lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1c2ncc(CSc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: TYPYIAOCHCKFIA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 410.93, ALogP 5.17, HBA 5, HBD 0, PSA 49.33, QED 0.44
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COCCc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: IFHBUYGFCSEHIF-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 492.96, ALogP 3.88, HBA 7, HBD 2, PSA 106.34, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2ccc(OCC(CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1
InChIKey: ITDDXQSXMTUIFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.47, ALogP 2.92, HBA 8, HBD 2, PSA 130.13, QED 0.31
Compound (SMILES): O=C(NO)C(CCn1c(=O)[nH]c2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: XYVVUCAHUUIYFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.48, ALogP 2.95, HBA 6, HBD 3, PSA 113.42, QED 0.29
Compound (SMILES): O=C(NO)C(CCCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: QYMKPTMAFMKKTC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.49, ALogP 3.93, HBA 5, HBD 2, PSA 95.94, QED 0.3
Compound (SMILES): CCO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCCSc2ccccc2)C1C
InChIKey: CUHAMGYOMBKPLA-HTXNQAPBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 375.49, ALogP 4.51, HBA 6, HBD 1, PSA 68.12, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: CVDJCAGQJXAZJI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against Src-transformed rat2 fibroblast cells
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 532.48, ALogP 6.58, HBA 6, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VGAPHGIXAQRVAL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 464.91, ALogP 3.7, HBA 7, HBD 2, PSA 106.34, QED 0.3
Compound (SMILES): CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
InChIKey: CURUTKGFNZGFSE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 309.49, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): O=C(NO)C(CCn1ncc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: YMFBAKCSKQKFMX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.48, ALogP 3.65, HBA 6, HBD 2, PSA 93.45, QED 0.33
Compound (SMILES): O=C(NO)C(CCn1nnc2ccccc2c1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: PRCRNUDMWULKSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.46, ALogP 3.05, HBA 7, HBD 2, PSA 106.34, QED 0.33
Compound (SMILES): CCN1c2ncc(CNc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: FDYOAZVTGXEWGH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase P236L
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 393.88, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): CCN1c2ncc(COc3ccccc3)cc2C(=O)N(C)c2ccc(Cl)nc21
InChIKey: LOWZYNIZJZKVGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase K103N
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.86, ALogP 4.46, HBA 5, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): COc1ccccc1CCN
InChIKey: WSWPCNMLEVZGSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against rat 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.2, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(OCCN3CCCCC3)cc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: KSLUOGMHCJCRLQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 632.58, ALogP 5.15, HBA 7, HBD 2, PSA 108.41, QED 0.22
Compound (SMILES): CN1C(=O)N(CCC(COc2ccc(-c3ccccc3)cc2)C(=O)NO)C(=O)C1(C)C
InChIKey: YUYXLIRWRFFNDS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 425.49, ALogP 2.92, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2S1(=O)=O)COc1ccc(-c2ccccc2)cc1
InChIKey: KFTWEWMQNRZZNL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 466.51, ALogP 3.09, HBA 6, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CC(C)CC(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: NUEXSSWTCJYNJY-DKTYTTGXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of Caspase-7 enzyme
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 413.47, ALogP 1.53, HBA 6, HBD 4, PSA 116.76, QED 0.49
Compound (SMILES): CCN(CC)CC#CCN(c1c(C)cc(Br)cc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AWDZLFOJMUGNPS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): O=C(NO)C(CCN1C(=O)c2ccccc2C1=O)COc1ccc(-c2ccccc2)cc1
InChIKey: VVZTYGQJDUUATC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 430.46, ALogP 3.54, HBA 5, HBD 2, PSA 95.94, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: WIYBIQZLIVGWQF-JOHXPNBHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YWBHFKDQAJYPNQ-JOHXPNBHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: KGHGMUBHFANXGE-JOHXPNBHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory concentration against caspase-7
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 426.47, ALogP 1.69, HBA 6, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CC1C2Cc3ccc(F)cc3C1(C)CCN2Cc1ccccc1
InChIKey: GMSWWAYLXZJZCL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 309.43, ALogP 4.55, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1C2
InChIKey: WOUIJACXIRZSFY-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 311.21, ALogP 4.74, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC1C2Cc3ccc(O)cc3C1(C)CCN2Cc1ccccc1
InChIKey: RPMPAQXGZYLEST-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.44, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(O)c(Br)cc3CC1C2C
InChIKey: YTONQGWHDGBSSY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity was measured on Sigma receptor type 2 using [3H]- DTG as radioligand
Measurement: Ki = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 364.33, ALogP 4.65, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccccn1
InChIKey: GVKFCKWGWXJWMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 257.36, ALogP 2.61, HBA 2, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCC/C(C(=O)O)=C(\C)C(=O)O
InChIKey: ULSDRNDLXFVDED-MSUUIHNZSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 326.48, ALogP 5.56, HBA 2, HBD 2, PSA 74.6, QED 0.3
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1CC
InChIKey: NNADEQPEAWEFMV-WYMLVPIESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 267.32, ALogP 2.74, HBA 5, HBD 1, PSA 68.12, QED 0.63
Compound (SMILES): CC(C)=CCN1CCC2(C)c3cc(F)ccc3CC1C2C
InChIKey: SHBWFWVQWMKEMZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 287.42, ALogP 4.32, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Nn1nnc2ccccc21
InChIKey: JCXKHYLLVKZPKE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 134.14, ALogP 0.15, HBA 4, HBD 1, PSA 56.73, QED 0.52
Compound (SMILES): CC1C2Cc3ccc(Cl)cc3C1(C)CCN2Cc1ccccc1
InChIKey: SFRKZPDHORQPCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at Sigma receptor type 2 on rat liver membranes receptor by [3H]DTG displacement.
