lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CCc3cccc(Br)c3O2)CC1
InChIKey: SWWVNWXXFFDOKL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 469.3, ALogP 5.86, HBA 2, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIKey: RTGGFHAKZFDZLP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 440.85, ALogP 5.63, HBA 3, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): N#Cc1ccc(NC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)cc1
InChIKey: MIAPWXITKNBFGI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 543.7 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.86, ALogP 4.6, HBA 3, HBD 1, PSA 65.36, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)N2CCC3(CCc4cccc(Cl)c4O3)CC2)cc1
InChIKey: RPVLQGQDRMWKED-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 289.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 370.88, ALogP 5.04, HBA 2, HBD 1, PSA 41.57, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1Cl)N1CCC2(CCc3cccc(Cl)c3O2)CC1
InChIKey: MDXKLWVCMQHWSJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 expressed in CHO cells assessed as inhibition of icilin-induced 45Ca2+ uptake incubated for 10 mins prior to icilin-challenge measured after 4 mins by liquid scintillation counting analysis
Measurement: IC50 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 459.3, ALogP 6.4, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): COc1ccc(CSc2nc(C(=O)c3ccccc3F)c(C)c(=O)[nH]2)cc1
InChIKey: WYNKVFQBWMUDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 384.43, ALogP 3.75, HBA 5, HBD 1, PSA 72.05, QED 0.4
Compound (SMILES): CCc1c(C(=O)c2cccc(F)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O
InChIKey: HVBUJINZQKNMFV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.46, ALogP 4, HBA 5, HBD 1, PSA 72.05, QED 0.37
Compound (SMILES): COc1ccc(CSc2nc(C(=O)c3ccccc3F)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: XVZVVBATNVUIRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.49, ALogP 4.56, HBA 5, HBD 1, PSA 72.05, QED 0.35
Compound (SMILES): COc1ccc(CSc2nc(C(=O)c3cccc(F)c3)c(C(C)C)c(=O)[nH]2)cc1
InChIKey: NRYKUUUTSXXIGZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 412.49, ALogP 4.56, HBA 5, HBD 1, PSA 72.05, QED 0.35
Compound (SMILES): CCc1c(C(=O)c2cc(F)cc(F)c2)nc(SCc2ccc(OC)cc2)[nH]c1=O
InChIKey: UNHINOVODFENJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase p66/p51 expressed in Escherichia coli JM109 using poly(rA)/oligo(dT)16 (1:1.2) as template/primer after 40 mins by spectrofluorometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 416.45, ALogP 4.14, HBA 5, HBD 1, PSA 72.05, QED 0.36
Compound (SMILES): Cl.N[C@@H]1[C@H](O)Cc2ccccc2C[C@@H]1O
InChIKey: CQZZFKOFKCKPGN-FOBKSFJMSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica leucyl aminopeptidase using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 193.25, ALogP -0.17, HBA 3, HBD 3, PSA 66.48, QED 0.5
Compound (SMILES): Cl.N[C@H]1Cc2ccccc2C[C@@H](O)C1=O
InChIKey: CTRYLWXDLBCDMT-BAUSSPIASA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica leucyl aminopeptidase using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 191.23, ALogP 0.04, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Cl.N[C@H]1Cc2ccccc2C[C@H](O)C1=O
InChIKey: CTRYLWXDLBCDMT-IYPAPVHQSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica leucyl aminopeptidase using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 191.23, ALogP 0.04, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Cl.N[C@H]1Cc2ccccc2CC(=O)[C@H]1O
InChIKey: WPZZBQXUQWYTOX-ROLPUNSJSA-N
Target: Bacterial leucyl aminopeptidase (SINGLE PROTEIN), Vibrio proteolyticus
UniProt: Q01693
Assay: Inhibition of Aeromonas proteolytica leucyl aminopeptidase using L-leucine para-notroanilide as substrate assessed as release of para-nitroaniline by Dixon plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 191.23, ALogP 0.04, HBA 3, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1F)C2=O
InChIKey: LIYHDAUQJYMJMP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 429.54, ALogP 5.22, HBA 3, HBD 0, PSA 36.44, QED 0.57
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1C#N)C2=O
InChIKey: QSCSYJZGIMURRQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 436.56, ALogP 4.95, HBA 4, HBD 0, PSA 60.23, QED 0.58
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C2=O
InChIKey: SXJKZNCAQMDVGI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.56, ALogP 4.77, HBA 4, HBD 1, PSA 73.74, QED 0.6
