lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1c(Cl)cccc1O2
InChIKey: GXPWNYXJJDQHBO-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 287.53, ALogP 5.54, HBA 2, HBD 0, PSA 18.46, QED 0.54
Compound (SMILES): CC(=O)c1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: LZAQJTAZLIPRTH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.4, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1c(ccc(Cl)c1Cl)O2
InChIKey: YDZCLBKUTXYYKS-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 159.96 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.97, ALogP 6.2, HBA 2, HBD 0, PSA 18.46, QED 0.49
Compound (SMILES): CC(=O)Oc1cccc([N+](C)(C)C)c1C
InChIKey: ADCFWPUIUIMSJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 208.28, ALogP 2.12, HBA 2, HBD 0, PSA 26.3, QED 0.42
Compound (SMILES): CC(=O)Oc1cccc([N+](C)(C)C)c1
InChIKey: OEUQDGNNEYCCQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 194.25, ALogP 1.81, HBA 2, HBD 0, PSA 26.3, QED 0.41
Compound (SMILES): Cc1ccc([N+](C)(C)C)cc1O
InChIKey: NNZHVFBIRACHKV-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 166.24, ALogP 1.9, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Cc1ccc(O)cc1[N+](C)(C)C
InChIKey: JSGBTKWCLLGUQI-UHFFFAOYSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.24, ALogP 1.9, HBA 1, HBD 1, PSA 20.23, QED 0.63
Compound (SMILES): Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl
InChIKey: WIDHRBRBACOVOY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1
InChIKey: YAHNWSSFXMVPOU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): C[S+]([O-])c1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1.O
InChIKey: WIWLWIASTSGWLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.5, ALogP 3.91, HBA 3, HBD 0, PSA 43.37, QED 0.58
Compound (SMILES): CN(C)CCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: GQDVHGJYRQHKDS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 392.29, ALogP 3.3, HBA 6, HBD 1, PSA 77.04, QED 0.72
Compound (SMILES): COc1ccc(C2=NOC(CS)C2)cc1
InChIKey: NYXKUMCURCSMDL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 223.3, ALogP 2.12, HBA 4, HBD 1, PSA 30.82, QED 0.8
Compound (SMILES): C[N+](C)(C)CCCBr
InChIKey: ZPRBOWQPJKXKDP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 87902.25 nM (pChEMBL 4.059999942779541)
Descriptors: MW 181.1, ALogP 1.48, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): O=C(CC1CCN(CCc2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: LDOQDGKJZFBHAG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 343.42, ALogP 4.49, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(F)cc1
InChIKey: AUNWVXAXWYVOSS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.4, ALogP 5.33, HBA 2, HBD 0, PSA 20.31, QED 0.52
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(Cc3ccccc3)c2n1
InChIKey: PEKQQOAQBPEQDZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.26, ALogP 4.4, HBA 5, HBD 1, PSA 73.8, QED 0.56
Compound (SMILES): N#Cc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: HOEWDOMCVIOEMF-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 282.39, ALogP 3.25, HBA 3, HBD 0, PSA 44.1, QED 0.78
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1c(cc(Cl)c(Cl)c1Cl)O2
InChIKey: FSPZPQQWDODWAU-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 356.42, ALogP 6.85, HBA 2, HBD 0, PSA 18.46, QED 0.41
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CCCOCc3ccccc3)c2n1
InChIKey: CEXRURTZESMLHM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.35, ALogP 4.95, HBA 6, HBD 1, PSA 83.03, QED 0.4
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: GKMGUJNDOWMWRA-RYUDHWBXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP -1.7, HBA 7, HBD 5, PSA 173.84, QED 0.18
Compound (SMILES): Cn1c(=O)c(-c2ccsc2)cc2cnc(Nc3ccncc3)nc21
InChIKey: JYVVCQGPOZGXIP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.39, ALogP 3.2, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)cc2cnc(Nc3ccncc3)nc21
InChIKey: JHUVEQYRBIPKAU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.36, ALogP 3.13, HBA 6, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O.O=C(CC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccc(F)cc1
InChIKey: HSJMXIBULWKIPD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.46, ALogP 4.83, HBA 2, HBD 1, PSA 36.1, QED 0.64
