lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(C(=O)O)c3ccccn3c2c1
InChIKey: OMVKEKNQENTGRO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) using H3K9me3 as substrate preincubated for 10 mins followed by substrate addition measured after 360 mins by LC-MS/MS analysis
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 325.37, ALogP 2.08, HBA 4, HBD 2, PSA 74.05, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@]2(CCc3c(c(C)nc4ccccc34)O2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIKey: IBHJUUGEQZOQPH-DHIHPGSNSA-N
Target: Non-structural protein 4b (SINGLE PROTEIN), Hepacivirus hominis
UniProt: F5B4I0
Assay: Inhibition of Hepatitis C virus genotype 1b NS4B
Measurement: IC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 737.92, ALogP 4.21, HBA 9, HBD 3, PSA 173.1, QED 0.34
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: OYZKSNAHCIZXTQ-VRYYAZFDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1216.41
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOKUSRASTVQLGX-NLWCPLLQSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ assessed as induction of intracellular Ca2+ mobilization by bioluminescence assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1276.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JLKMNUQSDIVHOA-SVXUCYJOSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [3H]-Asp-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-ValTyr-Ile-His-Pro-Phe-OH Tris(hydrotrifluoroacetate) from human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1656.93
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVCBCZFMTTTXBR-FSFNVMBRSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analysis
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 931.15, ALogP -1.23, HBA 11, HBD 14, PSA 387.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCOCCOCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KHGAVWDXBNOMFV-RHCBEVTESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 991.21, ALogP -1.98, HBA 13, HBD 14, PSA 406.15, QED 0.02
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WTDUWQNEJCZMGU-QBPHBUSHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracellular Ca2+ mobilization by fura-2 dye-based spectrofluorimetric analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: ISJOCSFCXUSHCK-SCOZEBLISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 1047.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCN/C(N)=N/C(=O)NCCCCNC(=O)CCCCC[n+]1cc(S(=O)(=O)[O-])ccc1/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: LDUOAFFNWZKMGN-UHMDMEKHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1427.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N\C(=O)NCCOCCOCCN)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SOSPHCNRKYAXFX-RHCBEVTESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 991.21, ALogP -1.98, HBA 13, HBD 14, PSA 406.15, QED 0.02
Compound (SMILES): CCC(=O)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YXXATZDEYWHQOU-SCOZEBLISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-ProTyr-Ile-Leu-OH Tris(hydrotrifluoroacetate) from NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 1047.27
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/C(=O)NCCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: USEFKMPOZLAHKH-MHKSVUSRSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1790.16
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: QLFMQCJKGSRFER-PSAAJUDZSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of S0586[K4]hpp from human NPY4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ by flow cytometric analysis
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1846.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN/C(N)=N\C(=O)NCCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BLNJCQPCLMLZSB-FVXXQQPCSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation spectrophotometric counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1480.69
Compound (SMILES): CCC(=O)NCCCCNC(=O)/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XNUKDCGUQDKTQA-MPZHAKQISA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation spectrophotometric counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1536.76
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC)C(C)C
InChIKey: OYZKSNAHCIZXTQ-NQBMRXLMSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to human AT1 receptor transfected in CHO cells co-expressing Galpha16-mtAEQ after 2 hrs by liquid scintillation counting