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccc(CC(=O)O)cc3)cc1)C2=O
InChIKey: CLRIWODPUANIKM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.59, ALogP 4.7, HBA 4, HBD 1, PSA 73.74, QED 0.57
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3cccc(C(=O)O)c3)cc1)C2=O
InChIKey: CINYUKQRLKHUOZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 455.56, ALogP 4.77, HBA 4, HBD 1, PSA 73.74, QED 0.6
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3C(=O)O)cc1)C2=O
InChIKey: MOYUEIUNXNTSAI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 4.77, HBA 4, HBD 1, PSA 73.74, QED 0.6
Compound (SMILES): Cc1cc(CCCC(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: WJZZEEBJJKGELG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.64, ALogP 5.48, HBA 4, HBD 1, PSA 73.74, QED 0.45
Compound (SMILES): CCOc1ccc(N2CCC3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: KLRMAKIRJONIMW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.5, ALogP 3.81, HBA 4, HBD 0, PSA 45.67, QED 0.79
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(OC(C)C)cc1)C2=O
InChIKey: VLNZDYWRAHVWHB-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 393.53, ALogP 4.2, HBA 4, HBD 0, PSA 45.67, QED 0.76
Compound (SMILES): CCc1ccc(N2CCC3(CCN(Cc4ncccc4C)CC3)C2=O)cc1
InChIKey: KUPRTJHTZJLKLG-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.51, ALogP 3.97, HBA 3, HBD 0, PSA 36.44, QED 0.82
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(C3CCCCC3)cc1)C2=O
InChIKey: GOCKIEUIWACFMQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 417.6, ALogP 5.46, HBA 3, HBD 0, PSA 36.44, QED 0.66
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(N3CCOCC3)cc1)C2=O
InChIKey: UQFSJNNJMWUYQN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.56, ALogP 3.25, HBA 5, HBD 0, PSA 48.91, QED 0.76
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccncc3)cc1)C2=O
InChIKey: AVJLMCNDLBGPGV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 412.54, ALogP 4.47, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3cncnc3)cc1)C2=O
InChIKey: VKZNNPWHZJMMBQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 413.53, ALogP 3.87, HBA 5, HBD 0, PSA 62.22, QED 0.65
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3cnn(C)c3)cc1)C2=O
InChIKey: VBYMYBZARCKRQZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 415.54, ALogP 3.81, HBA 5, HBD 0, PSA 54.26, QED 0.65
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cn1)C2=O
InChIKey: VDLRROZMYVEMMW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.54, ALogP 4.47, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): Cc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)nc1)C2=O
InChIKey: FOFBYGHDKURTMS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.54, ALogP 4.47, HBA 4, HBD 0, PSA 49.33, QED 0.63
Compound (SMILES): COc1cc(-c2ccccc2)ccc1N1CCC2(CCN(Cc3ncccc3C)CC2)C1=O
InChIKey: HSLVPTDERCUBDU-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.58, ALogP 5.08, HBA 4, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): COc1cc(N2CCC3(CCN(Cc4ncccc4C)CC3)C2=O)ccc1-c1ccccc1
InChIKey: ZBQGMESXVAWXBM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 441.58, ALogP 5.08, HBA 4, HBD 0, PSA 45.67, QED 0.55
Compound (SMILES): O=C(NC1CCN(C2CCCCC2)CC1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1
InChIKey: RBMPHTKUOROGNR-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Biacore Assay: The evaluation of the binding affinity (KD) of the compounds of formula (I) to the HSP90 protein was done using Biacore T100.His-HSP90 N-term domain was immobilized by capture of his tag by the Ab previously covalently bound to the chip (CM5) surface. A short cross-linking procedure after HSP90 binding was necessary in order to obtained a more stable signal.The compounds were analyzed using the following running buffer: 20 mM Tris/HCl pH 7.6, 150 mM KCl, 5 mM MgCl2, 0.05% P20 and 1% DMSO. The flow rate was 50 ul/min with and association time of 60 seconds.The cpds were diluted in running buffer from 100x stock solution; the different conc injected were obtained from a sequential dilution in order to have the same DMSO conc. in each sample and avoid any solvent correction.A series of 5 sequential injections of increasing concentrations of compound were performed and the results were analyzed using a method reported in literature (Robert Karlsson et al).