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(CCCO)c2n1
InChIKey: JVBDSYKDNNKMJA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 365.22, ALogP 2.73, HBA 6, HBD 2, PSA 94.03, QED 0.74
Compound (SMILES): COc1ccc(C2=NOC(C(=O)O)C2)cc1
InChIKey: HSCXSJZYFWHROH-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 221.21, ALogP 1.27, HBA 4, HBD 1, PSA 68.12, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCNC(=O)CCO
InChIKey: SSLJHCZVZIBYMD-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibitory concentration against N-palmitoylethanolamine acid amidase
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 299.5, ALogP 4.58, HBA 2, HBD 2, PSA 49.33, QED 0.41
Compound (SMILES): CSc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CQTIFTMVBRSADW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 339.5, ALogP 4.89, HBA 3, HBD 0, PSA 20.31, QED 0.55
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4ccccc4OC)CC3)nc(N)c2cc1OC
InChIKey: NWZXZNWTMRLUCS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 481.55, ALogP 2.74, HBA 9, HBD 1, PSA 112.27, QED 0.54
Compound (SMILES): O=C(CC1CCN(CCc2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: IHZMBRPMQIFTMC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 359.87, ALogP 5.01, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cn1c(=O)c(-c2ccsc2)cc2cnc(Nc3ccccc3)nc21
InChIKey: XMOUFRISTWXUBM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.4, ALogP 3.8, HBA 6, HBD 1, PSA 59.81, QED 0.62
Compound (SMILES): Nc1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(Cc3ccncc3)c2n1
InChIKey: XMTYXUJCIGTOHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 398.25, ALogP 3.79, HBA 6, HBD 1, PSA 86.69, QED 0.57
Compound (SMILES): CCCN(CC1CC1)c1cc(Nc2cc(Cl)c(Cl)cc2Cl)nc(C)n1
InChIKey: WWOKGZRTVSIWPK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.75, ALogP 6.12, HBA 4, HBD 1, PSA 41.05, QED 0.57
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NO)C2)cc1
InChIKey: AIMYOUULBOTGGX-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 236.23, ALogP 0.69, HBA 5, HBD 2, PSA 80.15, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCOC(=O)CC
InChIKey: RSRQBSGZMPVCOI-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibitory concentration against N-palmitoylethanolamine acid amidase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 298.51, ALogP 6.42, HBA 2, HBD 0, PSA 26.3, QED 0.24
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1
InChIKey: SXZSFWHOSHAKMN-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 4102.04 nM (pChEMBL 5.389999866485596)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl
InChIKey: IUTPYMGCWINGEY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 9099.13 nM (pChEMBL 5.039999961853027)
Descriptors: MW 326.44, ALogP 6.62, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): Fc1ccc(SCC2CCN(CCC3CC3)CC2)cc1
InChIKey: OFCRYZNFAWFDNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.45, ALogP 4.43, HBA 2, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): O=C(O)Cc1nnc2n(Cc3ccccc3)c3ccccc3n2c1=O
InChIKey: GXYLQKGHRLRVOB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 334.33, ALogP 1.72, HBA 6, HBD 1, PSA 89.49, QED 0.61
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: RAMKRNRAZRVJGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 523.63, ALogP 3.87, HBA 9, HBD 1, PSA 112.27, QED 0.47
Compound (SMILES): COC(=O)Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: KNIFQDAVGJMBRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 379.2, ALogP 2.52, HBA 7, HBD 1, PSA 100.1, QED 0.7
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C(C)Oc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: XLJAXHKXAQXROY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 155.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 509.61, ALogP 3.48, HBA 9, HBD 1, PSA 112.27, QED 0.49
Compound (SMILES): CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)ncn1
InChIKey: IJNGKRYOXZQRAN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRF binding to human Corticotropin releasing factor receptor 1 tested at 6-12 doses
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.73, ALogP 5.81, HBA 4, HBD 1, PSA 41.05, QED 0.65
Compound (SMILES): COc1ccc(C2=NOC(P(=O)(O)O)C2)cc1