Measurement: Ki = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 325.88, ALogP 5.06, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: WWJXDXQVSFLZSC-AMVUTOCUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.59, ALogP 3.05, HBA 5, HBD 2, PSA 104.81, QED 0.43
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(CCCc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KFSSAMTWPDRZDV-GEVKEYJPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Affinity for cysteine protease (Cruzipain) of Chagas' disease
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 527.62, ALogP 3.44, HBA 5, HBD 2, PSA 104.81, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: JLDMZWPPTDNQSP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.75, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCC[N+]1([O-])CCOCC1)C(C)C
InChIKey: NQWDFBBAJJYDSQ-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 802.11, ALogP 4.69, HBA 9, HBD 4, PSA 161.52, QED 0.05
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ncccn4)CC3)c[nH]2)cc1
InChIKey: OTVQCHUIPJYASM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 320.4, ALogP 2.19, HBA 5, HBD 1, PSA 60.94, QED 0.8
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N1CCOCC1)C(C)C
InChIKey: FSWKVLMGGQICRS-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 800.14, ALogP 5.06, HBA 9, HBD 4, PSA 141.7, QED 0.11
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NC1CC(=O)N(Cc2ccccc2)CC1=O)OCc1ccccc1
InChIKey: KYIOYAKHUFJXLN-BBMPLOMVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Affinity for human Cathepsin L
Measurement: Ki = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.57, ALogP 3.01, HBA 5, HBD 2, PSA 104.81, QED 0.47
Compound (SMILES): Cc1cc2c(s1)Nc1ccccc1N=C2N1CCNCC1
InChIKey: FHPIXVHJEIZKJW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: In vitro binding affinity of compound against histamine H1 neuronal receptor
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 298.42, ALogP 3.1, HBA 5, HBD 2, PSA 39.66, QED 0.78
Compound (SMILES): c1ccc(CC2CCN(CCOc3ccccc3)CC2)cc1
InChIKey: HRBKFQYSVXXYDE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor (unknown origin) assessed as inhibition constant by scintillation counting analysis
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: GJAYJBGLRYDTKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.86, ALogP 2.88, HBA 4, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Nc1cc(OCCNCc2ccccc2)ccc1Cl
InChIKey: MSJYXZAZPCPYHS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 276.77, ALogP 3.09, HBA 3, HBD 2, PSA 47.28, QED 0.63
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3sc(CO)cc32)CC1
InChIKey: FPDIERBPQFAFSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 328.44, ALogP 2.62, HBA 6, HBD 2, PSA 51.1, QED 0.84
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIKey: FKDHVFZSRUETTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 336.26, ALogP 3.37, HBA 2, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): Oc1ccc(OCCNCc2ccccc2)cc1
InChIKey: JADOYZZQMNOBML-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned dopamine (hD4.4) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): Oc1ccccc1OCCNCc1ccccc1
InChIKey: VNAZBTWTBGIYND-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 281.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 243.31, ALogP 2.56, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): COc1ccc(-n2nc(C)c3c(=O)oc4ccccc4c32)cc1
InChIKey: PKYREBDGJZHJCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.45, HBA 5, HBD 0, PSA 57.26, QED 0.53
Compound (SMILES): Cc1c2c(=O)oc3ccccc3c2nn1-c1ccccc1
InChIKey: VJSRCIFAUSKZHJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 593.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccn4)CC3)c[nH]2)cc1
InChIKey: RGUPPVFDUJOBQL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.41, ALogP 2.79, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1F
InChIKey: ORNYDPYZWVONOG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 344.43, ALogP 2.43, HBA 5, HBD 2, PSA 67.43, QED 0.72
Compound (SMILES): Oc1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: MKDLAVWJHBTGFQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human cloned Dopamine receptor D4.4 expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 91.8 nM (pChEMBL 7.039999961853027)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2c1c(=O)oc1ccccc12