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 522.56, ALogP 4.98, HBA 9, HBD 3, PSA 151.2, QED 0.29
Compound (SMILES): CN1CCC(NC(=O)c2cc(-c3c(O)cc(O)cc3Oc3ccc(N(C)C)cc3)on2)CC1
InChIKey: VUOFPKJWKCCHBI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 3.44, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): CC(C)Nc1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CCN(C)CC3)no2)cc1
InChIKey: PFINYWQVHGQFKS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 466.54, ALogP 4.19, HBA 8, HBD 4, PSA 120.09, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)CSc2ncccn2)cc1Cl
InChIKey: ZQEDEEFNLDNUEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 343.82, ALogP 1.75, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(C(=O)CSc2ncccn2)c1
InChIKey: BWAZRCOFUQSGBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 309.37, ALogP 1.1, HBA 6, HBD 1, PSA 103.01, QED 0.5
Compound (SMILES): CCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: IGZCRYSCXSNMNB-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry
Measurement: Kd <= 10 nM (pChEMBL 8)
Descriptors: MW 385.9, ALogP 2.7, HBA 6, HBD 1, PSA 103.01, QED 0.45
Compound (SMILES): CCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: CEWOTMGGXJSWSS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 351.45, ALogP 2.05, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCCCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: FCMDKUGOIUBLEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 399.93, ALogP 3.1, HBA 6, HBD 1, PSA 103.01, QED 0.42
Compound (SMILES): CCCCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: HIYNXKSGYONSGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 365.48, ALogP 2.44, HBA 6, HBD 1, PSA 103.01, QED 0.44
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: JGNLEKQOGRGZBT-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by isothermal titration calorimetry
Measurement: Kd = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 373.84, ALogP 1.35, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): Cc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: NYRNFJQJOXIJHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 339.4, ALogP 0.7, HBA 6, HBD 2, PSA 122.98, QED 0.47
Compound (SMILES): Cc1nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: CWKSXTMMSXHYOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.97, ALogP 2.94, HBA 6, HBD 2, PSA 122.98, QED 0.32
Compound (SMILES): Cc1nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c(=O)c1Cc1ccccc1
InChIKey: RZGJOMPTDIVYQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 429.52, ALogP 2.29, HBA 6, HBD 2, PSA 122.98, QED 0.34
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: UQSDZUHDXPHIEP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 401.9, ALogP 2, HBA 6, HBD 2, PSA 122.98, QED 0.42
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: JUIQIWDOYNVARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.45, ALogP 1.34, HBA 6, HBD 2, PSA 122.98, QED 0.43
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: SBLJMFBUFDTJKU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.92, ALogP 2.34, HBA 6, HBD 2, PSA 122.98, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: YHQZFYXGMMVVGP-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 381.48, ALogP 1.69, HBA 6, HBD 2, PSA 122.98, QED 0.46
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)[nH]c1=O
InChIKey: LCFYOXFUBTVVRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 76.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 431.88, ALogP 1.22, HBA 8, HBD 2, PSA 149.28, QED 0.29
Compound (SMILES): CCOC(=O)c1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)[nH]c1=O
InChIKey: WVFQNCZNCJDNCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 397.43, ALogP 0.57, HBA 8, HBD 2, PSA 149.28, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)n1
InChIKey: XWPREILQIYDJMT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 371.87, ALogP 2.37, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(C)nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)n1
InChIKey: IJMXBTRCOPBDDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 1.72, HBA 6, HBD 1, PSA 103.01, QED 0.51
Compound (SMILES): CCc1cnc(SCC(=O)c2ccc(S(N)(=O)=O)c(Cl)c2)nc1
InChIKey: YNUNYZNGCFZWEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 2.08 nM (pChEMBL 8.680000305175781)
Descriptors: MW 371.87, ALogP 2.31, HBA 6, HBD 1, PSA 103.01, QED 0.47
Compound (SMILES): CCc1cnc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc1
InChIKey: DCKYAWSZZLXHQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to human recombinant carbonic anhydrase 13 by thermal shift assay
Measurement: Kd = 556 nM (pChEMBL 6.25)
Descriptors: MW 337.43, ALogP 1.66, HBA 6, HBD 1, PSA 103.01, QED 0.49
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1N1CCC2(CCN(Cc3ncccc3C)CC2)C1=O
InChIKey: UFHQKDPXENKNDI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 425.58, ALogP 5.38, HBA 3, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): Cc1ccccc1CN1C(=O)NC2(CCN(Cc3ccccn3)CC2)C1=O
InChIKey: HQCLENSXWMVOEV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.45, ALogP 2.48, HBA 4, HBD 1, PSA 65.54, QED 0.85
Compound (SMILES): Cn1ccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: QFZKAEGCEQQJEP-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 400.53, ALogP 4.11, HBA 4, HBD 0, PSA 41.37, QED 0.66
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)CCC12CCN(Cc1ccccc1)CC2
InChIKey: IDWHOAFVIAQOQM-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.53, ALogP 5.37, HBA 2, HBD 0, PSA 23.55, QED 0.59
Compound (SMILES): Cc1ccncc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: VROSYVFLYRHCSS-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 5.08, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): Cc1ncccc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: FFJKQAMKNQRZOD-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.55, ALogP 5.08, HBA 3, HBD 0, PSA 36.44, QED 0.6
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)CCC12CCN(Cc1ccccn1)CC2
InChIKey: HMHNVIIXIHOLFQ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.52, ALogP 4.77, HBA 3, HBD 0, PSA 36.44, QED 0.64
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)CCC12CCN(Cc1ncccc1Cl)CC2
InChIKey: SPFNVSOMAOAENZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 431.97, ALogP 5.42, HBA 3, HBD 0, PSA 36.44, QED 0.55
Compound (SMILES): O=C1N(c2ccc(-c3ccccc3)cc2)CCC12CCN(Cc1ncccc1C(F)(F)F)CC2
InChIKey: DPGPYHZWVFXOFA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 465.52, ALogP 5.79, HBA 3, HBD 0, PSA 36.44, QED 0.49
Compound (SMILES): COc1cccnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: UIIICIGAAXNECR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 427.55, ALogP 4.78, HBA 4, HBD 0, PSA 45.67, QED 0.59
Compound (SMILES): Cc1cc(CC(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: SWVSXROHTLOYFE-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 469.59, ALogP 4.7, HBA 4, HBD 1, PSA 73.74, QED 0.57
Compound (SMILES): Cc1cc(CCC(=O)O)cnc1CN1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)C2=O
InChIKey: AKSWRCRVZRGSKR-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.61, ALogP 5.09, HBA 4, HBD 1, PSA 73.74, QED 0.51
Compound (SMILES): O=c1[nH]ccc(-c2ccc(F)cc2)c1O
InChIKey: GXDOWNQTKLTXEW-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=c1[nH]cc(-c2ccc(F)cc2)cc1O
InChIKey: QERVZZFDZPKURK-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)ccc1O
InChIKey: OJABDQKOFXSSLP-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 55200 nM (pChEMBL 4.260000228881836)
Descriptors: MW 205.19, ALogP 1.89, HBA 2, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): O=c1[nH]c(-c2ccc(F)cc2)c(-c2ccc(-c3nnn[nH]3)cc2)cc1O
InChIKey: WACGMDCXKWKGHR-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A/Puerto Rico/8/34 (H1N1) PA N-terminal domain endonuclease activity expressed in Escherichia coli BL21 (RIL) cells using (6-FAM)TGGCAATATCAGCTCCACA(MGBNFQ) as substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 349.33, ALogP 2.73, HBA 5, HBD 3, PSA 107.55, QED 0.53