InChIKey: OUNDRSNLASLHBW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC(UDP-3-O-[R-3-hydroxymyristoyl]-GlcNAc deacetylase.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 257.18, ALogP 1.32, HBA 4, HBD 2, PSA 88.35, QED 0.8
Compound (SMILES): O.c1ccc(CN2CCC(COc3ccc4ccccc4c3)CC2)cc1
InChIKey: YIFXHNAONYAROG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 331.46, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)CC2CCN(CC3CC3)CC2)cc1.O
InChIKey: FOOHJEYAFQHHPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 272.39, ALogP 2.96, HBA 3, HBD 1, PSA 46.33, QED 0.66
Compound (SMILES): O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: NBVKYCVNARXEHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 369.51, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.51
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12
InChIKey: WYJPSCDIVLFEEC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 274.24, ALogP -0.57, HBA 7, HBD 1, PSA 98.6, QED 0.63
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(CC(=O)O)nnc12
InChIKey: SGNRUTAGHPSKQV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 258.24, ALogP 0.21, HBA 6, HBD 1, PSA 89.49, QED 0.71
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: CQFOMWHMXDTITO-JCRJPSKGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 2225.5
Compound (SMILES): CC(C)(C)OC(=O)Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: FFTAUNHOICDGAW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 421.28, ALogP 3.69, HBA 7, HBD 1, PSA 100.1, QED 0.65
Compound (SMILES): CC(C)Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: AQUXBIDNWAFZLO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 363.25, ALogP 4, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccc(F)cc2)c2ccccc2n1C(=O)C(=O)O
InChIKey: WOGMMKWBJXZIJP-DYTRJAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 386.34, ALogP 0.84, HBA 7, HBD 3, PSA 125.92, QED 0.44
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccccc3)c2-c2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LABGENIBVXEMHK-MOPGFXCFSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 397.48, ALogP 3.78, HBA 5, HBD 0, PSA 53.73, QED 0.68
Compound (SMILES): CC(C)[C@@H]1CN2C(=N1)N(C)C(=O)c1c2nn(C)c1Cc1ccccc1
InChIKey: AERCCFISDKLAIV-AWEZNQCLSA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.43, ALogP 2.3, HBA 5, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): CNCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
InChIKey: NGEJNNUETPNCPF-XMMPIXPASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding activity was measured using membranes of Hi5 cells expressing the human MC4R receptors
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.1, ALogP 3.46, HBA 6, HBD 2, PSA 92.15, QED 0.51
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(Cc1ccccc1)Oc1ccccc1-3
InChIKey: DVHGADYDUXNLKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 367.49, ALogP 6.64, HBA 2, HBD 1, PSA 21.26, QED 0.55
Compound (SMILES): FC[C@@H]1Cc2ccccc2CN1
InChIKey: SLBKHMRNZGCZIO-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 9900 nM (pChEMBL 5)
Descriptors: MW 165.21, ALogP 1.67, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): O=C(O)Cc1nnc2nc3ccccc3n2c1O
InChIKey: PZFDUMSTZSVWSA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.21, ALogP 0.61, HBA 6, HBD 2, PSA 100.61, QED 0.68
Compound (SMILES): c1cc2cc(OCC3CCN(CC4CC4)CC3)ccc2[nH]1
InChIKey: GYBWSNJGOJUGRI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 284.4, ALogP 3.67, HBA 2, HBD 1, PSA 28.26, QED 0.91
Compound (SMILES): Clc1cc2c(oc3ccccc32)c(Cl)c1Cl
InChIKey: YDLADWPBKZODCJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 19010.78 nM (pChEMBL 4.71999979019165)
Descriptors: MW 271.53, ALogP 5.55, HBA 1, HBD 0, PSA 13.14, QED 0.49
Compound (SMILES): Fc1ccc(C(OCCC2CCN(CC#Cc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: QGSJJLSDNPKNBC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 445.55, ALogP 6.22, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): O.O=C(O)/C=C\C(=O)O.c1ccc(CN2CCC(COCc3ccc(-c4ccccc4)cc3)CC2)cc1
InChIKey: OGWCDSLYXSERBJ-FJOGWHKWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.52, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): FC[C@H]1Cc2ccccc2CN1
InChIKey: SLBKHMRNZGCZIO-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of PNMT (Phenylethanolamine N-Methyltransferase).
