lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: SGHKXPYOPVKZJP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 354.49, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: RVWFZRGYOXCUSN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: PNQVNINMHSUQSR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 416.57, ALogP 5.77, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CC1)CC3
InChIKey: VSBFHNWLJXFFTK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 430.59, ALogP 5.44, HBA 3, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: NHTWPKUCTUYFEM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.52, ALogP 4.26, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCNC(=O)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: CDJRHRPFKCSONV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.55, ALogP 4.65, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: UDWPHJLFGHTIHV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.59, ALogP 6.16, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc2c(c1)C13CCCCC1C(C2)N(CC1CCC1)CC3
InChIKey: VTNMTWBEHGIRGV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptors expressed in CHO cell membrane
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.62, ALogP 5.83, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1
InChIKey: DPIAJERHFDBLPT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): C1CCC(NC2CCCCC2)CC1.CCC(C)C(=O)[C@]12C(=O)[C@](CC=C(C)C)(C[C@H](CC=C(C)C)[C@@]1(C)CCC=C(C)C)C(=O)C(CC=C(C)C)=C2O
InChIKey: WIICJABXEBVWEP-DHDIBXNPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of dopamine transporter (unknown origin) assessed as suppression of synaptosomal uptake of dopamine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 550.82, ALogP 9.38, HBA 4, HBD 1, PSA 71.44, QED 0.19
Compound (SMILES): O=C(O)/C(O)=C/C(=O)c1cccc(Cc2ccccc2)c1
InChIKey: CRUSKPJMJZAOMS-WJDWOHSUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 282.3, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O
InChIKey: HZQDCMWJEBCWBR-UUOKFMHZSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 259.22, ALogP -2.7, HBA 8, HBD 5, PSA 151.06, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc(C3=NCCN3)cc2)c1
InChIKey: HELGBHFYHFCUBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 506.01, ALogP 2.78, HBA 8, HBD 4, PSA 126.43, QED 0.35
Compound (SMILES): N=C(NN)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: IRUBCSCCMZHHEI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.99, ALogP 2.22, HBA 8, HBD 6, PSA 163.94, QED 0.09
Compound (SMILES): N=C(N)c1ccc(S(=O)(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: SDKQVJOMLLWQKD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 516.03, ALogP 2.37, HBA 8, HBD 5, PSA 168.98, QED 0.17
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)noc3c2)c1
InChIKey: YQPZEPGVMQMDQI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 493.96, ALogP 3.15, HBA 9, HBD 4, PSA 154.09, QED 0.29
Compound (SMILES): N=C(N)c1ccc(C(=O)NCCn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: VTUJEKULEDMDSE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.97, ALogP 2.82, HBA 7, HBD 5, PSA 151.91, QED 0.19
Compound (SMILES): NC1=NCCSc2cc(CNC(=O)Cn3c(-c4cccc(N)c4)c(Cl)nc(NC4CCC4)c3=O)ccc21
InChIKey: DAJGBJRYEALKQA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.08, ALogP 3.24, HBA 9, HBD 4, PSA 140.42, QED 0.34
Compound (SMILES): NCc1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1
InChIKey: MMGDHPDFKPQSQJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.97, ALogP 2.89, HBA 7, HBD 4, PSA 128.06, QED 0.38
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nsc3c2)c1
InChIKey: MUPFANVTHIEROV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.02, ALogP 3.62, HBA 9, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)n[nH]c(=O)c3c2)c1
InChIKey: IBFGWMAGFFTUJG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 520.98, ALogP 2.25, HBA 9, HBD 5, PSA 173.81, QED 0.23
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccc3c(N)nccc3c2)c1
InChIKey: HRYFJQYDZWRTSR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.99, ALogP 3.56, HBA 8, HBD 4, PSA 140.95, QED 0.28
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccnc(N)n2)c1
InChIKey: JLWGOTTZQKBHMS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 454.92, ALogP 1.8, HBA 9, HBD 4, PSA 153.84, QED 0.39
