lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2cccc(F)c2)C3=O)CC1
InChIKey: YCKRBYBOMGAOET-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)CC1
InChIKey: FXVQHGIESKOKTM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 542.64, ALogP 3.19, HBA 7, HBD 2, PSA 102.42, QED 0.4
Compound (SMILES): CCCCCCCCCCOc1cccc(C(O)c2nc(C)c[nH]2)c1
InChIKey: SGHTWVMYULAHBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.5, ALogP 5.32, HBA 3, HBD 2, PSA 58.14, QED 0.51
Compound (SMILES): Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: RRSNDPJAXNKWJB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.56, ALogP 4.4, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HZMBQYFOWZCHKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.38, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): CCCC(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: CFKNPFMSMNJISD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 389.52, ALogP 5.91, HBA 4, HBD 1, PSA 42.35, QED 0.43
Compound (SMILES): COC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XUMOXZBAIWUITO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in mouse macrophages.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.47, ALogP 5.61, HBA 4, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): Cc1cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4ncccn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: DBDBBVLTWXUUQH-IBGZPJMESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the rat Gonadotropin-releasing hormone receptor was evaluated
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 518.02, ALogP 5.36, HBA 7, HBD 3, PSA 109.26, QED 0.3
Compound (SMILES): CCC(OC)(c1ccc(OCc2ccc3ccccc3c2)cc1)c1nccs1
InChIKey: RKNJFLLAVPXARQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.52, ALogP 6.18, HBA 4, HBD 0, PSA 31.35, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)NO)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIKey: QYEGLTVXUKXPSD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 413.46, ALogP 3.13, HBA 6, HBD 2, PSA 108.83, QED 0.47
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2cc3ccccc3s2)CC1
InChIKey: ASCVUPPQESNLRY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 463.56, ALogP 2.54, HBA 5, HBD 2, PSA 109.57, QED 0.52
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1
InChIKey: UBKDEKNQGPCIFQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 542.64, ALogP 3.92, HBA 7, HBD 2, PSA 102.42, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)c1
InChIKey: OXYMFDZMUCACBM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.36, ALogP 5.82, HBA 2, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): C[C@H](Nc1nccc(-c2[nH]c(C3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIKey: PTPMBQNCXYRTGN-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 492.55, ALogP 6.19, HBA 5, HBD 3, PSA 78.52, QED 0.3
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(F)cc2)C3=O)CC1
InChIKey: ZEGBQBDRCBJTSW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 1658 nM (pChEMBL 5.78000020980835)
Descriptors: MW 560.63, ALogP 3.33, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccccc1N1C(=O)c2ccc(C(=O)NCC(O)CN3CCN(c4ccccc4OC(C)C)CC3)cc2C1=O
InChIKey: IDSYRZJPBIXBRS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 572.66, ALogP 3.2, HBA 8, HBD 2, PSA 111.65, QED 0.36
Compound (SMILES): Cc1cccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)c1
InChIKey: LWTOWQIZIKMJKD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3cccc4[nH]c(O)nc34)CC2)cc1OC
InChIKey: QLLHNAFICOTLDD-INIZCTEOSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 506.58, ALogP 1.47, HBA 9, HBD 4, PSA 146.24, QED 0.32
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: DOSHKUUCMXQODO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 494.47, ALogP 5.9, HBA 3, HBD 1, PSA 35.58, QED 0.33
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: NZDBRYJVPWCALT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 402.33, ALogP 3.55, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: KHRMKRBHPQLYHH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 490.43, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): O=C(NCC#CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: IYDGVRYZQGNOLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 891 nM (pChEMBL 6.050000190734863)
Descriptors: MW 490.43, ALogP 5.12, HBA 3, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): c1ccc(SCCSc2ccccc2)cc1
InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.4, ALogP 4.57, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): CCC(O)(c1cccc(OC/C=C/c2ccccc2)c1)c1nccs1
InChIKey: RSWBEJZSPDPBFG-JXMROGBWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.47, ALogP 4.88, HBA 4, HBD 1, PSA 42.35, QED 0.66
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: VZKDMHBTNFCZIW-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 482.6, ALogP 5, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C)cc(C)cc2C(=O)NO)cc1
