lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cnc2c(C)cccc2c1NCCCN1CCOCC1
InChIKey: STOGPKPFDLLBDD-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 357.45, ALogP 2.85, HBA 6, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1cc(CNCCc2ccc(Cl)cc2)cc(OC)c1O
InChIKey: UTQRIOBWBSBXPN-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 321.8, ALogP 3.4, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1
InChIKey: CPJKJYRQDTXRIM-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 383.49, ALogP 3.79, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): CCCCN(CCCC)CC1OCc2ccccc2CO1
InChIKey: CSKUMZNKDOLGDT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 291.44, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): COc1ccc2nc(C)cc(Nc3ccc(N4CCOCC4)cc3)c2c1.Cl
InChIKey: AOLWGWFOTMKZOC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 4.13, HBA 5, HBD 1, PSA 46.62, QED 0.77
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)c3ccco3)nc12
InChIKey: ZOPWCARGUOSWHW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 349.42, ALogP 4.44, HBA 5, HBD 0, PSA 59.23, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2cccnc2)CC1
InChIKey: UZLRNDHSQJVNMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.03, ALogP 3.59, HBA 6, HBD 1, PSA 74.77, QED 0.52
Compound (SMILES): CCCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DLOKIPLRZLLUNJ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 = 6745 nM (pChEMBL 5.170000076293945)
Descriptors: MW 381.52, ALogP 4.25, HBA 5, HBD 2, PSA 63.17, QED 0.52
Compound (SMILES): Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCCCC3)nc12
InChIKey: MMEGXGKPJBFANM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 365.5, ALogP 5.11, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): OC(CNC1CCCC1)Cn1c2ccccc2c2ccccc21
InChIKey: UIWHEXAVANZGHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q25917
Assay: MMV: MAP2K Protein kinase inhibition assay using recombinant PfMAP2K, protein substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 0.5 mM DTT, 1 mM MgCl2, 0.5 mg/mL BSA, and 10 ug/ml MAP2 in a buffer of 50 mM HEPES (pH 7.0). 0.5 mg/mL histone III-S served as the substrate (13); 100 uM AMP-PNP, an ATP analog, was used as a control inhibitor. Incubation time was 4 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.43, ALogP 3.69, HBA 3, HBD 2, PSA 37.19, QED 0.75
Compound (SMILES): CCCCCC(O)(c1ccccc1)C(CN1CCOCC1)c1ccccc1.Cl
InChIKey: LESRJBCVPLMQJX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.53, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.66
Compound (SMILES): O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1
InChIKey: MXEWFUONLMVUJE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 410.39, ALogP 3.49, HBA 7, HBD 2, PSA 114.18, QED 0.53
Compound (SMILES): Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: ZGCNQHDVSASYMK-VQHVLOKHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP 3.82, HBA 3, HBD 2, PSA 53.35, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1
InChIKey: QTKNMWPRIAHBLL-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 369.47, ALogP 4.94, HBA 4, HBD 0, PSA 46.09, QED 0.65
Compound (SMILES): CCC(=O)NC(c1ccccc1Cl)c1ccc2cccnc2c1O
InChIKey: AWCFIQDSTVKBNT-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAPtide addition measured for 105 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.81, ALogP 4.21, HBA 3, HBD 2, PSA 62.22, QED 0.75
Compound (SMILES): Oc1ccc(Br)cc1CN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: UDBUKNAECQQGSK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmPfHT that are glucose transport deficient and complemented with the Plasmodium falciparum hexose transporter. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 395.73, ALogP 4.13, HBA 3, HBD 1, PSA 26.71, QED 0.84
Compound (SMILES): COc1ccc(C(O)(CCC(C)C)C(CN2CCOCC2)c2ccccc2)cc1.Cl
InChIKey: IVFYVKWDQAKUBA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 397.56, ALogP 4.44, HBA 4, HBD 1, PSA 41.93, QED 0.68
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(C)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: IGKWIHYNVWWXOU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 467.52, ALogP 3.73, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): Br.CCn1c2c(c(=N)c3c1CCC3)CCCC2