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc[nH]2)c1
InChIKey: SMXFXFXTOWXPSC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 441.92, ALogP 2.19, HBA 7, HBD 4, PSA 130.72, QED 0.4
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCCc2cnc(N)[nH]2)c1
InChIKey: YJGBXIXYLSGQKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of factor 2a
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 456.94, ALogP 1.77, HBA 8, HBD 5, PSA 156.74, QED 0.32
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(C)cc1
InChIKey: AEKWVQVKWFZHDI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.44, ALogP 3.95, HBA 4, HBD 0, PSA 17.07, QED 0.61
Compound (SMILES): CCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: LZSHDMJZIRLVAP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in HeLa cells
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 286.44, ALogP 3.65, HBA 5, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): Cc1ccc2ccc(-c3cccc(C#N)c3)cc2n1
InChIKey: RPEUOKKTGONULE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]MPEP from mGluR5 in rat brain membrane
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 244.3, ALogP 4.08, HBA 2, HBD 0, PSA 36.68, QED 0.65
Compound (SMILES): c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 246.31, ALogP 4.24, HBA 0, HBD 2, PSA 31.58, QED 0.53
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@H](OCC(=O)NC[C@H](NC(=O)C2(C)CCCCC2)C(=O)O)C[C@H]1CNc1ccccn1
InChIKey: SMNXQFKEUFRQPU-BDTNDASRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 559.71, ALogP 2.57, HBA 7, HBD 4, PSA 149.96, QED 0.31
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: AZJYXUVHLYXCJY-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 581.71, ALogP 2.84, HBA 7, HBD 4, PSA 149.96, QED 0.3
Compound (SMILES): CC1(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)CCCCC1
InChIKey: UZVROHMMUDQAOJ-GVAUOCQISA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 595.7, ALogP 2.95, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(C)c(C(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: ZJQXQBNPHQGXKR-VJGNERBWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 617.7, ALogP 3.21, HBA 8, HBD 4, PSA 159.19, QED 0.23
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)OCc3ccccc3)C2)C(=O)O)c(C)c1
InChIKey: OURYZIAAXSSBIO-VJGNERBWSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 653.76, ALogP 2.76, HBA 9, HBD 4, PSA 176.26, QED 0.2
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)CO[C@@H]2C[C@@H](CNc3ccccn3)N(C(=O)CC(C)(C)C)C2)C(=O)O)c(C)c1
InChIKey: PJJWGMOYKFOUPO-VXNXHJTFSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 617.77, ALogP 2.39, HBA 8, HBD 4, PSA 167.03, QED 0.26
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: CGSLGBRMSMBNMX-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 683.78, ALogP 2.77, HBA 10, HBD 4, PSA 185.49, QED 0.18
Compound (SMILES): O=C(CO[C@@H]1C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C1)NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIKey: QYOKHKZTOCBBQY-ARNLJNQMSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 611.68, ALogP 1.84, HBA 9, HBD 4, PSA 176.26, QED 0.21
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: LMTFGZLYPXNJRU-ITHJLQSDSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 647.73, ALogP 3.22, HBA 9, HBD 4, PSA 168.42, QED 0.2
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: XLANGJRVQABTFO-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 647.8, ALogP 2.4, HBA 9, HBD 4, PSA 176.26, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: ZWFUXTUZVCZUMC-CAOCKLPOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 611.74, ALogP 2.85, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)OCc2ccccc2)c1
InChIKey: IPSRDFZOWABPRU-DMDYGQEQSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alpha-V-beta-5 receptor by ELISA
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 625.72, ALogP 2.95, HBA 9, HBD 4, PSA 168.42, QED 0.24
Compound (SMILES): COc1ccnc(NC[C@@H]2C[C@@H](OCC(=O)NC[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)CN2C(=O)CC(C)(C)C)c1
InChIKey: LTEAZKWKEALJQD-WWNPGLIZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alpha-V-beta-3 receptor by ELISA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 589.73, ALogP 2.58, HBA 8, HBD 4, PSA 159.19, QED 0.27
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OCC(=O)O
InChIKey: BHZIXCXGFDVCEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 440.47, ALogP 5.29, HBA 6, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: HLHWPILWJFQPRD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 468.52, ALogP 6.07, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: IYNGJYKTRDXUDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 484.52, ALogP 5.95, HBA 7, HBD 1, PSA 81.54, QED 0.4
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(Cl)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: CHWARMCOUPSGEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 434.97, ALogP 5.7, HBA 6, HBD 1, PSA 72.31, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(C(C)(C)C)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: RZGXJNCOBNXAPV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 456.63, ALogP 6.35, HBA 6, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: VNJJEMOMRQCJFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 452.45, ALogP 5.35, HBA 6, HBD 1, PSA 81.54, QED 0.52
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC(C)(C)C(=O)O
InChIKey: NWOQGTFCVBLDHG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 468.45, ALogP 5.23, HBA 7, HBD 1, PSA 90.77, QED 0.48
Compound (SMILES): Cc1cc(SCc2nc(-c3ccc(OC(F)(F)F)cc3)ns2)ccc1OC1(C(=O)O)CCCC1
InChIKey: VKQSDPFDBIOVSF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma expressed in HEK293 cells by measuring Gal4 luciferase reporter activity
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.56, ALogP 6.48, HBA 7, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): Fc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cn1
InChIKey: GUMDMUQIPWJZQD-RBSFLKMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced mean current response by two-electrode voltage clamp electrophysiology assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 269.32, ALogP 2.89, HBA 3, HBD 1, PSA 37.81, QED 0.85
Compound (SMILES): COc1cc(COc2cc(O)c3c(=O)cc(C(=O)O)oc3c2)ccc1NC(=O)C(=O)O
InChIKey: VPQTWQRHEYLDMH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 429.34, ALogP 1.81, HBA 8, HBD 4, PSA 172.6, QED 0.42
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)cc4)cc3o2)cc1
InChIKey: PEWNPFQOJLWZAH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 532.51, ALogP 3.08, HBA 8, HBD 4, PSA 164.4, QED 0.24
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(C#N)c4)cc3o2)cc1
InChIKey: NNFRKDPIXARSJH-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 557.52, ALogP 2.95, HBA 9, HBD 4, PSA 188.19, QED 0.22
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=O)c3c(O)cc(OCCc4ccc(NC(=O)C(=O)O)c(OC)c4)cc3o2)cc1
InChIKey: MLDHFNNJFGENAK-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P00346
Assay: Inhibition of pig heart mitochondrial MDH
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 562.53, ALogP 3.09, HBA 9, HBD 4, PSA 173.63, QED 0.21
Compound (SMILES): O=C1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: ZLDCLRRKTDHPKZ-IFMALSPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 335.45, ALogP 3.7, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BDTNDASRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-BHIFYINESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@]23CCC[C@H]([C@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-YPAWHYETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): Oc1cccc([C@@]23CCC[C@@H]([C@@H]2O)N(CCc2ccccc2)CC3)c1
InChIKey: YJDWRJHIVSZYJV-FKBYEOEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.46, ALogP 3.49, HBA 3, HBD 2, PSA 43.7, QED 0.9
Compound (SMILES): C=C1[C@@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-GOTSBHOMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C=C1[C@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: NDRKRHOOZQTUCO-DHIUTWEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 333.48, ALogP 4.69, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): C[C@@H]1[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-YFXJRYMSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H]1[C@H]2CCC[C@]1(c1cccc(O)c1)CCN2CCc1ccccc1
InChIKey: FJRARMQVERMSNJ-NMNUPHIUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 335.49, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1
InChIKey: DLMOVPAUHQQYHA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 286.24, ALogP 1.09, HBA 6, HBD 3, PSA 107.97, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)NCc3nc(-c4ccccc4)c[nH]3)sc2c1