InChIKey: RGJXGQMBVWRXCQ-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 454.55, ALogP 4.22, HBA 5, HBD 2, PSA 95.94, QED 0.39
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(N(C)C)cc2)C3=O)CC1
InChIKey: OTYOCRKXZWOSNV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 569.71, ALogP 4.28, HBA 7, HBD 1, PSA 85.43, QED 0.29
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1.[I-]
InChIKey: UMHIZUSDRRRZIC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  24740 nM (pChEMBL 4.60699987411499)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: QHSSQFJZPOJIOL-NODASKEBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease was determined in vitro
Measurement: IC50 = 228.98 nM (pChEMBL 6.639999866485596)
Descriptors: MW 559.71, ALogP 3.46, HBA 6, HBD 5, PSA 119.92, QED 0.25
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)C1CCN(C(=O)c2ccc3ccccc3c2)CC1
InChIKey: DZIIGLSFYBYZIA-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human Cathepsin B
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 457.53, ALogP 2.47, HBA 4, HBD 2, PSA 109.57, QED 0.53
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: LSGQQGGAWBOKIB-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13
Measurement: IC50 = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 516.62, ALogP 5.4, HBA 5, HBD 2, PSA 95.94, QED 0.23
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O
InChIKey: DTFCKUHAUSPAPY-FQEVSTJZSA-N
Target: Interleukin-1 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P01584
Assay: Binding affinity to Interleukin-1beta (unknown origin) assessed as inhibition constant
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.5, ALogP 2.25, HBA 6, HBD 3, PSA 134.57, QED 0.36
Compound (SMILES): CCCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: WGUQAEXNOBFCNK-KBPBESRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 306.43, ALogP 1.65, HBA 3, HBD 2, PSA 49.41, QED 0.79
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChIKey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV1 TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): CCC(O)(c1cccc(OCC#Cc2ccccc2)c1)c1nccs1
InChIKey: VTZCZHQVRGDHKK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 349.46, ALogP 4.22, HBA 4, HBD 1, PSA 42.35, QED 0.7
Compound (SMILES): CCC(O)(c1cccc(OCc2ccc(F)c(F)c2)c1)c1nccs1
InChIKey: JQMMFNNRUNQNQT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.41, ALogP 4.65, HBA 4, HBD 1, PSA 42.35, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC[C@H](O)COc3ccc(O)cc3)CC2)cc1
InChIKey: FAGYXUDVGKSFIX-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonistic activity against cloned human beta1-AR (beta-1-adrenergic receptor) in CHO cells
Measurement: EC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 436.53, ALogP 1.58, HBA 7, HBD 3, PSA 108.33, QED 0.55
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1
InChIKey: CBKKHHSQVZVIBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 493.54, ALogP 4.17, HBA 7, HBD 2, PSA 121.97, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccccc2)cc1
InChIKey: MQDWBVIPJPRWIJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1
InChIKey: QVMHJEMXOMVPMJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.66, ALogP 4.86, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ARJAWSKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): Cn1c(-c2ccc3c(c2)C(C)(C)OC(=O)N3)cnc1C#N
InChIKey: MHYVAHFKRGRNAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.3, ALogP 2.76, HBA 5, HBD 1, PSA 79.94, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIKey: SNZILXJFTMMHEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 411.55, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.62
Compound (SMILES): Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
InChIKey: HOLJYLOVIHBQHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.83, ALogP 0.36, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc3ccccc3s2)cc1
InChIKey: JVPGYYNQTPWXGE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 225.32, ALogP 4.27, HBA 2, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): COc1cccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)c1
InChIKey: CYCXCKOESWCLST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Binding affinity at bRaf kinase in fluorescent ligand displacement assay
Measurement: Kd > 196 nM (pChEMBL 6.708000183105469)
Descriptors: MW 327.39, ALogP 4.81, HBA 3, HBD 1, PSA 50.8, QED 0.58
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: ZQENIBLYGGLKSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.59, ALogP 5.61, HBA 5, HBD 2, PSA 95.94, QED 0.24
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2
InChIKey: LFQZHAKGDXWDRR-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NCCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc2c1-c1ccccc1C2=O
InChIKey: HTQLYZCPYPEYGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human dopamine receptor D2
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.48, ALogP 5.93, HBA 4, HBD 1, PSA 52.65, QED 0.29