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 165.21, ALogP 1.67, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Nc1nc(CC2O[C@H](CSCCc3ccccc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: RXPFKAGRMYFZRZ-OLLUFLOYSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 493.63, ALogP 2.04, HBA 9, HBD 4, PSA 126.41, QED 0.33
Compound (SMILES): OC[C@@H]1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-JTQLQIEISA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccc(Cl)cc2)c2ccccc2n1C(=O)C(=O)O
InChIKey: GIUHZKVBALEXFS-DYTRJAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.79, ALogP 1.36, HBA 7, HBD 3, PSA 125.92, QED 0.44
Compound (SMILES): C/C(=N/O)C1=CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: PUAYLIXQYVQBPE-HOVCEITESA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 329.48, ALogP 4.7, HBA 3, HBD 2, PSA 52.82, QED 0.32
Compound (SMILES): CCCCn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N)nc21
InChIKey: ZRNVMCXGAZFVMN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Mus musculus
UniProt: P05480
Assay: Inhibition of mouse c-Src tyrosine kinase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 363.25, ALogP 4.15, HBA 5, HBD 1, PSA 73.8, QED 0.76
Compound (SMILES): [O-][S+](CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: JJEOUSQZJYEUMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 309.45, ALogP 3.45, HBA 2, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): COc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XJQOYNYWSCZFJK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 311.43, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Clc1cc(Cl)c2c(c1)oc1ccc(Cl)cc12
InChIKey: PHFSTDOPTZHECA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 85113.8 nM (pChEMBL 4.070000171661377)
Descriptors: MW 271.53, ALogP 5.55, HBA 1, HBD 0, PSA 13.14, QED 0.52
Compound (SMILES): Clc1cc(Cl)c2c(c1)oc1c(Cl)cccc12
InChIKey: AGPTXRLVBIRYLV-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 271.53, ALogP 5.55, HBA 1, HBD 0, PSA 13.14, QED 0.52
Compound (SMILES): Fc1ccc(C(OCCC2CCN(C/C=C/c3cccs3)CC2)c2ccc(F)cc2)cc1
InChIKey: REFWYZSDWMHZTK-HNQUOIGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT) by using [125I]RTI-55 radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 453.6, ALogP 6.95, HBA 3, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): OC[C@H]1Cc2ccc(Br)cc2CN1
InChIKey: SXNOASUKXWYZMT-SNVBAGLBSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Inhibitory constant against human phenylethanolamine N-methyl-transferase over-expressed in Escherichia coli
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 242.12, ALogP 1.46, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccc(C(F)(F)F)cc2)c2ccccc2n1C(=O)C(=O)O
InChIKey: AVTVZIZTXXXGLB-HKOYGPOVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 436.35, ALogP 1.72, HBA 7, HBD 3, PSA 125.92, QED 0.41
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OXVFZMXYRUVGQR-ACRUOGEOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity to cloned human growth hormone secretagogue receptor type 1 in a competitive binding assay with [35S]MK-0677 as a radiolabeled ligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.6, ALogP 0.08, HBA 7, HBD 5, PSA 176.92, QED 0.15
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(Br)cc1)Oc1ccccc1-3
InChIKey: VDIVRRZLTFUVFZ-UCQKPKSFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 444.37, ALogP 7.61, HBA 2, HBD 1, PSA 21.26, QED 0.42
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1cc(F)cc(F)c1)Oc1ccccc1-3
InChIKey: PRIMITDDFBVXLX-FMCGGJTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): C=CC1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
InChIKey: AXSZNOPJKXHJAB-VDTAABSNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 300.49, ALogP 5.11, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): O=C1CCN1
InChIKey: MNFORVFSTILPAW-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) assessed as inhibition constant by FRET assay
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 71.08, ALogP -0.49, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): Nc1nc(C[C@@H]2O[C@H](COCc3ccc(Br)cc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: LNDBVZXTWFBEHF-PABCKOPISA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki ~ 75000 nM (pChEMBL 4.125)
Descriptors: MW 542.43, ALogP 2.04, HBA 9, HBD 4, PSA 135.64, QED 0.34
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C
InChIKey: HVEHGQRVGLFZTA-WMCAAGNKSA-O
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition acetylcholinesterase (AChE) enzyme.