InChIKey: KLRFOLXMDIPPKI-UHFFFAOYSA-N
Target: Enoyl-(Acyl-carrier-protein) reductase (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: Q9FBC5
Assay: Inhibition of Streptococcus pneumoniae KU197 FabK
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 427.51, ALogP 3.41, HBA 6, HBD 3, PSA 116.84, QED 0.45
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-CYBMUJFWSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCN1
InChIKey: OGOLMGZJNRNULQ-ZDUSSCGKSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX 821002 from human adrenergic alpha-2B receptor expressed in CHO cells
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 266.34, ALogP 3.12, HBA 3, HBD 1, PSA 33.62, QED 0.92
Compound (SMILES): C[C@@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-GFCCVEGCSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): C[C@H](Oc1ccccc1-c1cccc([N+](=O)[O-])c1)C1=NCCN1
InChIKey: NMSAVNXFCXMJJY-LBPRGKRZSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX 821002 from human adrenergic Alpha-2C receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 311.34, ALogP 3.03, HBA 5, HBD 1, PSA 76.76, QED 0.68
Compound (SMILES): CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12
InChIKey: RSUMDJRTAFBISX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.48, ALogP 6.79, HBA 2, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): O=C(NC1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: VESXWSWSGQONHC-UHFFFAOYSA-N
Target: Epoxide hydrolase B (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P95276
Assay: Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherichia coli BL21 using CMNPC as substrate after 30 mins by fluorescent assay relative to control
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.42, ALogP 3.59, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: KNBWKJBQDAQARU-KSSCSKLYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase by fluorescent assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.53, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1
InChIKey: KADJNIZPPHNUBR-SYYABDKXSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.21, ALogP 3.59, HBA 4, HBD 2, PSA 62.72, QED 0.6
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(Br)cccc32)\Nc2ccccc2\1
InChIKey: GSXNABRCKCRBSO-MXMYYPTISA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(Cl)cccc32)\Nc2ccccc2\1
InChIKey: KGGUWCRKBQMNMR-SYYABDKXSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 325.76, ALogP 3.48, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(Cl)cccc32)\Nc2ccccc2\1
InChIKey: LBYSQHLOHIZNJL-MXMYYPTISA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.77, ALogP 3.4, HBA 5, HBD 2, PSA 79.79, QED 0.47
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1
InChIKey: XUWKWIKADARYAS-SYYABDKXSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.3, ALogP 2.97, HBA 4, HBD 2, PSA 62.72, QED 0.63
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(F)cccc32)\Nc2ccccc2\1
InChIKey: LUYOXALQAMSHJK-MXMYYPTISA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 337.31, ALogP 2.88, HBA 5, HBD 2, PSA 79.79, QED 0.48
Compound (SMILES): CO/N=C1C(=C2\C(=O)Nc3c(I)cccc32)\Nc2ccccc2\1
InChIKey: JEKXIPSCEROIJR-SYYABDKXSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.21, ALogP 3.43, HBA 4, HBD 2, PSA 62.72, QED 0.42
Compound (SMILES): CC(=O)O/N=C1C(=C2\C(=O)Nc3c(I)cccc32)\Nc2ccccc2\1
InChIKey: AZLQEBOVOFBYGA-MXMYYPTISA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant aurora C kinase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 445.22, ALogP 3.35, HBA 5, HBD 2, PSA 79.79, QED 0.31
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: CVIMVOKGOJOOSP-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 398.93, ALogP 5.14, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(C)c(C)c3)CC2)c1
InChIKey: ZGGXNCTZASWEAU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 392.54, ALogP 5.1, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(CCCC(=O)c3ccc(Cl)cc3)CC2)c1
InChIKey: XZHJITMMAUAOIV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 426.99, ALogP 5.78, HBA 3, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: VCNZQKOEJRCPML-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 3373 nM (pChEMBL 5.46999979019165)