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIKey: HQFMXUUQMSPIBV-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 605.76, ALogP 6.36, HBA 8, HBD 2, PSA 132.28, QED 0.17
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccc(CCC)cc3)cc2)c1C
InChIKey: HEEXQVVZPCZGQB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 651.83, ALogP 7.22, HBA 7, HBD 2, PSA 123.05, QED 0.14
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)c3ccccc3)cc2)c1C
InChIKey: NNRFLDZANQTVIG-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 609.75, ALogP 6.26, HBA 7, HBD 2, PSA 123.05, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CC)nc3cc(NC(=O)CCCC)cnc32)cc1
InChIKey: KGCHTOCREGOVGB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 591.73, ALogP 6.05, HBA 8, HBD 2, PSA 132.28, QED 0.18
Compound (SMILES): CCCCc1nc2cc(NC(=O)N(c3ccccc3)c3ccccc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: WKPOMGFKFXKABL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 633.76, ALogP 8.35, HBA 7, HBD 2, PSA 117.51, QED 0.16
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1cc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c2nc1C
InChIKey: FDKINUWMHLXGDY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 612.78, ALogP 7.7, HBA 7, HBD 1, PSA 105.48, QED 0.14
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCN1CCC(c2ccccc2)CC1
InChIKey: YOOUNLNKTHKXOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 453.59, ALogP 4.75, HBA 3, HBD 1, PSA 52.65, QED 0.53
Compound (SMILES): OC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: NWEUWFWKUVBVEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.44, ALogP 4.96, HBA 4, HBD 1, PSA 42.35, QED 0.55
Compound (SMILES): Cc1c[nH]c(C(O)c2cccc(OCc3ccc4ccccc4c3)c2)n1
InChIKey: FSRBLRMGGUOMBT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for the inhibition of 5-lipoxygenase (5-Lpo) in rat whole blood.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.41, ALogP 4.53, HBA 3, HBD 2, PSA 58.14, QED 0.56
Compound (SMILES): CC1(C)OCC(C2OC3OC(C)(C)OC3[C@H]2OS(N)(=O)=O)O1
InChIKey: NEFHIYCLJNJIDP-DVOJEQBISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): C[C@]12CCC(OS(N)(=O)=O)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: PGZGPYMGHNIKHG-WYTRLKPUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.51, ALogP 3.11, HBA 4, HBD 1, PSA 86.46, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-KGVIQGDOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CS[C@H]1c1ccccc1
InChIKey: ZRXYQWSANXCOEH-FGSXEWAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.58, ALogP 2.62, HBA 5, HBD 3, PSA 86.71, QED 0.55
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCC2CCCC2)cc1
InChIKey: DDHDEBQSQARBLD-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.72, ALogP 6.1, HBA 6, HBD 1, PSA 93.95, QED 0.27
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1F
InChIKey: JZSYDIHQPGCMDN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.38, ALogP -0.29, HBA 8, HBD 3, PSA 158.13, QED 0.64
Compound (SMILES): CCCC[C@H]1C(=O)N[C@@H](CS)C(=O)N1CC1CCCCC1
InChIKey: AKXUEZCVUDYBQE-KBPBESRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 312.48, ALogP 2.38, HBA 3, HBD 2, PSA 49.41, QED 0.74
Compound (SMILES): Nc1c(I)cc(S(N)(=O)=O)cc1I
InChIKey: BYEIAMGUAPMMHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 424, ALogP 1.13, HBA 3, HBD 2, PSA 86.18, QED 0.52
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1I
InChIKey: DOLZXEMWQANNMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 377, ALogP 1.28, HBA 3, HBD 2, PSA 86.18, QED 0.57
Compound (SMILES): Nc1c(Br)cc(S(N)(=O)=O)cc1Br
InChIKey: DLXJPWSYRLLYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330, ALogP 1.44, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCCCN1CCC(c2ccccc2)CC1
InChIKey: HCPOPSHJPZBCTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.67, ALogP 5.92, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OCCc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: QVIMBPCQZGHONM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro ability to inhibit matrix metalloprotease-9.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 530.65, ALogP 5.44, HBA 5, HBD 2, PSA 95.94, QED 0.21
Compound (SMILES): CCC(O)(c1cccc(OCc2ccc3ccccc3c2)c1)c1nc(C)cs1
InChIKey: DQDPLVXAEUSMTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 ~ 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 389.52, ALogP 5.83, HBA 4, HBD 1, PSA 42.35, QED 0.45
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1
InChIKey: YJGPWNCHDJDGJR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D3 receptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.44, ALogP 5.39, HBA 4, HBD 1, PSA 48.47, QED 0.44
Compound (SMILES): CCCCC(=O)Nc1cnc2c(c1)nc(CCCC)n2Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)CCCC)cc1
InChIKey: VTYQUMYAMNOMEY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 603.79, ALogP 6.61, HBA 7, HBD 2, PSA 123.05, QED 0.16
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cc(OC(C)=O)c(OC(C)=O)cc3oc2=O)cc1OC(C)=O
InChIKey: BDSVHLVOOYTLCD-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P22513