Measurement: Kd = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 1216.41
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[3H]CC([3H])C(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC
InChIKey: WTDUWQNEJCZMGU-JHHSWLMSSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Binding affinity to NTSR1 in human HT-29 cells after 2 hrs by liquid scintillation counting
Measurement: Kd = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 987.22, ALogP -0.67, HBA 11, HBD 14, PSA 390.77, QED 0.03
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccccc2)nc2nc(C(=O)N3CCN(CCCc4ccccc4)CC3)[nH]c12
InChIKey: KBMDKBYCXHDEFF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]OSIP339391 from human recombinant Adenosine A2B receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 526.65, ALogP 2.96, HBA 7, HBD 3, PSA 119.14, QED 0.27
Compound (SMILES): Oc1ccc2ccccc2c1CNCCc1c[nH]c2ccccc12
InChIKey: WTJIBJOFWMMTGZ-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human KCNT1 (98 to 354 residues) expressed in CHO cells assessed as reduction in thallium fluorescent signal incubated for 15 mins followed by LOX addition measured after 15 mins by FluxOR green dye based fluorescence analysis
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 316.4, ALogP 4.36, HBA 2, HBD 3, PSA 48.05, QED 0.48
Compound (SMILES): c1ccc(Oc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1
InChIKey: NTJSXZMZJOFXBE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Agonist activity at rat TRPM8 expressed in HEK293 cells assessed as increase in current amplitude at +80 mV holding potential by whole cell patch-clamp assay
Measurement: EC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.44, ALogP 5.29, HBA 2, HBD 2, PSA 37.05, QED 0.45
Compound (SMILES): N[C@@H](Cc1c(O)noc1-c1nnn(Cc2ccncc2)n1)C(=O)O
InChIKey: BOAFSTDNNFYOKT-VIFPVBQESA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of [3H]AMPA from recombinant rat GluA1 receptor flop isoform expressed in sf9 insect cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 331.29, ALogP -0.57, HBA 10, HBD 3, PSA 166.07, QED 0.53
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC(C)(C)C=N1
InChIKey: OFSHSIPPHWOBON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 323.42, ALogP 1.25, HBA 4, HBD 2, PSA 100.15, QED 0.5
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC(CC)C=N1
InChIKey: AGFXSACKPRQRNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.42, ALogP 1.25, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(NC(C)=O)c(Cl)c1)N1CC(CC)C=N1
InChIKey: MLRBKHVARDFTHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 399.9, ALogP 2.28, HBA 4, HBD 2, PSA 103.23, QED 0.58
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC(CC)C=N1
InChIKey: RKBWMPDOWUEFKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 357.87, ALogP 1.9, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N(C)C)cc1)N1CC(CC)C=N1
InChIKey: YBTPZELTNWNDBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 351.48, ALogP 1.73, HBA 4, HBD 1, PSA 77.37, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(N)cc1
InChIKey: ZXOOHUSLGUDERB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.91, ALogP 3.01, HBA 4, HBD 2, PSA 100.15, QED 0.46
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(O)cc1
InChIKey: DOOXYGPEZFIDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 406.9, ALogP 3.13, HBA 4, HBD 2, PSA 94.36, QED 0.6
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2
InChIKey: FIGQVKAQXFFDHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.46, ALogP 1.78, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2
InChIKey: YZWVCKIHPIIMEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.49, ALogP 2.17, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2
InChIKey: INAJIJXXPOZYFM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 364.48, ALogP 0.59, HBA 5, HBD 3, PSA 112.18, QED 0.41
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(N)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: MTKOGCOMUXYYPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 383.91, ALogP 2.44, HBA 4, HBD 2, PSA 100.15, QED 0.47
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(O)cc1)N1CC2(C=N1)CCCC2