Descriptors: MW 433.64, ALogP 5.13, HBA 3, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): CCCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: IIEKSILFYZPUHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 3191 nM (pChEMBL 5.5)
Descriptors: MW 447.67, ALogP 5.52, HBA 3, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): CCCCc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: GLAJHBSVLZCXST-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 461.69, ALogP 5.91, HBA 3, HBD 1, PSA 35.58, QED 0.42
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: CPWLTNLRAGBWKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 4824 nM (pChEMBL 5.320000171661377)
Descriptors: MW 447.67, ALogP 5.69, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): CC(C)(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: BLCHSWWAUDRFLL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiroperidol from human recombinant Dopamine D2 long receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 461.69, ALogP 5.86, HBA 3, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2-c2ccccc2)CC1)NC1CCCc2ccccc21
InChIKey: NMZIDFFHGCRAJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 481.68, ALogP 6.23, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): CN(C)c1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: AYPZPRUFAPTKJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 448.66, ALogP 4.63, HBA 4, HBD 1, PSA 38.82, QED 0.57
Compound (SMILES): CNc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: MOARTSKNGANIHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 1587 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.63, ALogP 4.6, HBA 4, HBD 2, PSA 47.61, QED 0.57
Compound (SMILES): CC(=O)Nc1ccccc1N1CCN(CCCCCC(=O)NC2CCCc3ccccc32)CC1
InChIKey: DFLMNRNLACOXKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 3521 nM (pChEMBL 5.449999809265137)
Descriptors: MW 462.64, ALogP 4.52, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2F)CC1)NC1CCCc2ccccc21
InChIKey: GJXLROXNFUKMEK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 423.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)NC1CCCc2ccccc21
InChIKey: XJYAXSYLDGSUII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley cortex membrane
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 406.57, ALogP 3.96, HBA 4, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccccc4)cc3)CC2)c1
InChIKey: BNQLJQAWDJNCDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 428.58, ALogP 6.45, HBA 3, HBD 1, PSA 41.57, QED 0.47
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)cc4)cc3)CC2)c1
InChIKey: INIGBMVFQMXBFW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.02, ALogP 7.11, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1ccc(Oc2ccc(CN3CCC(c4cccc(NC(=O)C(C)C)c4)CC3)cc2)cc1
InChIKey: RBVKMXSYCQGAEL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97639
Assay: Antagonist activity at rat MCH1 receptor expressed in HEK293 cells by FLIPR calcium mobility assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 458.6, ALogP 6.46, HBA 4, HBD 1, PSA 50.8, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(Cl)c(Cl)c4)cc3)CC2)c1
InChIKey: TVUCFWYHYFWZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 497.47, ALogP 7.76, HBA 3, HBD 1, PSA 41.57, QED 0.36
Compound (SMILES): CC(C)C(=O)Nc1cccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)c1
InChIKey: MJDBJIACJNGVIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 464.56, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1ccc(C2CCN(Cc3ccc(Oc4ccc(F)c(F)c4)cc3)CC2)cc1NC(=O)C(C)C
InChIKey: ZYUVYNFTIYISBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1
InChIKey: VMLZFUVIKCGATC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 478.58, ALogP 7.04, HBA 3, HBD 1, PSA 41.57, QED 0.4
Compound (SMILES): CCOCCOCCOCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NBKGUPAYHLZPHD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH by fluorescent assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.57, ALogP 3.49, HBA 4, HBD 2, PSA 68.82, QED 0.44
Compound (SMILES): c1ccc(CSc2nnc(Nc3ccccc3)[nH]2)cc1
InChIKey: QBUZLNWDECJZMT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Mn2+-MetAP2
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 282.37, ALogP 3.84, HBA 4, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): c1ccc(Nc2nnc(SCc3cccs3)[nH]2)cc1