InChIKey: MDCDQTYITMCZET-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.74, ALogP 4.09, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): Oc1ccccc1N1CCN(Cc2ccccc2)CC1
InChIKey: FPVKDWNGSLXDRY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 268.36, ALogP 2.71, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): c1ccc(CN2CCN(c3ccccc3)CC2)cc1
InChIKey: VEJWDLHOLWGRLH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 252.36, ALogP 3.01, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: WFCIXKAZBUIFTR-PKIMSIDOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity towards Somatostatin receptor type 5 (hsst5)
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 645.81, ALogP 4.7, HBA 8, HBD 5, PSA 167.6, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C
InChIKey: YCNOPQUENLJLNF-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 772.08, ALogP 4.28, HBA 9, HBD 4, PSA 141.7, QED 0.12
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2ccccc2)ccc1F
InChIKey: HEHPXIHFYMLODY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 338.4, ALogP 2.37, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): S=C(NCCCc1c[nH]cn1)NCCCN(Cc1ccc(Cl)c(Cl)c1)c1ccc(Br)cn1
InChIKey: UREJDUPKGMFJRU-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease: Primary Screen Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 2101 ]
Measurement: Potency = 579.3 nM (pChEMBL 6.239999771118164)
Descriptors: MW 556.36, ALogP 5.37, HBA 4, HBD 3, PSA 68.87, QED 0.22
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OC
InChIKey: GMGARXSMYFVUCD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.54, ALogP 3.26, HBA 6, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCc1ccccn1)C(C)C
InChIKey: RPQFOGSNYUPJAG-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 764.06, ALogP 5.59, HBA 8, HBD 4, PSA 142.12, QED 0.11
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc([N+](=O)[O-])cc4)CC3)c2cc1OC
InChIKey: ZIFCMJKHIXABHJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.44, ALogP 2.91, HBA 8, HBD 1, PSA 122.96, QED 0.48
Compound (SMILES): c1ccc(CNCCOc2ccccc2)cc1
InChIKey: XTNXLNGNJZRBRW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 227.31, ALogP 2.86, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): CS(=O)(=O)Nc1cccc(OCCNCc2ccccc2)c1
InChIKey: ZMVMIDCCNZYMFG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.41, ALogP 2.23, HBA 4, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): Cc1ccc(CC2(O)CCN(CCOc3ccc(O)cc3)CC2)cc1
InChIKey: VKMFDKYCIKEDMR-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: In vitro inhibitory concentration against NMDA responses at NR1A/2C receptors expressed in Xenopus oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.45, ALogP 3.15, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccccc12
InChIKey: XQVHTRBZHCYIDD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 276.3, ALogP 3.44, HBA 4, HBD 0, PSA 48.03, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(OCCNCc2cccs2)ccc1Cl
InChIKey: RGVJFPMOLSXLGJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human cloned dopamine (hD3) receptor expressed in CHO cells using [3H]spiperone as radioligand
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 360.89, ALogP 2.94, HBA 5, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1
InChIKey: FRZNJFWQVYAVCE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 477.61, ALogP 4.83, HBA 6, HBD 2, PSA 80.65, QED 0.51
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: XPAHSKSBHMOJNZ-DIAUVYRXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Plasma renin inhibitory activity was evaluated in lyophilized human plasma with 0.1%EDTA
Measurement: IC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 1465.72
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cccc(Cl)c1)Oc1ccccc1-3
InChIKey: WCWNFANFHMNQEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN1C2CCC1C(c1cc(C(C)(C)C)no1)C(c1ccc(Cl)cc1)C2
InChIKey: MCXVQEGECPBTDZ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 3807 nM (pChEMBL 5.420000076293945)
Descriptors: MW 358.91, ALogP 5.36, HBA 3, HBD 0, PSA 29.27, QED 0.72
