lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCCCNC(=O)c1cc2ccccc2[nH]1)CC1CC1c1ccc(Cl)cc1.Cl
InChIKey: OYWQSCWALWFQRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-Mesulergine from recombinant human 5HT2C receptor expressed in HEKT cell membranes measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 438.02, ALogP 5.85, HBA 2, HBD 2, PSA 48.13, QED 0.37
Compound (SMILES): c1ccc2c(c1)CCO[C@]21CC[C@H](NCC2CCCCC2)CC1
InChIKey: AQZKAHGFUOVNTK-XUTJKUGGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in human RT4 cell membranes incubated for 120 mins in the presence of sigma1 receptor ligand (+)-pentazocine by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 313.49, ALogP 4.57, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2S(=O)(=O)F)cc1
InChIKey: XKUVJLDXZJDCNG-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation in presence of 10 % serum for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 746.84, ALogP 5.47, HBA 11, HBD 2, PSA 165.02, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: WALKBCDYHSEIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 890.9 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.45, ALogP 0.92, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIKey: SJWIYNDYLDXFMU-UHFFFAOYSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of recombinant human C-terminal 10-His-tagged KLK14 (Q19 to M248 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 441.22
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccccc4F)c3)ccc12)C1CC1
InChIKey: JNYMSOJGKCXZLV-UHFFFAOYSA-N
Target: BMP-2-inducible protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSY1
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused BMP2K (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VDIQLFPDZSQICF-WCAMJISASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-9 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 2911.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 7570 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: SRFNPVTZUOVJAD-ZSMILFTGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A L31M mutant in HCV genotype 2a J6 (M31) infected in human HuH7 replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 852.99, ALogP 7.96, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): Cn1c(Nc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: GZOAUJXWXHBKCR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase pre-incubated for 10 mins before addition of oligo-5'-biotin ATGTGGAAAATCTCTAGCA annealed with ACTGCTAGAGATTTTCCACAT 3'-Cy5) substrate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3[S+]([O-])c3ccccc32)cc1
InChIKey: PXJSYQWAMWAEEN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length human HDAC6 expressed in baculovirus-infected Sf9 cells using Boc-Lys (acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 364.43, ALogP 3.62, HBA 4, HBD 2, PSA 75.63, QED 0.42
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WGOUWABLRGOCPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-spiperone from human D3 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.51, ALogP 2.49, HBA 6, HBD 2, PSA 92.83, QED 0.6
Compound (SMILES): C[C@@H]1CN(C(=O)CCCC(=O)N2C[C@@H](C)c3c2cc(O)c2ccccc32)c2cc(O)c3ccccc3c21
InChIKey: AGHOQYDPQAQJNL-RTBURBONSA-N
Target: Alcohol dehydrogenase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P07327
Assay: Inhibition of ADH1 (unknown origin) preincubated for 2 hrs followed by substrate/NAD+ addition
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 494.59, ALogP 6.17, HBA 4, HBD 2, PSA 81.08, QED 0.36
Compound (SMILES): CC(C)(O)CNC(=O)Cc1nc2cnc3[nH]ccc3c2n1[C@H]1CC[C@H](CC#N)CC1
InChIKey: NJKMSBSVJSQUBU-SHTZXODSSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human PBMC assessed as reduction in IL2-induced STAT5 phosphorylation pre-incubated for 30 mins before IL2 stimulation for 30 mins AlphaLISAassay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.51, ALogP 2.99, HBA 6, HBD 3, PSA 119.62, QED 0.58
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2Cl)C1
InChIKey: DNALKYILSFHWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 360.82, ALogP 1.13, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): O=C(Cc1cncnc1)N1CCC(C(O)CC2c3ccccc3-c3cncn32)CC1
InChIKey: DUECNPBMYIFWGD-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.49, ALogP 2.48, HBA 6, HBD 1, PSA 84.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: RFPXNPAWDLLRQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP -0.14, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSCc2ccccc2CSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: AQURYAHBVRAMEL-KXCTZEPXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes incubated for 1 hr by [35S]-GTPgammaS coupling assay
Measurement: EC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1165.36