Compound (SMILES): c1ccc([C@]2(CCNCc3ccc4ccccc4c3)CCOC3(CCCC3)C2)nc1
InChIKey: DGZHRGMHMQHYGA-AREMUKBSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.57, ALogP 5.78, HBA 3, HBD 1, PSA 34.15, QED 0.53
Compound (SMILES): c1ccc([C@]2(CCNCC3CCCC3)CCOC3(CCCC3)C2)nc1
InChIKey: BXNSOLGZCCPCHT-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 342.53, ALogP 4.61, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): Cc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: HBGXISQFYOPFQK-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 370.56, ALogP 4.99, HBA 4, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): Cc1csc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: PRBMCNUQSIUDRH-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.56, ALogP 4.99, HBA 4, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): Cc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)s1
InChIKey: ZQWLJMFFLMCLNJ-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 370.56, ALogP 4.99, HBA 4, HBD 1, PSA 34.15, QED 0.73
Compound (SMILES): Cc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)o1
InChIKey: FSOUBXJSRHPTCP-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 354.49, ALogP 4.52, HBA 4, HBD 1, PSA 47.29, QED 0.77
Compound (SMILES): Cc1cc(C)c(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)s1
InChIKey: NAZIESBCQZVJBQ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.59, ALogP 5.3, HBA 4, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)sc1C
InChIKey: RLMOTQVLMGTZLD-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 384.59, ALogP 5.3, HBA 4, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)oc1C
InChIKey: BKHDQINKYHBACN-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 368.52, ALogP 4.83, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): COc1ccsc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: DMNOVGJWPASQDL-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 386.56, ALogP 4.69, HBA 5, HBD 1, PSA 43.38, QED 0.7
Compound (SMILES): Fc1ccc([C@]2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-HSZRJFAPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Fc1ccc([C@@]2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-QHCPKHFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCCC3)C2)cc1
InChIKey: MWIZPYXPWIRFRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 381.54, ALogP 5.76, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
InChIKey: XCESYEVAPKMFLS-GBXCKJPGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 381.54, ALogP 5.93, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): C[C@@H](NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
InChIKey: XCESYEVAPKMFLS-HYBUGGRVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.54, ALogP 5.93, HBA 2, HBD 1, PSA 21.26, QED 0.67
Compound (SMILES): CC(C)(NCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1)c1ccccc1
InChIKey: VIIYRFURDGPBPQ-RUZDIDTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 395.56, ALogP 6.1, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): c1ccc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): c1ccc(CNCC[C@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIKey: XESNQMLFTITTNJ-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.51, ALogP 4.62, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): Clc1ccccc1CNCC[C@@]1(c2ccccn2)CCOC2(CCCC2)C1
InChIKey: SSGWYKGZPWBEGP-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 384.95, ALogP 5.28, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): Clc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIKey: WFDROGGCSKQUSJ-JOCHJYFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 384.95, ALogP 5.28, HBA 3, HBD 1, PSA 34.15, QED 0.69
Compound (SMILES): c1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)nc1