InChIKey: ZFDIBBRTRVLKAH-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Mn2+-MetAP2
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 288.4, ALogP 3.9, HBA 5, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIKey: DDWGQGZPYDSYEL-LSDHHAIUSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsome CYP2D6 in assessed as [14C]formaldehyde formation
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 354.36, ALogP 2.72, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C1OC[C@H](Cc2ccc3c(c2)OCO3)/C1=C\c1ccc2c(c1)OCO2
InChIKey: CMJGAYUQSLJSCR-ULIPXBITSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 352.34, ALogP 2.94, HBA 6, HBD 0, PSA 63.22, QED 0.63
Compound (SMILES): CCN(Cc1ccccc1)Cc1ccc(-c2cc3cc(OC)c(OC)cc3oc2=O)cc1
InChIKey: PNZIOQNBQOTGPK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine by Ellman's method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 429.52, ALogP 5.5, HBA 5, HBD 0, PSA 51.91, QED 0.35
Compound (SMILES): COc1cc2cc(-c3ccc(CN(CCO)Cc4ccccc4)cc3)c(=O)oc2cc1OC
InChIKey: VFAABMDLNHZKGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 35100 nM (pChEMBL 4.460000038146973)
Descriptors: MW 445.52, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.38
Compound (SMILES): COc1cc2cc(-c3ccc(C[N+](C)(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC.[I-]
InChIKey: QORXOGZMDOMBOV-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE assessed as hydrolysis of acetylthiocholine by Ellman's method
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 430.52, ALogP 5.25, HBA 4, HBD 0, PSA 48.67, QED 0.3
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=N)N)cc1
InChIKey: KGSVTIOPRMVDLA-NTUHNPAUSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by spectrofluorimetric analysis
Measurement: Kd = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.26, ALogP 0.57, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): O=C(NNC(=O)c1ccncc1)c1ccncc1
InChIKey: HDADCMZPLLONGB-UHFFFAOYSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa MPAO1 wild type apo heme oxygenase by spectrofluorimetric analysis
Measurement: Kd = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 242.24, ALogP 0.55, HBA 4, HBD 2, PSA 83.98, QED 0.75
Compound (SMILES): CC(C)c1ccccc1Nc1nc(SCc2cccs2)n[nH]1
InChIKey: QMNSHLAPQLBIGP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Co2+-MetAP2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.48, ALogP 5.03, HBA 5, HBD 2, PSA 53.6, QED 0.62
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccco2)[nH]1
InChIKey: QCOPJYWOSKSQNT-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Mn2+-MetAP2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC(C)c1ccccc1Nc1nnc(SCc2ccoc2)[nH]1
InChIKey: WBEWXICVXWDFIC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human recombinant Mn2+-MetAP2
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 314.41, ALogP 4.56, HBA 5, HBD 2, PSA 66.74, QED 0.65
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: MPDGHEJMBKOTSU-YKLVYJNSSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.69, ALogP 6.41, HBA 3, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): COc1ccc2c(c1)NC(=O)c1ccc(-c3ccc(N)c(OC)c3)cc1N2
InChIKey: IKBCATXQFWJEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Cell cycle arrest in HeLa cells assessed as accumulation at G2/M phase by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.4, ALogP 4.26, HBA 5, HBD 3, PSA 85.61, QED 0.61
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCS4(=O)=O)cc2NC3=O)ccc1N
InChIKey: UTLBOABGOPSOKF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Cell cycle arrest in HeLa cells assessed as accumulation at G2/M phase by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.79, HBA 6, HBD 3, PSA 113.76, QED 0.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(N4CCCC4=O)cc2NC3=O)ccc1N
InChIKey: PYUHDLKZSFHNLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Cell cycle arrest in HeLa cells assessed as accumulation at G2/M phase by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 4.38, HBA 5, HBD 3, PSA 96.69, QED 0.55
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2cc(N)ccc2NC3=O)ccc1N
InChIKey: DWIPJLDMMUUBRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Cell cycle arrest in HeLa cells assessed as accumulation at G2/M phase by FACS assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.39, ALogP 3.84, HBA 5, HBD 4, PSA 102.4, QED 0.53