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)c[nH]2)cc1
InChIKey: PORLBUSMWVWYQB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Antagonist activity at dopamine D4 receptor
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 318.42, ALogP 3.4, HBA 3, HBD 1, PSA 35.16, QED 0.8
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccncc1)C(C)C
InChIKey: RKLFVAQTVCZJCS-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1cccnc1)C(C)C
InChIKey: ZCTACFQVPLBIDT-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCc1ccccn1)C(C)C
InChIKey: NQCRFBCLDYCVON-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested in vitro for its ability to inhibit the dog plasma renin
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 750.04, ALogP 5.55, HBA 8, HBD 4, PSA 142.12, QED 0.12
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)C)no2)N3C)cc1
InChIKey: NNUGMIGHMIYPID-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 324.47, ALogP 4.84, HBA 3, HBD 0, PSA 29.27, QED 0.81
Compound (SMILES): COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC
InChIKey: ORRFUYVNMZSYIC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of Colony stimulating factor 1 receptor (CSF-1R) autophosphorylation
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.55, ALogP 2.98, HBA 8, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): O=C(c1ccc2c(c1)OCO2)N1CCCCC1
InChIKey: BXBNADAPIHHXJQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 233.27, ALogP 2.04, HBA 3, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): CCc1cc(C2C(c3ccc(C)cc3)CC3CCC2N3C)on1
InChIKey: JZWBQZKHNDUSFQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 310.44, ALogP 4.28, HBA 3, HBD 0, PSA 29.27, QED 0.85
Compound (SMILES): CCc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: ZJSJRAMPYCUPKH-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.86, ALogP 4.62, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2ccno2)N3C)cc1
InChIKey: LLTFLCBWDZIXGL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 282.39, ALogP 3.72, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): CN1C2CCC1C(c1ccno1)C(c1ccc(Cl)cc1)C2
InChIKey: OOCVKMWYXDRARP-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 302.8, ALogP 4.06, HBA 3, HBD 0, PSA 29.27, QED 0.84
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(C(C)(C)C)no2)N3C)cc1
InChIKey: OEUNHOYSAHYKJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards serotonin transporter 5-HTT was determined using [3H]paroxetine radioligand.
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 338.5, ALogP 5.01, HBA 3, HBD 0, PSA 29.27, QED 0.77
Compound (SMILES): Cc1cc(C2C(c3ccc(Cl)cc3)CC3CCC2N3C)on1
InChIKey: WLNOBDJFKJQIMO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.83, ALogP 4.37, HBA 3, HBD 0, PSA 29.27, QED 0.82
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC
InChIKey: INTPTKHSGKBHHW-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor alpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.54, ALogP 4.79, HBA 7, HBD 1, PSA 89.05, QED 0.42
Compound (SMILES): COc1cc(CCN)c2c(c1OC)OCC2
InChIKey: GGGQVCBWGWDHMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand
Measurement: Ki = 118.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 223.27, ALogP 1.14, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1c2c(c(CCN)c3c1OCC3)CCO2
InChIKey: NZPLNCQAEYLYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at cloned human 5-hydroxytryptamine 2A receptor using [3H]-Ketanserin radioligand
Measurement: Ki = 4443 nM (pChEMBL 5.349999904632568)
Descriptors: MW 235.28, ALogP 1.07, HBA 4, HBD 1, PSA 53.71, QED 0.85
Compound (SMILES): CCOc1c(OC)cc(CCN)cc1OC
InChIKey: RHOGRSKNWDNCDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI radioligand
Measurement: Ki = 177.2 nM (pChEMBL 6.75)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.8
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 15.31 nM (pChEMBL 7.820000171661377)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)c1cc(/N=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-MRCUWXFGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1cc(Cl)cc(Cl)c1)Oc1ccccc1-3
InChIKey: DTIMQMAYRMJPRM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity was determined in Human androgen receptor(hAR) of CV-1 cells in cotransfection assay.