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LEQVQRFGBPYNQZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H](R)-(+)-7-OH-DPAT from human D4.4 receptor expressed in HEK293 cell membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 1.65 nM (pChEMBL 8.779999732971191)
Descriptors: MW 359.47, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
InChIKey: ZKLNPUKNSARQMG-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.31, ALogP 0.68, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): C=CCN1C(=O)C2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21
InChIKey: ICNRHSXEHSIYCI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [125I]-orexin A from human OX2 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 411.46, ALogP 4.15, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
InChIKey: NBDHEWVPZVSZLX-GEKCLDMMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin)
Measurement: Ki = 6610 nM (pChEMBL 5.179999828338623)
Descriptors: MW 254.25, ALogP -2.35, HBA 7, HBD 4, PSA 134.49, QED 0.48
Compound (SMILES): CCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: YCRIXZNUPMWPPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.39, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: POQQQCAOZAXQHW-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HCT116 cells assessed as reduction in 2-HG levels after 24 hrs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 353.81, ALogP 4.23, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: AXJOWWAHGHUVEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 89153 nM (pChEMBL 4.050000190734863)
Descriptors: MW 322.45, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human non-phosphorylated ABL1 F317I mutant (S229 to K512 residues) expressed in mammalian expression system after 60 mins by Kinomescan method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C
InChIKey: OWJDUAYEZYLTDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 343.36, ALogP 1.89, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-QKCWXENNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human delta opioid receptor expressed in CHO cell membranes assessed as reduction in SNC80-induced [35S]GTPgammaS binding incubated for 1 hr
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVISARNFWVOCKF-WYWYUZAJSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.091 nM (pChEMBL 10.039999961853027)
Descriptors: MW 4166.7
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
InChIKey: GBCLVAWSOQENHD-HYXAFXHYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCCN(c3ccccn3)CC1)C2
InChIKey: RVMUAKCKCUJBKV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 339.46, ALogP 3.54, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-NYXAKURHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan 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 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCn2cccc2)C3)n(C)c1=O
InChIKey: NSQNWVPBSQYBSI-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.38, ALogP -0.25, HBA 8, HBD 0, PSA 69.99, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(O)c2ccccc2)cc1
InChIKey: HADGOFIYAKWMTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant carbonic anhydrase 7 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 313.27, ALogP 1.22, HBA 4, HBD 2, PSA 106.69, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl
InChIKey: KDSFLYIZGIJKAW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.74, ALogP 2.17, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NKZFUEPYJJNRCM-PLUWKHBFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Antagonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay based Schild analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 924.09, ALogP -0.56, HBA 10, HBD 8, PSA 258.31, QED 0.13
Compound (SMILES): O=C1Nc2c(ccc3ccccc23)S(=O)(=O)N1
InChIKey: KVDCOZGHMLQVAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 104.9 nM (pChEMBL 6.980000019073486)
Descriptors: MW 248.26, ALogP 1.66, HBA 3, HBD 2, PSA 75.27, QED 0.74
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2Cl)C3)n(C)c1=O
InChIKey: LOIDJPMSQHLMTM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human A2B receptor expressed in CHO cell membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
InChIKey: BNOSIOACPICPJD-RGVLZGJSSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.43, ALogP 0.84, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: RFDHWTXDKIGDJD-BEAYCLROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of recombinant human STING haplotype R293Q mutant expressed in 293T cells measured after 30 mins in presence of digitonin A by bright Glo-luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 658.42, ALogP -1.31, HBA 19, HBD 6, PSA 309.42, QED 0.14
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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(N)=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(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 cell membranes incubated for 1 hr by scintillation proximity assay
