSD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Fluorescence Polarization Anisotropy Competition Assay: Compound affinity was measured using a fluorescence polarization anisotropy competition assay. Anisotropy measurements were carried out in 384-well, black, flat-bottom plates (Greiner Bio-one, Monroe, N.C., USA). The assay was run using either a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) or a fluorescein isothiocyanate-labeled BH3 peptide derived from Bim (FITC-AHx-EARIAQELRRIGDEFNETYTR-NH2) that were purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 15 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). The Bim based assay was run with 1 nM FITC-Bim peptide and 1.5 nM recombinant Mcl-1 (residues 172-327) added to assay buffer (20 mM TRIS pH 7.5, 50 mM NaCl, 3 mM DTT, 0.01% CHAPS). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Î35-91, replaced with Bcl-xL35-50) or 4 nM Bcl-xL (residues 1-209, loop 45-86 deleted) were incubated with 10 nM FITC-Bak in assay buffer.
Measurement: Ki < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 677.63, ALogP 8.32, HBA 7, HBD 1, PSA 102.73, QED 0.16
Compound (SMILES): O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: OZDABTRTDNYVFC-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.93, ALogP 4.35, HBA 6, HBD 3, PSA 95.59, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)(F)F)CC2C)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: DWMVSSFXSVJUOK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.41, ALogP 2.56, HBA 5, HBD 1, PSA 83.88, QED 0.83
Compound (SMILES): Cl.N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1
InChIKey: DFCWVDGZBOIYOG-FSRHSHDFSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human C-terminal 6-His-tagged KLKB1 (G20-A638 residues) expressed in mouse NS0 cells using PFR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.22
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ZFSZIAIBGKCABH-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 438.96, ALogP 1.21, HBA 6, HBD 3, PSA 143.63, QED 0.55
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(C(F)(F)F)c1F
InChIKey: ZWOOJRQFYXEPBG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R0V5
Assay: Inhibition of mouse IDO2 expressed in human T-REx cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 285.24, ALogP 3.82, HBA 2, HBD 1, PSA 35.25, QED 0.69