InChIKey: KDEBGIMNCASXLM-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 216.33, ALogP 2.35, HBA 2, HBD 1, PSA 28.78, QED 0.75
Compound (SMILES): CC(=O)c1c(C(C)=O)c(C)n(Cc2ccc(Cl)cc2)c1C
InChIKey: PPMOOBOFWGQFGC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.79, ALogP 4.21, HBA 3, HBD 0, PSA 39.07, QED 0.79
Compound (SMILES): COc1cc(SC)ccc1C(=O)N1CCCC(C)C1
InChIKey: JVFMMAIMHHHKEZ-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 279.41, ALogP 3.29, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(-c2nc(-c3ccncc3)no2)cc1
InChIKey: IIDBTGTXYSBETK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 279.34, ALogP 4.1, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): Cc1ccc(Nc2nc(NCCO)c3ccccc3n2)cc1C.Cl
InChIKey: ZGZOYCYIXXYYOB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.39, ALogP 3.39, HBA 5, HBD 3, PSA 70.07, QED 0.67
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(-c2cc(C(F)(F)F)nc(-c3ccccc3)n2)c1
InChIKey: QJAVBEBOJYWTSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 361.28, ALogP 4.44, HBA 5, HBD 1, PSA 89.15, QED 0.55
Compound (SMILES): Cc1cccc(NC(c2ccccc2C)c2ccc3ccc(C)nc3c2O)n1
InChIKey: CJMZOSQIZSOMOE-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 369.47, ALogP 5.46, HBA 4, HBD 2, PSA 58.04, QED 0.5
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)cc1
InChIKey: GDEYSCBSQAECPV-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 384.5, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): COc1nc(-c2ccncc2)nc2ccccc12
InChIKey: CITNOEGVWLNGTQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.26, ALogP 2.7, HBA 4, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): CCCC(=O)NC(c1ccccc1OC)c1ccc2cccnc2c1O
InChIKey: UQCPLKYCEZJXES-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 350.42, ALogP 3.95, HBA 4, HBD 2, PSA 71.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1c3ccccc3N=C(c3ccc(C)cc3)CC21
InChIKey: CFQPOWRJAPPJEW-UHFFFAOYSA-N
Target: Proline--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8I5R7
Assay: MMV: ProRS recombinant Plasmodium falciparum Prolyl-tRNA-synthetase, assay with yeast tRNA, ATP, and proline and 3 uM MMV malaria box compound, assay read out with kinase glo as % inhibition.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 398.46, ALogP 5.24, HBA 4, HBD 0, PSA 51.13, QED 0.61
Compound (SMILES): O=C(Cc1ccccc1)NC(c1ccc(Cl)cc1)c1c(O)ccc2ccccc12
InChIKey: UANYQOUDIMIUKC-UHFFFAOYSA-N
Target: Putative uncharacterized protein pk7 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O96214
Assay: MMV: PK7 Protein kinase inhibition assay using recombinant PfPK7, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1 uM ATP, 2 mM DTT, 20 mM MgCl2, 2 mM MnCl2, 0.01% BSA, and 6 ug/ml PK7, in a buffer of 20 mM Tris-HCl (pH 7.5). The enzyme itself was the only substrate present (since autophosphorylation occurs); 100 uM 1NA-PP1 was used as a control inhibitor.  Incubation time was 3 hours.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.89, ALogP 5.65, HBA 2, HBD 2, PSA 49.33, QED 0.45
Compound (SMILES): CCOCc1cc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)c(O)c2ncccc12
InChIKey: KNEUIQKLGWBCKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.49, ALogP 4.82, HBA 5, HBD 1, PSA 48.83, QED 0.59
Compound (SMILES): CCCCCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21.Cl
InChIKey: DTIIIBSMXCOVDS-UHFFFAOYSA-N
Target: Glucose transporter (SINGLE PROTEIN), Leishmania mexicana
UniProt: O61059
Assay: ST_JUDE_LEISH: Cytotoxicity against transgenic Leishmania Mexicana promastigotes LmGT2 that are glucose transport deficient and complemented with the L. Mexicana glucose transporter 2. Activity is measured by by DNA content using SYBR green in vitro
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 2, PSA 63.17, QED 0.56
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)CNC2CCCC2)CCCC1.O=C(O)C(=O)O
InChIKey: STHKERSTWXSVOX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 326.48, ALogP 3.72, HBA 3, HBD 2, PSA 37.19, QED 0.88
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2(OC1c1cccc(F)c1)C(=O)c1ccccc1C2=O