Measurement: IC50 = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 4071.7
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCC4)cc3)cc(=O)c2c1
InChIKey: NDDYCWJCTGXGIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of recombinant human AChE using acetylthiocholine iodide as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 419.57, ALogP 6.19, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIKey: XFOCMFZFOPJMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2399 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.71, ALogP 7.02, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)cc1)C2=O
InChIKey: UVYVRAATXCFMQQ-KQWNVCNZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human N-terminal GST-tagged TNKS2 (667 to 1166 residues) expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.52, ALogP 3.24, HBA 6, HBD 2, PSA 121.62, QED 0.42
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
InChIKey: IVYACETTWFJKQK-IAGOWNOFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in Escherichia coli using MAMC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.56, ALogP 2.39, HBA 7, HBD 3, PSA 152.83, QED 0.47
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SIRNCVDOMIOFAK-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 535.65, ALogP 4.55, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant full-length human N-terminal GST-tagged CDK1/cyclinB expressed in baculovirus infected Sf21 insect cells using Abltide as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): Cn1nc(COc2cccc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: YOWSXWDXCBUJCF-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of human pendrin expressed in FRT cells co-expressing EYFP-HIF assessed as reduction in pendrin-mediated C17F exchange incubated for 10 mins by pH-sensitive fluorescent probe BCECF-AM based fluorescence assay relative to control
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.87, ALogP 4.38, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): C#CCN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)c(S(=O)(=O)F)c2)cc1S(=O)(=O)C(F)(F)F
InChIKey: QJNDOGVVRBJVRJ-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-xl in human U266B1 cells assessed as caspase 3/7 activation in presence of 10 % serum for 6 hrs by Caspase 3/7-Glo luminescence assay
Measurement: EC50 > 31500 nM (pChEMBL 4.501999855041504)
Descriptors: MW 815.89, ALogP 6.09, HBA 10, HBD 2, PSA 146.79, QED 0.06
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
InChIKey: MFZKTINXWPQHBG-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of FITC-GDA binding to dog GRP94 incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8480 nM (pChEMBL 5.070000171661377)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: ISYRNSLKFLBBNZ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) using beetle D-luciferin as substrate by CYP450-Glo assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 240.27, ALogP 1.67, HBA 3, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: WALKBCDYHSEIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP 0.92, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIKey: SJWIYNDYLDXFMU-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged matriptase (G596 to V855 residues) expressed in Escherichia coli using Boc-QAR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 441.22
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccccc4F)c3)ccc12)C1CC1
InChIKey: JNYMSOJGKCXZLV-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused GAK (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VDIQLFPDZSQICF-WCAMJISASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT2316 by competition ELISA
Measurement: IC50 = 0.337 nM (pChEMBL 9.470000267028809)
Descriptors: MW 2911.53
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Cc2ccc(-n3cnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc43)cc2)no1
InChIKey: LMFNJXLDISVWLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET isoform 15 C634R mutant (unknown origin) expressed in mouse BAF3 cells assessed as reduction in cell proliferation supplemented with fresh medium containing compound for every 2 to 3 days and measured daily
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 528.63, ALogP 5.56, HBA 7, HBD 1, PSA 107.09, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1nc2ccc3cc4c(cc3c2[nH]1)OCc1cc(-c2cnc([C@@H]3C[C@H](C)CN3C(=O)[C@H](NC(=O)OC)c3ccccc3)[nH]2)ccc1-4)C(C)C
InChIKey: SRFNPVTZUOVJAD-ZSMILFTGSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 3a S52 infected in human HuH7 transient chimeric replicon cells assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 852.99, ALogP 7.96, HBA 9, HBD 4, PSA 183.87, QED 0.11
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: GDRLJBDXWDATLA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 602.16, ALogP 4.93, HBA 10, HBD 3, PSA 128.79, QED 0.23