InChIKey: WRBDQDVGFONMDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 350.44, ALogP 1.91, HBA 4, HBD 2, PSA 94.36, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(OC)cc1)N1CC2(C=N1)CCCC2
InChIKey: AKSCLMQRDRHQNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 364.47, ALogP 2.21, HBA 4, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: HUJIOLMFBKMOIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 384.89, ALogP 2.56, HBA 4, HBD 2, PSA 94.36, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc(OC)c(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: LDDMSCHPVKCVDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 398.92, ALogP 2.86, HBA 4, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2c(c1)CCN2)N1CC2(C=N1)CCCC2
InChIKey: QXNAGNYRKNJLHW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.5, ALogP 2.17, HBA 4, HBD 2, PSA 86.16, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCCC2
InChIKey: PSBLPQHOIHNPBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 373.48, ALogP 2.68, HBA 3, HBD 2, PSA 89.92, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2[nH]ncc2c1)N1CC2(C=N1)CCCC2
InChIKey: RGYUHWISLHLCCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 374.47, ALogP 2.08, HBA 4, HBD 2, PSA 102.81, QED 0.63
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2[nH]c(C(F)(F)F)cc2c1)N1CC(C)(C)C=N1
InChIKey: DJJDUYJZKRGQQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 415.44, ALogP 3.17, HBA 3, HBD 2, PSA 89.92, QED 0.6
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCNCC2
InChIKey: IXNHIGPTXXHTOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 388.5, ALogP 1.49, HBA 4, HBD 3, PSA 101.95, QED 0.55
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(N)c1)N1CC2(C=N1)CCCC2
InChIKey: TZECKIWOLLTNSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 349.46, ALogP 1.78, HBA 4, HBD 2, PSA 100.15, QED 0.49
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2c(c1)NCC2)N1CC(CC)C=N1
InChIKey: NNRSFWTVDGRFEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 349.46, ALogP 1.64, HBA 4, HBD 2, PSA 86.16, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1ccc2cc[nH]c2c1)N1CC(CC)C=N1
InChIKey: DFPUPZMYPJSLGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.44, ALogP 2.15, HBA 3, HBD 2, PSA 89.92, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(O)c1)N1CC2(C=N1)CCCC2
InChIKey: APUZUMIUOBMCPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.44, ALogP 1.91, HBA 4, HBD 2, PSA 94.36, QED 0.64
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1CC2(C=N1)CCCC2
InChIKey: MTWIVDFPOVDEGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 364.47, ALogP 2.21, HBA 4, HBD 1, PSA 83.36, QED 0.65
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2
InChIKey: WCSSZEWVWBHIEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 384.89, ALogP 2.56, HBA 4, HBD 2, PSA 94.36, QED 0.62
Compound (SMILES): CCN/C(=N\S(=O)(=O)c1cc(Cl)cc(OC)c1)N1CC2(C=N1)CCCC2
InChIKey: ZVXFIKHFADRTGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5-HT6 receptor expressed in CHO cells assessed as inhibition of agonist induced intracellular calcium levels by aequorin assay
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.92, ALogP 2.86, HBA 4, HBD 1, PSA 83.36, QED 0.62
Compound (SMILES): Oc1ccccc1-c1cc(C(F)(F)C(F)(F)F)[nH]n1
InChIKey: BFVLMIOZDXXEJU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) in presence of 6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-1H-indole-2-carboxylic acid by 1H/15N HSQC NMR method
Measurement: Kd = 1500000 nM (pChEMBL 2.819999933242798)
Descriptors: MW 278.18, ALogP 3.44, HBA 2, HBD 2, PSA 48.91, QED 0.83
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
InChIKey: BNYCCIRSMLMXSF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding 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 a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, 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. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.39, ALogP 4.79, HBA 4, HBD 2, PSA 88.26, QED 0.49
Compound (SMILES): CS(=O)(=O)NC(=O)c1[nH]c2cc(Cl)ccc2c1CCCOc1cccc2ccccc12
InChIKey: UTSWEVNFLYKBLS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding 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 a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, 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. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.95, ALogP 4.68, HBA 4, HBD 2, PSA 88.26, QED 0.4