Measurement: IC50 = 1089 nM (pChEMBL 5.960000038146973)
Descriptors: MW 422.36, ALogP 7.75, HBA 2, HBD 1, PSA 21.26, QED 0.43
Compound (SMILES): Cc1ccc(C2CC3CCC(C2c2cc(-c4ccccc4)no2)N3C)cc1
InChIKey: SSEYJTZXHQMBJU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter was determined using [3H]nisoxetine radioligand.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 358.49, ALogP 5.38, HBA 3, HBD 0, PSA 29.27, QED 0.63
Compound (SMILES): O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIKey: ULTTYPMRMMDONC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.38, ALogP 3.41, HBA 6, HBD 5, PSA 121.46, QED 0.41
Compound (SMILES): O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: LULATDWLDJOKCX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H2O2/Tyr/LPO assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 275.26, ALogP 2.11, HBA 5, HBD 5, PSA 110.02, QED 0.55
Compound (SMILES): O=C(O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: XGAACHAKZZGIBP-VIZOYTHASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.24, ALogP 2.25, HBA 5, HBD 4, PSA 110.35, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: LSTJJGABMCAEID-PNDQWXMRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DOIAAMNEXGWYFQ-JOHXPNBHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 444.55, ALogP 2.6, HBA 6, HBD 3, PSA 104.73, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccnc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: MMLSITAQXAJIKI-MBFMUOJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1nccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: XIXLDPQKLDUHOJ-MBFMUOJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): COc1ccc2sc3c(c2c1)SCCNC3=O
InChIKey: KGMSYXGSYGEHIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Inhibition of PKD1 autophosphorylation at Ser916 in human PMA-induced LNCAP cells by Western blotting
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 265.36, ALogP 2.75, HBA 4, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccccc1OCc1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UVNUKWQAHJOJOZ-NHDFCTKWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 470.52, ALogP 1.93, HBA 7, HBD 3, PSA 123.19, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: IQUVUZFLISFKHB-DXLHLIRXSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 360.41, ALogP 0.98, HBA 5, HBD 3, PSA 104.73, QED 0.5
Compound (SMILES): Cc1ccc(OCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CC(=O)OC2O)c(C23CC4CC(CC(C4)C2)C3)c1
InChIKey: BHKJFXIFSPGOKG-IWFAQAQTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 512.65, ALogP 3.12, HBA 6, HBD 3, PSA 113.96, QED 0.44
Compound (SMILES): O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1
InChIKey: NVAYQDCPVGCOHV-MRXNPFEDSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Affinity for porcine tumor necrosis factor alpha converting enzyme (TACE)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.42, ALogP 1.55, HBA 5, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(Oc2ccccc2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: YPDLHOCWYZLMQS-ZRENRBBTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 456.5, ALogP 2.14, HBA 7, HBD 3, PSA 123.19, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1ccc(C2CCCC2)cc1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UNPCCXYBLKSDAQ-GVLQVIKUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.52, ALogP 2, HBA 6, HBD 3, PSA 113.96, QED 0.51
Compound (SMILES): N=C(N)c1ccc2nc(Cc3nc4ccc(C(=N)N)cc4[nH]3)[nH]c2c1
InChIKey: QZKOOEFIMWKZPK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 332.37, ALogP 1.6, HBA 4, HBD 6, PSA 157.1, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)CCOc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DAFOUBUJNBLQIH-GVLQVIKUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 428.49, ALogP 1.89, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: METZBKHOGNFONR-ASCMOBCVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)C[C@H](NC(=O)C(C)Oc1cccc2cc(Br)ccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: HFRMGMUQOMNLHR-ISGSGWSNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 507.38, ALogP 2.65, HBA 6, HBD 3, PSA 113.96, QED 0.47
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1NS(=O)(=O)C(F)(F)F)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: DSVOWLRMMWVDKT-ULUNDTCASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 547.51, ALogP 1.37, HBA 8, HBD 4, PSA 160.13, QED 0.34
Compound (SMILES): CC(C)C(NC(=O)COc1cc2ccccc2cc1C(=O)O)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: JPRMMEXMBCGVFV-KATGSKEPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)CNc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: ZYWFKPCNVPPHDB-YQHFOJDRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 399.45, ALogP 1.14, HBA 6, HBD 4, PSA 116.76, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: QFKHZABETHFMHQ-MBFMUOJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)COc1cccc2ncccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: UIBVGCZFIFUINI-MBFMUOJQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.45, ALogP 0.89, HBA 7, HBD 3, PSA 126.85, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)CCCc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: FQPDLFQJGSURHC-ZRENRBBTSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.51, ALogP 2.44, HBA 5, HBD 3, PSA 104.73, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)CSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: BVAULMYVOSWSBQ-KJMDXERQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against caspase-8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 430.53, ALogP 2.21, HBA 6, HBD 3, PSA 104.73, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)COc1c(C(=O)O)ccc2ccccc12)C(=O)N[C@H]1CC(=O)OC1O
InChIKey: AOUFLZQXBYFGOZ-DBXLBAIQSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of Caspase-8 enzyme
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 444.44, ALogP 0.81, HBA 7, HBD 4, PSA 151.26, QED 0.44
Compound (SMILES): O=C1Cc2ccccc2N1C1CCN(Cc2ccccc2)CC1
InChIKey: ZRIOIQJUIUJPED-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor transfected in CHO cells assessed as stimulation of [35S]GTPgammaS binding by liquid scintillation counting analysis
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.24, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): CCN1c2ncc(COc3ccncc3)cc2C(=O)N(C)c2ccc(F)nc21
InChIKey: BMCALDMFEXQQRY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Mutant Reverse transcriptase V106A
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 379.4, ALogP 3.34, HBA 6, HBD 0, PSA 71.45, QED 0.65