InChIKey: BEYHXTRSACTXAI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 410.35, ALogP 2.36, HBA 7, HBD 0, PSA 95.97, QED 0.57
Compound (SMILES): O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-NRFANRHFSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccc(F)cc3)nn2)CC1
InChIKey: XRTAVSIPSGJVGV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CCCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: HIVMNLBUPXZGPA-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 499.99, ALogP 5.44, HBA 4, HBD 0, PSA 64.41, QED 0.48
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCCC2
InChIKey: HTFLUZNOSRBKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 394.54, ALogP 2.96, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cn1
InChIKey: RCNVLPYVUMMOKT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.51, ALogP 4.04, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: COTQFOUJZXUUCG-OAQYLSRUSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 499.49, ALogP 2.92, HBA 6, HBD 2, PSA 98.66, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: QTBRDMNOZGAPAG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD1 in human 293A cells assessed as conversion of [14C]stearate to [14C]oleate after 60 mins in presence of S9 microsomal fraction
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.54, ALogP 3.35, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccsc3)nn2)CC1
InChIKey: YUOGITYDNCIOEO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCCC2)c1
InChIKey: BOFBXHXQNKHAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.55, ALogP 4.24, HBA 3, HBD 1, PSA 66.48, QED 0.83
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nc1
InChIKey: MUHICHNUYXZQMZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.51, ALogP 4.04, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccc(F)cc3)CC2)nn1
InChIKey: RSPGODWWHKNLIZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 448.5, ALogP 3.18, HBA 6, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccn3)nn2)CC1
InChIKey: UVBXNVJUKVHGQV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NC2CCCC2)c1
InChIKey: CNDQSCXSSCTHKH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.53, ALogP 3.9, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCS(=O)(=O)CC2)c1
InChIKey: MPUBOOZTCLFQDW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 416.57, ALogP 2.1, HBA 5, HBD 1, PSA 100.62, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3)nn2)CC1
InChIKey: PSOBORQSDNHBBG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 460.53, ALogP 3.05, HBA 7, HBD 2, PSA 104.65, QED 0.5
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccccc3F)nn2)CC1
InChIKey: GNPRRBLFZQIRCI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CC[C@H](O)C2)c1
InChIKey: OOUPVYXHLAIXAB-HNNXBMFYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 368.5, ALogP 2.43, HBA 4, HBD 2, PSA 86.71, QED 0.84
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: TVSDBYTZFAQONZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 483.49, ALogP 3.43, HBA 5, HBD 1, PSA 78.43, QED 0.58
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)NCC2CC2)c1
InChIKey: MHRHURBQZMUUAD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 352.5, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DVUOOXZFSLIMAG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.9, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.67
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)c(C)cc1C
InChIKey: OXOOKSGNJDXRGS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.5, ALogP 2.7, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3C(F)(F)F)CC2)nn1
InChIKey: WBULXKBWHYGHMK-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.51, ALogP 4.06, HBA 6, HBD 2, PSA 95.42, QED 0.48
Compound (SMILES): CC(C)S(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: KUWKSBLXZVHOLM-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.57
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3OC(F)(F)F)CC2)nn1
InChIKey: GTAOGLKFEWOPTJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.5, ALogP 3.94, HBA 7, HBD 2, PSA 104.65, QED 0.44
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccnc3)nn2)CC1
InChIKey: OJLASFAHNJPVLA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccs3)nn2)CC1