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(C)(=O)=O)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: ZIXKOLODGXYOPU-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding 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 a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, 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. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 434.95, ALogP 4.14, HBA 4, HBD 2, PSA 88.26, QED 0.55
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCOc3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: RJSZFIHODLTGBK-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 541.07, ALogP 5.59, HBA 5, HBD 2, PSA 97.49, QED 0.24
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: OXGRLOVVIBXCRO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 568.1, ALogP 4.94, HBA 5, HBD 3, PSA 117.36, QED 0.22
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)C3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: CCINIGNSFDEVOS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Bak Peptide Binding 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 a fluorescein isothiocyanate-labeled BH3 peptide derived from Bak (FITC-AHx-GQVGRQLAIIGDDINR-NH2) that was purchased from GenScript (Piscataway, N.J.) at >95% purity and used without further purification. 10 nM FITC-Bak peptide and 14 nM recombinant Mcl-1 (residues 172-327) were added to assay buffer (3 mM dithiothreitol, 50 mM NaCl, 20 mM Tris, pH 7.5). For selectivity assays, 40 nM Bcl-2 (residues 1-207A96T,G110R, Δ35-91, 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. Compounds are diluted in DMSO in a 10-point, 3-fold serial dilution scheme. 2.5 uL compound is added to 47.5 uL of assay buffer containing FITC-Bak and protein, for a final DMSO concentration of 5% and a top concentration of 20 uM. A FITC-Bak peptide alone (100% inhibition) and peptide plus protein (0% inhibition) control is included on each assay plate. The plate was mixed and incubated for 90 minutes at room temperature. Anisotropy is measured at excitation wavelength 480 nm and emission wavelength 535 nm using an EnVision Multi-label plate reader (PerkinElmer, Wellesley, Mass., USA). Fluorescence anisotropy is plotted against compound concentration to generate an IC50 (inhibitor concentration at which 50% of bound peptide is displaced) by fitting the data to a 4-parameter logistic model using XLFit software (Guildford, Surrey, UK). IC50 is converted to a binding dissociation constant (Ki value) according to the formula of Wang Z. FEBS Lett (1996) 3, 245:K i =[I] 50/([L] 50 /K d +[P] 0 /K d+1)where [I]50 is the concentration of the free inhibitor at 50% inhibition, [L]50 is the concentration of the free labeled ligand at 50% inhibition, [P]0 is the concentration of the free protein at 0% inhibition, Kd represents the dissociation constant of the FITC peptide probe.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 574.14, ALogP 5.21, HBA 5, HBD 3, PSA 117.36, QED 0.27
Compound (SMILES): Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)CCNC(=O)CC3CCCCC3)[nH]c3ccccc23)cc(C)c1Cl
InChIKey: HOKCDCDULXEZBD-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-Bak-BH3 peptide probe from N-terminal His-tagged human Mcl-1 (172 to 327 residues) expressed in Escherichia coli BL21(DE3) after 1.5 hrs by FPA based competition assay
Measurement: Ki = 1098 nM (pChEMBL 5.960000038146973)
Descriptors: MW 588.17, ALogP 5.6, HBA 5, HBD 3, PSA 117.36, QED 0.24
Compound (SMILES): CC1=NN(C(=O)CCc2ccccc2)C(c2ccccc2O)C1
InChIKey: BXHCTKZTCQMHEO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 308.38, ALogP 3.67, HBA 3, HBD 1, PSA 52.9, QED 0.94
Compound (SMILES): CC1=NN(C(=O)COc2ccc(Cl)cc2)C(c2ccccc2O)C1
InChIKey: UXYHDQHEVOBOJH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 54360 nM (pChEMBL 4.260000228881836)
Descriptors: MW 344.8, ALogP 3.77, HBA 4, HBD 1, PSA 62.13, QED 0.92
Compound (SMILES): CC1=NN(C(=O)CCl)C(c2cc(Br)cc(Br)c2O)C1
InChIKey: UTRYZXBOQMHHOC-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.49, ALogP 3.81, HBA 3, HBD 1, PSA 52.9, QED 0.75
Compound (SMILES): CCC(=O)N1N=C(C)CC1c1cc(Br)cc(Br)c1O
InChIKey: IOBBGNSDKJLVPD-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MGC-803 cells after 24 hrs by TRAP-PCR-ELISA assay
Measurement: IC50 = 18150 nM (pChEMBL 4.739999771118164)