Assay: Inhibition of Trypanosoma cruzi recombinant glycosomal GAPDH expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 454.39, ALogP 3.16, HBA 10, HBD 0, PSA 135.41, QED 0.32
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1
InChIKey: PNOCDIRAFZKNRA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 from mouse peritoneal macrophages
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 394.42, ALogP 4.67, HBA 4, HBD 0, PSA 64.35, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C(=O)OC)C3)N(C)C(C)=O
InChIKey: AONGRTQKAZELPJ-WFQATOBKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Compound was tested for its inhibition against Caspase-3
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.62, ALogP -0.03, HBA 8, HBD 3, PSA 179.49, QED 0.24
Compound (SMILES): CC(C)CCNC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIKey: WABAJXKDQWZIOJ-KGLIPLIRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was tested for binding affinity towards microsomal aminopeptidase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.37, ALogP 1.08, HBA 3, HBD 3, PSA 75.35, QED 0.69
Compound (SMILES): CC(C)C[C@@H](N)CS
InChIKey: GXEDNWSUKCJLLB-ZCFIWIBFSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 133.26, ALogP 1.29, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): NCCCC[C@@H](N)CS
InChIKey: ONDNDTMAYANFKN-ZCFIWIBFSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Rattus norvegicus
UniProt: O09175
Assay: Inhibitory activity against aminopeptidase B
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 148.27, ALogP 0.37, HBA 3, HBD 3, PSA 52.04, QED 0.39
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(Cc2ccc3ccccc3n2)[C@H]1CC1CCCCC1
InChIKey: SKDNVHHXHPMJHN-PMACEKPBSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix Metalloprotease-3
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.54, ALogP 3.33, HBA 4, HBD 2, PSA 62.3, QED 0.76
Compound (SMILES): O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: GZVZFHVZVPWHDV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for Sigma opioid receptor type 2 in guinea pig brain homogenate with 4 nM [3H]-(+)-DTG
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 468.6, ALogP 4.08, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: YYQUGNLGTLHJFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 297.36, ALogP 4.81, HBA 2, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
InChIKey: NJJAYVBTDLODRZ-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 458.61, ALogP 2.66, HBA 5, HBD 3, PSA 86.71, QED 0.53
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSC[C@H]1c1ccccc1
InChIKey: RPFUTHPKYWZKJI-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.61, ALogP 2.66, HBA 5, HBD 3, PSA 86.71, QED 0.53
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-PLNGDYQASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1
InChIKey: DHOCETPWLQILEE-SNAWJCMRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 404.34, ALogP 4.1, HBA 3, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): CCCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3c(C)c(NC(=O)CCC)cnc32)cc1
InChIKey: ARDOFRQYQZJOFJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 604.78, ALogP 5.93, HBA 7, HBD 3, PSA 135.08, QED 0.16
Compound (SMILES): CCCC(=O)Nc1cnc2c(nc(CCC)n2Cc2ccc(-c3ccccc3S(=O)(=O)NC(=O)OCc3ccccc3)cc2)c1C
InChIKey: ICPLZZQJLMKXMZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 639.78, ALogP 6.76, HBA 8, HBD 2, PSA 132.28, QED 0.15
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3cc(NC(=O)CCCC)c(C)nc32)cc1
InChIKey: WBIXDQUYJJTNNI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity determined by its ability to displace the specific binding ligand [125I]-Sar1, Ile8-AII from AT2 receptor in rat midbrain membranes
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 633.82, ALogP 7.14, HBA 8, HBD 2, PSA 132.28, QED 0.13
Compound (SMILES): O=C(O)CN1CCSC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O
InChIKey: YKMWSYUXLGCQLN-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.51, ALogP 0.92, HBA 5, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): O=C(O)CN1C(=O)[C@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-LLGFUMIMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): C[C@@H]1SCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: OFEPREZSTFJTEA-UBHSHLNASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 382.51, ALogP 1.41, HBA 5, HBD 3, PSA 86.71, QED 0.65
Compound (SMILES): O=C(NC/C=C\CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ARJAWSKDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: ZCTVOGWWMHRQLN-ONEGZZNKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards rat Dopamine receptor D2 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.45, ALogP 5.67, HBA 3, HBD 1, PSA 35.58, QED 0.35
Compound (SMILES): CCCCCc1cc(OS(N)(=O)=O)cc(OS(N)(=O)=O)c1
InChIKey: GZXGFYQMSXSDME-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 338.41, ALogP 0.58, HBA 6, HBD 2, PSA 138.78, QED 0.66