Measurement: IC50 = 33.96 nM (pChEMBL 7.46999979019165)
Descriptors: MW 290.39, ALogP 1.92, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): Fc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BEKRKKYUIRMXED-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.42, ALogP 4.25, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN1C(=O)c2cnn(Cc3ccccc3)c2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: FTBKIXUICIWBQE-CABCVRRESA-N
Target: Phosphodiesterase 3B (SINGLE PROTEIN), Bos taurus
UniProt: E1BN64
Assay: Inhibition of Phosphodiesterase 3 from bovine heart
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 321.38, ALogP 2.11, HBA 5, HBD 0, PSA 53.73, QED 0.85
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(N)c3cc(OC)c(OC)cc3n1)CC2
InChIKey: RQCHWAFNIYJAAP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 2.81, HBA 8, HBD 1, PSA 91.96, QED 0.7
Compound (SMILES): Nc1nc(CC[C@@H]2O[C@H](COCc3ccc(Br)cc3)[C@@H](O)[C@H]2O)nc(NC2Cc3ccccc3C2)n1
InChIKey: YKHXZDBNDJXAFC-SGKWCMOWSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki ~ 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 556.46, ALogP 2.43, HBA 9, HBD 4, PSA 135.64, QED 0.31
Compound (SMILES): COc1cc2nc(N3CCN(OCc4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: IJKMIKFXTRSWDR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.46, ALogP 2.48, HBA 8, HBD 1, PSA 85.97, QED 0.68
Compound (SMILES): O.c1ccc(-c2ccc(OCC3CCN(CC4CC4)CC3)cc2)cc1
InChIKey: QSTUVFCLPDKJSU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 321.46, ALogP 4.85, HBA 2, HBD 0, PSA 12.47, QED 0.75
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccc(F)c(F)c1)Oc1ccccc1-3
InChIKey: XGBWGDGYTTWUIM-QRVIBDJDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 401.46, ALogP 7.13, HBA 2, HBD 1, PSA 21.26, QED 0.47
Compound (SMILES): COc1ccc(COCC2CCN(Cc3ccccc3)CC2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: YDAFFVDNGPZHDM-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 325.45, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): Fc1ccc(OCC2CCN(CCC3CC3)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIKey: DVVHNXOMJHKVGO-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.38, ALogP 3.72, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): Brc1cc(Br)c2c(c1)Oc1cc(Br)c(Br)cc1O2
InChIKey: DKKJDGGGXMTZKQ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.78, ALogP 6.63, HBA 2, HBD 0, PSA 18.46, QED 0.35
Compound (SMILES): Brc1cc(Br)c2c(c1)Oc1cc(Br)cc(Br)c1O2
InChIKey: XQDUOAUBGVDINZ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 499.78, ALogP 6.63, HBA 2, HBD 0, PSA 18.46, QED 0.35
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccc(Br)cc2F)c2ccccc2n1C(=O)C(=O)O
InChIKey: UKVZTDNCEQKKKO-RELWKKBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 465.24, ALogP 1.61, HBA 7, HBD 3, PSA 125.92, QED 0.39
Compound (SMILES): COc1cc2nc(N3CCC(c4ccccc4)(c4ccccc4)CC3)nc(N)c2cc1OC
InChIKey: AZNDJFDHVWENRU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.82, HBA 6, HBD 1, PSA 73.5, QED 0.48
Compound (SMILES): O.O=C(CC1CCN(Cc2ccccc2)CC1)c1ccc(C(F)(F)F)cc1
InChIKey: GQIFFTJZIMXDOV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 361.41, ALogP 5.19, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Brc1ccc2c(c1)Oc1ccc(Br)cc1O2
InChIKey: FPZRQZSGNKQNMF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 341.99, ALogP 5.11, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): OC(CC1CCN(CCC2CC2)CC1)c1ccc(F)cc1