Descriptors: MW 390.07, ALogP 3.98, HBA 3, HBD 1, PSA 52.9, QED 0.83
Compound (SMILES): Cc1cc(-c2cc(F)c3nnc([C@@H](C)n4ccc5ncccc5c4=O)n3c2)on1
InChIKey: MUXVJMKIENAXGE-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 390.38, ALogP 3.15, HBA 8, HBD 0, PSA 91.11, QED 0.47
Compound (SMILES): COc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1
InChIKey: GFVGQIFEENPJSC-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.4, ALogP 3.16, HBA 9, HBD 0, PSA 100.34, QED 0.44
Compound (SMILES): COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1
InChIKey: IASNQBJQLURUKC-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 464.46, ALogP 3.18, HBA 10, HBD 0, PSA 109.57, QED 0.34
Compound (SMILES): COCCOc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cc(C)no5)cn34)c(=O)c2c1
InChIKey: LWFDHDVAJJXJRU-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.47, ALogP 3.04, HBA 10, HBD 0, PSA 109.57, QED 0.35
Compound (SMILES): C[C@H](c1nnc2c(F)cc(-c3cnn(C)c3)cn12)n1ccc2ncccc2c1=O
InChIKey: SFSZKIHBSGGKAC-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.39, ALogP 2.59, HBA 8, HBD 0, PSA 82.9, QED 0.47
Compound (SMILES): COc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1
InChIKey: NDQAUVKBUXNYED-GFCCVEGCSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.42, ALogP 2.6, HBA 9, HBD 0, PSA 92.13, QED 0.44
Compound (SMILES): COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1
InChIKey: DWHXUGDWKAIASB-CQSZACIVSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 463.47, ALogP 2.61, HBA 10, HBD 0, PSA 101.36, QED 0.34
Compound (SMILES): COc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1
InChIKey: OBCCECQELHQOEU-CYBMUJFWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 401.43, ALogP 2.46, HBA 9, HBD 0, PSA 92.13, QED 0.46
Compound (SMILES): COCCOc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1
InChIKey: MVLDGYLKKKETQP-OAHLLOKOSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 445.48, ALogP 2.47, HBA 10, HBD 0, PSA 101.36, QED 0.35
Compound (SMILES): N[C@@H](C[C@]1(C(=O)O)C[C@@H]1C(=O)O)C(=O)O
InChIKey: BHSHZTNHTMTQFY-PDJPSNROSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Agonist activity at rat mGlu2 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 33690 nM (pChEMBL 4.46999979019165)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): N[C@@H](C[C@@]1(C(=O)O)C[C@@H]1C(=O)O)C(=O)O
InChIKey: BHSHZTNHTMTQFY-ZPLJKJSBSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): N[C@@H](C[C@]1(C(=O)O)C[C@H]1C(=O)O)C(=O)O
InChIKey: BHSHZTNHTMTQFY-MSIVUJLLSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity at rat mGlu4 receptor expressed in HEK293 cells assessed as IP1 accumulation by IP-One functional assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JGHPDOKJMQTPSY-NNVBHMPUSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of [3H]EYE from human NPFF2 receptor expressed in CHO cell membranes after 1 hr by liquid scintillation spectrophotometric counting
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 1366.55
Compound (SMILES): COc1ccc(C(=O)CCC(=O)N2Cc3ccccc3C[C@H]2C(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(c2ccccc2)c2ccccc2)cc1OC
InChIKey: VZFMBSNTXTWGAG-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 804.98, ALogP 6.75, HBA 8, HBD 3, PSA 152.37, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: CHPPGLUAARMMEB-ZAQUEYBZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 730.95, ALogP 7.09, HBA 5, HBD 3, PSA 116.84, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCc1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: LWYKXCKHNLEQOC-YDAXCOIMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of human CXCR3 expressed in HEK293T cell membranes after 30 mins by [35S]GTPgammaS incorporation assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 716.92, ALogP 6.7, HBA 5, HBD 3, PSA 116.84, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCCC(=O)c1ccccc1)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: PHHXQMUBXKXSHA-ZAQUEYBZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Positive allosteric modulation of ProLink1-tagged wild type CXCR3 (unknown origin) expressed in HEK293T cells assessed as beta-arrestin-2 recruitment incubated for 4 hrs by chemiluminescence-based microplate reader method
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 758.96, ALogP 7.12, HBA 6, HBD 3, PSA 133.91, QED 0.08