Compound (SMILES): N[C@H](CS)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZGZUKKMFYTUYHA-HNNXBMFYSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97629
Assay: Inhibitory concentration against aminopeptidase M
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.4, ALogP 3.07, HBA 3, HBD 2, PSA 35.25, QED 0.79
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](S)Cc2ccccc2)CS[C@@H]1c1ccccc1
InChIKey: WPBIKWVRPXPANA-XGHQBKJUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of angiotensin converting enzyme isolated from rat lung.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.55, ALogP 2.37, HBA 5, HBD 3, PSA 86.71, QED 0.59
Compound (SMILES): CC(=O)OC1CC2CC1N(C)C2
InChIKey: RUJWXIZWLKRTGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CC(O)CNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)c(Cl)c2)C3=O)CC1
InChIKey: DSQXAOLERDQQCP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 611.53, ALogP 4.49, HBA 7, HBD 2, PSA 102.42, QED 0.34
Compound (SMILES): Cc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1
InChIKey: IQRXOCGLSGCNLE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 556.66, ALogP 3.5, HBA 7, HBD 2, PSA 102.42, QED 0.39
Compound (SMILES): COC(CNC(=O)c1ccc2c(c1)C(=O)N(c1cccc(F)c1)C2=O)CN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: FSAKTEBFSIPADS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity towards cloned human alpha-1B adrenergic receptor was determined using [125]-HEAT as radioligand
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 574.65, ALogP 3.98, HBA 7, HBD 1, PSA 91.42, QED 0.37
Compound (SMILES): CC(=O)OC1CC2CC1CN2Cc1ccccc1
InChIKey: CEYKSYHOKKXLMF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc4nsnc4c3)cccc12
InChIKey: MJRKLVXQXHHVNX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.49, ALogP 3.71, HBA 6, HBD 1, PSA 75.19, QED 0.58
Compound (SMILES): OC[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JIBVHQBGLJITFH-CUBALJKWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]- AB-MECA from human adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 481.29, ALogP 1.32, HBA 8, HBD 4, PSA 116.32, QED 0.41
Compound (SMILES): COc1ccc(OS(N)(=O)=O)cc1
InChIKey: XAQTXSHCLKDVCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 203.22, ALogP 0.28, HBA 4, HBD 1, PSA 78.62, QED 0.76
Compound (SMILES): NS(=O)(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIKey: ZAGGHEFVRDOWDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 345.42, ALogP 3.54, HBA 3, HBD 1, PSA 69.39, QED 0.66
Compound (SMILES): NS(=O)(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIKey: RTFOKBBERJXJKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 263.14, ALogP 0.96, HBA 3, HBD 1, PSA 69.39, QED 0.49
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3CCc3ccccc32)cc1
InChIKey: KWUXZRHGULTCMW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 446.55, ALogP 6.19, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): NS(=O)(=O)Oc1ccc(C(F)(F)F)cc1
InChIKey: GAQDSBGIBYHVQU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 241.19, ALogP 1.29, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)C(=O)OCc1ccccc1
InChIKey: KPMSBJXCMIJUDG-QFIPXVFZSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibitory concentration against cytosolic leucine aminopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.45, ALogP 3.45, HBA 5, HBD 1, PSA 78.62, QED 0.45
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3ccccc3Oc3ccccc32)cc1
InChIKey: FPJDZGIWNCCHKP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 434.5, ALogP 6.2, HBA 3, HBD 1, PSA 58.64, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1ccccc1F
InChIKey: DJNVZUYGTQXQQP-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]AVP binding to Dawley rat kidney medullary vasopressin V2 receptor.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 425.46, ALogP 5.09, HBA 3, HBD 1, PSA 54.34, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@H](C=O)C(=O)O)C3)N(C)C(C)=O
InChIKey: MZDVCOYYTAHLOR-WUTPFUBCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Compound was tested for its inhibition against Caspase-3
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 500.55, ALogP 0.04, HBA 6, HBD 3, PSA 153.19, QED 0.32
Compound (SMILES): CCCOc1ccc2c(c1)c(-c1ccc(OC)cc1)c(C(=O)O)n2Cc1cc2nsnc2cc1C
InChIKey: RXKXHBLTJDZCBK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibition of [125I]ET1 binding to porcine kidney inner medulla membrane Endothelin B receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 487.58, ALogP 6.17, HBA 7, HBD 1, PSA 86.47, QED 0.28
Compound (SMILES): CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: MPBVHIBUJCELCL-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.23, ALogP 0.5, HBA 4, HBD 5, PSA 138.53, QED 0.31
Compound (SMILES): CC(=O)O[C@@H]1[C@H](OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C
InChIKey: KLUTZDJBVDPOFE-WOJBJXKFSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.42, ALogP 3.53, HBA 7, HBD 0, PSA 92.04, QED 0.58