lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1450.67
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JPSNCFIAJUMDJJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by fluorescence-polarization binding assay
Measurement: IC50 > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 516.79, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by fluorescence-polarization binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of human CDK6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 5 mins followed by substrate addition measured for 20 mins by spectrophotometric method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): O=C1C=CCC(/C=C/c2ccccc2)O1
InChIKey: RLGHFVLWYYVMQZ-MDZDMXLPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2 mutant JAK2V617F: dose response cell-based high throughput screening assay for inhibitors of parental Ba/F3 cell viability. (Class of assay: confirmatory) [Related pubchem assays: 1446 (Primary screen.), 1486 (Counterscreen in triplicate.), 1691 (Dose response.)]
Measurement: IC50 = 8516 nM (pChEMBL 5.070000171661377)
Descriptors: MW 200.24, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.69
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C3CCC2CN(c2ncc4ccc(F)cc4n2)CC3)c1
InChIKey: NWJKCXUCJNGHMP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 457.51, ALogP 3.54, HBA 7, HBD 0, PSA 80.04, QED 0.47
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO-K1 cells after 1 hr by scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1381.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1358.58
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: YDLLMSIGAKQIBS-KENXXWGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1408.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 1450.67
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by fluorescence-polarization binding assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by fluorescence-polarization binding assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): O=C(NCCO)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: JPSNCFIAJUMDJJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 516.79, ALogP 4.36, HBA 6, HBD 3, PSA 117.62, QED 0.41
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured at 1 min for 10 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]ZM241385 from human adenosine A2B receptor expressed in CHO cells after 1 hr by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1381.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of Eu-NDP-alphaMSH from human MC4 receptor expressed in human HEK293 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1385.94
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CSSC[C@@H](N)C1=O
InChIKey: OYHTUAKSBPLZSH-LTIDWATBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1358.58
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 1450.67
Compound (SMILES): Cc1ccccc1C(=O)c1c[nH]c(C(=O)NCc2ccco2)c1
InChIKey: UTEGJWUIPAWNBB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.34, ALogP 3.08, HBA 3, HBD 2, PSA 75.1, QED 0.71
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): O=C(O)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: GQLXQNMFKWOOSD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 473.72, ALogP 5.33, HBA 5, HBD 2, PSA 105.59, QED 0.5
Compound (SMILES): Cc1ncccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: WPZKKCHLDQPKDF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs in presence of 5% human serum albumin
Measurement: Ki = 1259 nM (pChEMBL 5.900000095367432)
Descriptors: MW 444.73, ALogP 5.34, HBA 5, HBD 1, PSA 81.18, QED 0.57
Compound (SMILES): O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl
InChIKey: XOLGJVQMYMQCNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 429.14, ALogP 4.17, HBA 4, HBD 0, PSA 54.45, QED 0.69
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12
InChIKey: CPBGMRFHFZVCLS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to adenosine A3 receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 373.44, ALogP 2.66, HBA 7, HBD 1, PSA 89.35, QED 0.74
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WVNNVFIQARDNCG-SXACLTSNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1381.65
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC1=O
InChIKey: YCEIOOXEUSAMIZ-RUJSPISNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1385.94
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1450.67
Compound (SMILES): O=C(O)c1ccccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: OIGUMNDUYFBXEM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]CCR2-RA from Flag-tagged CCR2 (unknown origin) expressed in CHO cell membrane assessed as inhibition constant incubated for 120 mins
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 472.73, ALogP 5.94, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 55.42 nM (pChEMBL 7.260000228881836)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JMDKMESJXNSGPX-PVDMSZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1478.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK-8(SO3) from human CCK1 receptor expressed in human HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1450.67
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TVINVHGLLFLSBP-XDVIOIQHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 1419.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZUUGDHAKGUQZKD-IDLZVHLMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1457.66
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZZVLKHHSRQKCEV-DVZSIOPJSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1507.72
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AHRZYQWKXXBNHK-UGUSKUCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1535.78
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NENKRICCIWXRGU-KGPNUUHGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]CCK-8(SO3) from human CCK2 receptor expressed in human HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1450.67
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) measured by spectrophotometric analysis
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity towards human ADRA2A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOR (unknown origin) using xanthine as substrate incubated for 3 mins followed by xanthine addition by spectroscopy based analysis
Measurement: IC50 = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of Bovine milk XO using xanthine as substrate assessed as decrease in uric acid level measured after 30 mins by microplate reader analysis
Measurement: IC50 = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of XOD (unknown origin) using xanthine as substrate preincubated for 30 mins followed by xanthine addition measured after 30 mins by microplate reader
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 90.57 nM (pChEMBL 7.039999961853027)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase by spectrophotometry
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase using xanthine as substrate at 30 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate assessed as decrease in uric acid formation preincubated for 5 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO using xanthine as substrate after 120 mins by spectrophotometric analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to 20 mins by membrane vesicle transport assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: ATP-binding cassette sub-family C member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15439
Assay: Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and GSH measured after 20 mins by membrane vesicle transport assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91
Compound (SMILES): Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
InChIKey: BQSJTQLCZDPROO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 316.38, ALogP 3.72, HBA 5, HBD 1, PSA 83.21, QED 0.91