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WGOUWABLRGOCPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells incubated for 72 hrs by patch clamp assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 433.51, ALogP 2.49, HBA 6, HBD 2, PSA 92.83, QED 0.6
Compound (SMILES): COC(=O)C1CC(=O)N(c2cc(C)c(S(N)(=O)=O)c(C)c2Cl)C1
InChIKey: DNALKYILSFHWTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 360.82, ALogP 1.13, HBA 5, HBD 1, PSA 106.77, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCC3)C2=O)cc1
InChIKey: RFPXNPAWDLLRQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Inhibition of human carbonic anhydrase 6 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.45, ALogP -0.14, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): CC1(C2CC2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C1=O
InChIKey: UJFOHASZAXASED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 468.96, ALogP 2.17, HBA 5, HBD 2, PSA 115.89, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CN2CCN(c3cccc4ccccc34)CC2)c1
InChIKey: LEQVQRFGBPYNQZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2L receptor expressed in CHOK1 cells assessed as suppression of dopamine-induced inhibition of forskolin-stimulated cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 68329 nM (pChEMBL 4.170000076293945)
Descriptors: MW 359.47, ALogP 3.91, HBA 3, HBD 1, PSA 35.58, QED 0.77
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
InChIKey: ZKLNPUKNSARQMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using chromogenic H-D-Ile-L-propyl-L-arginine-p-nitroaniline as substrate
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.31, ALogP 0.68, HBA 7, HBD 5, PSA 169.93, QED 0.34
Compound (SMILES): NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
InChIKey: NBDHEWVPZVSZLX-GEKCLDMMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1A adenosine receptor expressed in CHOKI cells assessed as induction of beta-arrestin2 recruitment after 60 mins
Measurement: EC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 254.25, ALogP -2.35, HBA 7, HBD 4, PSA 134.49, QED 0.48
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: POQQQCAOZAXQHW-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 353.81, ALogP 4.23, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: AXJOWWAHGHUVEF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at human D4 receptor expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 90 mins by luminescence assay
Measurement: IC50 = 7352 nM (pChEMBL 5.130000114440918)
Descriptors: MW 322.45, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Binding affinity to human phosphorylated ABL1 F317I mutant (S229 to K512 residues) expressed in mammalian expression system after 60 mins by Kinomescan method
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVISARNFWVOCKF-WYWYUZAJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 4166.7
Compound (SMILES): CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O
InChIKey: GBCLVAWSOQENHD-HYXAFXHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in supersomes using 7-benzyloxyquinoline as substrate by fluorescence method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 3, PSA 104.73, QED 0.24
Compound (SMILES): Fc1ccc2c(c1)CC(CCN1CCCN(c3ccccn3)CC1)C2
InChIKey: RVMUAKCKCUJBKV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 339.46, ALogP 3.54, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1cc(C(=O)NC2CCC(=Cc3cccc(Oc4ccc(C(F)(F)F)cn4)c3)CC2)cnc1N
InChIKey: HPWXZEVJFZKRBB-NYXAKURHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone 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 482.51, ALogP 5.93, HBA 5, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(OP(=O)(O)c2ccccc2)cc1
InChIKey: HADGOFIYAKWMTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated with enzyme for 1 hr prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.27, ALogP 1.22, HBA 4, HBD 2, PSA 106.69, QED 0.83
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ccncc2)cnc1Cl
InChIKey: KDSFLYIZGIJKAW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.74, ALogP 2.17, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NKZFUEPYJJNRCM-PLUWKHBFSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Displacement of [125I]-NDP-MSH from mouse melanocortin receptor 1 expressed in HEK293 cell mebranes incubated for 1 hr by automatic gamma counting method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 924.09, ALogP -0.56, HBA 10, HBD 8, PSA 258.31, QED 0.13
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(CCc2ccc(Cl)cc2Cl)C3)n(C)c1=O
InChIKey: LOIDJPMSQHLMTM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human A3 receptor expressed in CHO cell membrane by liquid scintillation counting method relative to control
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 408.29, ALogP 1.8, HBA 7, HBD 0, PSA 65.06, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc1