InChIKey: XJVTVQBVIHSXNF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 291.41, ALogP 3.76, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC1CC1CN1CCC(COc2ccc(F)cc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: GCFAJFDBHHKGFA-BTJKTKAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.38, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CN(CCCn2c3ccccc3c3cc(N=C=S)ccc32)CC(C)N1C
InChIKey: JEWVQXTWRAAFOV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was evaluated using [3H]WIN-35428 binding to dopamine transporter (DAT) in rat caudate-putamen
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 392.57, ALogP 4.94, HBA 5, HBD 0, PSA 23.77, QED 0.45
Compound (SMILES): Brc1cc2c(cc1Br)Oc1c(cc(Br)c(Br)c1Br)O2
InChIKey: ZIFMQFDZODRVTG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 578.67, ALogP 7.4, HBA 2, HBD 0, PSA 18.46, QED 0.26
Compound (SMILES): Brc1cc2c(cc1Br)Oc1c(Br)c(Br)cc(Br)c1O2
InChIKey: BUTCDYWYGPQTPC-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 578.67, ALogP 7.4, HBA 2, HBD 0, PSA 18.46, QED 0.26
Compound (SMILES): CC1(CN2CCC(COc3ccc(F)cc3)CC2)CC1(Cl)Cl.O=C(O)/C=C/C(=O)O
InChIKey: OMFSDFXHXQENGS-WLHGVMLRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.27, ALogP 4.5, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): O=C(O)CN/N=c1\n(Cc2ccc(F)c(F)c2)c2ccccc2n1C(=O)C(=O)O
InChIKey: ZZAGKISTDZNKHO-RELWKKBWSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration to aldose reductase (ALR-2) obtained from rat lens
Measurement: IC50 = 9720 nM (pChEMBL 5.010000228881836)
Descriptors: MW 404.33, ALogP 0.98, HBA 7, HBD 3, PSA 125.92, QED 0.43
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4OC)CC3)nc(N)c2cc1OC
InChIKey: TVKDDIPFFFMLKI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: The binding affinity towards Alpha-1A adrenergic receptor in the COS cell line.
Measurement: Ki = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 483.53, ALogP 1.97, HBA 10, HBD 1, PSA 121.5, QED 0.51
Compound (SMILES): COc1ccc(C(=O)CC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: JJCZVGWEJHEXPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 323.44, ALogP 4.18, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): Nc1nc(NC2Cc3ccccc3C2)nc([C@H]2C[C@@H](O)[C@H](O)[C@H](OCc3ccccc3)C2)n1
InChIKey: LHJISUHUPXEOQI-PDGJWGCVSA-N
Target: rRNA adenine N-6-methyltransferase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P21236
Assay: Inhibition of ErmAM methylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 2.22, HBA 8, HBD 4, PSA 126.41, QED 0.45
Compound (SMILES): Brc1ccc2c(c1)Oc1cc(Br)c(Br)cc1O2
InChIKey: BYNRLLTUMJGOGR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1.169 nM (pChEMBL 8.930000305175781)
Descriptors: MW 420.88, ALogP 5.87, HBA 2, HBD 0, PSA 18.46, QED 0.45
Compound (SMILES): COc1cc2nc(N(C)Cc3ccccc3)nc(N)c2cc1OC
InChIKey: VHFBRYIVMQCGQD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against Dopamine receptor D2 (Inactive at >1000 nM concentration)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 2.87, HBA 6, HBD 1, PSA 73.5, QED 0.78
Compound (SMILES): Clc1cc2c(cc1Cl)Oc1cc(Br)c(Cl)cc1O2
InChIKey: MEDUBLZGNFZMKG-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 11.51 nM (pChEMBL 7.940000057220459)
Descriptors: MW 366.42, ALogP 6.31, HBA 2, HBD 0, PSA 18.46, QED 0.46
Compound (SMILES): Clc1cc2c(cc1Br)Oc1cc(Br)c(Cl)cc1O2
InChIKey: MYVLLYZAJKDZST-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 0.4467 nM (pChEMBL 9.350000381469727)