InChIKey: QTTLYAYDYSSEDX-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.49, ALogP 4.02, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): c1ccc([C@]2(CCNCc3cccnc3)CCOC3(CCCC3)C2)nc1
InChIKey: BMMVFQHOKOLWTG-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.49, ALogP 4.02, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): c1ccc([C@]2(CCNCc3ccncc3)CCOC3(CCCC3)C2)nc1
InChIKey: JFQPNFSTVYDTOO-OAQYLSRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.49, ALogP 4.02, HBA 4, HBD 1, PSA 47.04, QED 0.8
Compound (SMILES): c1ccc([C@]2(CCNCc3cnccn3)CCOC3(CCCC3)C2)nc1
InChIKey: RGZVCOKHHUZDOY-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 352.48, ALogP 3.41, HBA 5, HBD 1, PSA 59.93, QED 0.81
Compound (SMILES): c1ccc([C@]2(CCNCc3ccncn3)CCOC3(CCCC3)C2)nc1
InChIKey: VBTJHVMNANMMQU-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 352.48, ALogP 3.41, HBA 5, HBD 1, PSA 59.93, QED 0.81
Compound (SMILES): c1ccc([C@]2(CCNCc3cccs3)CCOC3(CCCC3)C2)nc1
InChIKey: PJLIHYXPEOMIMJ-HXUWFJFHSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of human Cav 1.2 ion channel expressed in HEK293 cells by whole-cell patch clamp technique
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): c1ccc([C@]2(CCNCc3ccsc3)CCOC3(CCCC3)C2)nc1
InChIKey: JTXOJTRNUCFUMJ-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 356.54, ALogP 4.68, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC[C@]1(C)CC(CCNCc2ccccc2O)(c2ccc(C)cc2)CCO1
InChIKey: AZZXQPIFKYDBCE-MIHMCVIASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.53, ALogP 5.1, HBA 3, HBD 2, PSA 41.49, QED 0.67
Compound (SMILES): Cc1ccc(C2(CCNCc3ccccc3O)CCOCC2)cc1
InChIKey: LTMIHESIYCDCMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.45, ALogP 3.93, HBA 3, HBD 2, PSA 41.49, QED 0.79
Compound (SMILES): CC[C@]1(C)CC(CCNCc2ccccc2O)(c2ccc(F)cc2)CCO1
InChIKey: GNRUCBIEUBRFDK-WTQRLHSKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 371.5, ALogP 4.93, HBA 3, HBD 2, PSA 41.49, QED 0.68
Compound (SMILES): CC1(C)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIKey: CUCKSFZHRXPXND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by fluorescence assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 341.47, ALogP 4.83, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): CCC1(CC)CC(CCNCc2ccccc2)(c2ccc(F)cc2)CCO1
InChIKey: STWFUAGIYHEJBN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 369.52, ALogP 5.61, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): Fc1ccc(C2(CCNCc3ccccc3)CCOC3(CCCC3)C2)cc1
InChIKey: NBXSEADGQTYSNU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in HEK293 cells assessed as beta-arrestin recruitment by chemiluminescence assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 367.51, ALogP 5.37, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): Cl.N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCCc2ccc(Cl)cc2)n1-c1ccccc1
InChIKey: MVBKXOOOVVKNHA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 593.18, ALogP 7.85, HBA 8, HBD 2, PSA 63.56, QED 0.19
Compound (SMILES): Cl.N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCc2cccnc2)n1-c1ccccc1
InChIKey: NGIBAMLTQPKNMS-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 545.7, ALogP 6.55, HBA 9, HBD 2, PSA 76.45, QED 0.23
Compound (SMILES): CN1CCN(CCCNc2nc3c(c(=N)n2-c2ccccc2)c(=S)n(-c2ccccc2)c(=S)n3-c2ccccc2)CC1.Cl
InChIKey: MJDLXDZAVRYQCC-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 594.81, ALogP 5.59, HBA 10, HBD 2, PSA 70.04, QED 0.18
Compound (SMILES): Cl.N=c1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(NCCN2CCCCC2)n1-c1ccccc1
InChIKey: LKYRAZZUKVNZBT-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 565.77, ALogP 6.44, HBA 9, HBD 2, PSA 66.8, QED 0.22
Compound (SMILES): CCCCN(CCCC)CCCNc1nc2c(c(=N)n1-c1ccccc1)c(=S)n(-c1ccccc1)c(=S)n2-c1ccccc1.Cl
InChIKey: GOUZZFFXZABSPX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha-mediated relaxation of supercoiled pBR322 after 1 hr by ethidium bromide staining
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 623.9, ALogP 8.25, HBA 9, HBD 2, PSA 66.8, QED 0.1