InChIKey: BNOSIOACPICPJD-RGVLZGJSSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 386.43, ALogP 0.84, HBA 5, HBD 2, PSA 121.93, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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(N)=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(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: SGIDMYDYTBFBSN-TYRZRTKUSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P32214
Assay: Displacement of [125I]-labeled rat amylin from rat amylin receptor expressed in BHK tkts13 cell membranes co-expressing RAMP3 incubated for 120 mins by scintillation proximity assay
Measurement: IC50 = 1.159 nM (pChEMBL 8.9399995803833)
Descriptors: MW 4071.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1ccc(-c2cc(Cl)cc(Cl)c2)s1
InChIKey: XFOCMFZFOPJMOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Allosteric modulator activity at CB1 receptor in mouse cerebellar membranes assessed as suppression of 1 uM CP55,940-induced [35S]GTPgammaS binding incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.71, ALogP 7.02, HBA 2, HBD 2, PSA 41.13, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1
InChIKey: IVYACETTWFJKQK-IAGOWNOFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant human CYP3A4 expressed in Escherichia coli using BFC as substrate by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 470.56, ALogP 2.39, HBA 7, HBD 3, PSA 152.83, QED 0.47
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1n[nH]c2ccccc12
InChIKey: RSEOXWPUDYEWFU-JTQLQIEISA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 362.36, ALogP 3.2, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)Nc3ccccc3N)cc2)cc1
InChIKey: SIRNCVDOMIOFAK-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using Boc-Lys(epsilon-acetyl)-AMC as substrate incubated for 90 mins by fluorescence assay
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 535.65, ALogP 4.55, HBA 5, HBD 3, PSA 107.77, QED 0.26
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(COC[C@@H](O)CO)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: LTTJGQBDGMNWHJ-SANMLTNESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human full length C-terminal His6-tagged Cdk2/human full length N-terminal GST-tagged Cyclin A expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 3.66, HBA 7, HBD 2, PSA 101.35, QED 0.38
Compound (SMILES): Cn1nc(COc2cccc(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
InChIKey: YOWSXWDXCBUJCF-UHFFFAOYSA-N
Target: Pendrin (SINGLE PROTEIN), Homo sapiens
UniProt: O43511
Assay: Inhibition of Pendrin (unknown origin)
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 414.87, ALogP 4.38, HBA 4, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccccc3C2)c(O)c2cnoc12
InChIKey: MFZKTINXWPQHBG-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6His-tagged human HSP90alpha N-terminal domain (1 to 223 residues) expressed in Escherichia coli BL21 DE3 cells incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 322.36, ALogP 3.81, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(C(N)=O)cc12
InChIKey: ISYRNSLKFLBBNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using beetle D-luciferin as substrate by CYP450-Glo assay
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 240.27, ALogP 1.67, HBA 3, HBD 2, PSA 76.7, QED 0.71
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccccc3)CC2=O)cc(C)c1S(N)(=O)=O
InChIKey: NEEUKYCSJKNGPX-SSDVNMTOSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 414.49, ALogP 1.45, HBA 5, HBD 2, PSA 121.93, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: WALKBCDYHSEIBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 394.45, ALogP 0.92, HBA 5, HBD 3, PSA 138.67, QED 0.65
Compound (SMILES): Cl.N=C(N)c1ccc(CC2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1
InChIKey: SJWIYNDYLDXFMU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human recombinant C-terminal 10-His-tagged thrombin (M1 to E622 residues) expressed in mouse NS0 cells using BOC-VPR-AMC as substrate incubated for 40 mins by FLINT assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 441.22
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(NS(=O)(=O)Cc4ccccc4F)c3)ccc12)C1CC1
InChIKey: JNYMSOJGKCXZLV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 16 (SINGLE PROTEIN), Homo sapiens
UniProt: O75716
Assay: Inhibition of tracer K5 binding to N-terminal nano luciferase-fused STK16 (unknown origin) expressed in HEK293 cells incubated for 2 hrs followed by NanoBRET NanoGlo Substrate addition and measured within 10 mins by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.52, ALogP 4.66, HBA 4, HBD 3, PSA 103.95, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VDIQLFPDZSQICF-WCAMJISASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT2271 by competition ELISA
Measurement: IC50 >= 4.8 nM (pChEMBL 8.319000244140625)
Descriptors: MW 2911.53