Descriptors: MW 410.88, ALogP 6.42, HBA 2, HBD 0, PSA 18.46, QED 0.43
Compound (SMILES): Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2
InChIKey: JZLQUWSWOJPCAK-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Affinity on cytosolic Aromatic hydrocarbon receptor (Ah)
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.78, ALogP 6.63, HBA 2, HBD 0, PSA 18.46, QED 0.35
Compound (SMILES): CN(C)c1cccc(OCC2CCN(CC3CC3)CC2)c1.O
InChIKey: APSAKPVVAQGPPP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: In vitro binding affinity for the mouse sigma opioid receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.44, ALogP 3.25, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)Cc1n[nH]c([C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CCCN=C(N)N)n1
InChIKey: RCPOYFGISLMEBS-CUZNLEPHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Affinity for rat Tachykinin receptor 1 determined in displacement screening by using radioligand 3,4-[3H]-(L-Pro e2) SP.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1328.66
Compound (SMILES): CCNc1ccc(C(=O)N2CCCCc3cc(Cl)ccc32)c(Cl)c1
InChIKey: VMXIDNOKAXEMAW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.29, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): O=C(c1ccc(N2CCCCC2)cc1Cl)N1CCCCc2ccccc21
InChIKey: LZJSZHFQIZDMPK-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.91, ALogP 5.31, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(O)CSC(CCCCNS(=O)(=O)c1ccc(Cl)cc1)CCCc1cccnc1
InChIKey: HYBZRSVSWNULCR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of Thromboxane A2 synthase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.04, ALogP 4.39, HBA 5, HBD 2, PSA 96.36, QED 0.4
Compound (SMILES): O=C(c1ccc(N2CCCC2)cc1Cl)N1CCCCc2cc(Cl)ccc21
InChIKey: QQRYLUZKRVXHHB-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of [3H]AVP binding to human Vasopressin V2 receptor expressed in HeLa cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.33, ALogP 5.58, HBA 2, HBD 0, PSA 23.55, QED 0.67
Compound (SMILES): Cc1ccc(C)c2c1Sc1c(ccc3ccccc13)N2CCCN(C)C
InChIKey: YVPBESDCGKPQTK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to compete with [3H]YM-09151-2 binding to the human dopamine receptor D3 transfected in CHO cells
Measurement: Ki = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.54, ALogP 6.01, HBA 3, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(O)c1cc(-c2cccc([N+](=O)[O-])c2)on1
InChIKey: UADDGBIOHFWIDV-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 234.17, ALogP 1.95, HBA 5, HBD 1, PSA 106.47, QED 0.64
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(-c3nn[nH]n3)no2)c1
InChIKey: KMLGJCZFGXBAIZ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 258.2, ALogP 1.43, HBA 7, HBD 1, PSA 123.63, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MLWXUOVWRAMXFK-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 330.43, ALogP 3.92, HBA 4, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
InChIKey: NHZJRACGGVBOLR-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88867
Assay: Inhibition of rat kidney Kynurenine 3-hydroxylase.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 364.88, ALogP 4.57, HBA 4, HBD 1, PSA 59.06, QED 0.74
Compound (SMILES): Cc1ccc2[nH]c(C(=O)NC3Cc4ccccc4N(C)C3=O)cc2c1
InChIKey: NMGYSFGHNOFZJC-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against recombinant human liver glycogen phosphorylase a (HLGPa)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.39, ALogP 2.79, HBA 2, HBD 2, PSA 65.2, QED 0.76