InChIKey: DXJDBXBFXWUNBP-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.56, ALogP 3.41, HBA 7, HBD 2, PSA 95.42, QED 0.54
Compound (SMILES): CCCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: YFCOZFVKDGNSQY-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.96, ALogP 5.05, HBA 4, HBD 0, PSA 64.41, QED 0.55
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCC[C@@H]2CO)c1
InChIKey: QXAOYNQWYDNRAL-MRXNPFEDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 382.53, ALogP 2.82, HBA 4, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: MICGRTLHXGYMDR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.52, ALogP 4.64, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3ccncc3)nn2)CC1
InChIKey: DLPFHBFBUBWLBM-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.52, ALogP 2.74, HBA 7, HBD 2, PSA 108.31, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: GIRSNKRRSYXJKZ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 471.93, ALogP 4.66, HBA 4, HBD 0, PSA 64.41, QED 0.61
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(S(=O)(=O)N2CCOCC2)c(C)c(C)c1C
InChIKey: YUUDKAGYRXFRTR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 382.53, ALogP 3.01, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCSC2)c1
InChIKey: UAKWVTSOSZTVCH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 370.54, ALogP 3.37, HBA 4, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): O=C(NCC(O)c1ccccc1)c1ccc(N2CCC(C(=O)c3ccccc3)CC2)nn1
InChIKey: IDPZZOYWDBJFMQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 430.51, ALogP 3.04, HBA 6, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc2c(c(S(=O)(=O)N3CCOCC3)c1)CCC2
InChIKey: HWFCLBPSZFIZHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 380.51, ALogP 2.57, HBA 4, HBD 1, PSA 75.71, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(C)c(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: GRVIRAHUADMZRK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 366.53, ALogP 3.85, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NCC(O)c3cccc(F)c3)nn2)CC1
InChIKey: GTXTVLCIXHWSIV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of Scd1 in mouse liver microsomes assessed as conversion of [14C]stearate to [14C]oleate pretreated for 10 mins measured after 60 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.53, ALogP 3.49, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): CC(C)CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: DPXITRVBJLQXDO-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.99, ALogP 5.3, HBA 4, HBD 0, PSA 64.41, QED 0.52
Compound (SMILES): Nc1nccc(Nc2cc(-c3ccc4ccccc4c3)c3[nH]ncc3c2)n1
InChIKey: QFBSSUZRFADVOK-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 352.4, ALogP 4.5, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]nc(-c4ccc[nH]4)c3c2)n1
InChIKey: GUCGAGSVDISAAV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 291.32, ALogP 2.67, HBA 5, HBD 4, PSA 108.3, QED 0.46
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: PSCZYTUSQHDICG-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 387.84, ALogP 4.2, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RSLXSKBLDYLVTA-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.91, ALogP 4.54, HBA 3, HBD 0, PSA 47.34, QED 0.76
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: LPNFSDSLOPBCHK-KSSFIOAISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.88, ALogP 4.22, HBA 4, HBD 1, PSA 67.57, QED 0.74
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FRPRDXYTPMUZFL-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 435.88, ALogP 5.25, HBA 3, HBD 0, PSA 47.34, QED 0.64
Compound (SMILES): Nc1ncc2[nH]cc(-c3ccc4[nH]ncc4c3)c2n1
InChIKey: YUOAHRDCBUETRH-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 250.26, ALogP 2.08, HBA 4, HBD 3, PSA 96.27, QED 0.48
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ZHVWBUHPSWVAML-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 389.91, ALogP 3.25, HBA 4, HBD 0, PSA 64.41, QED 0.79
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: WEGADTMKEWZTLK-JXFKEZNVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 397.91, ALogP 3.51, HBA 4, HBD 1, PSA 67.57, QED 0.84
Compound (SMILES): Nc1nccc(Nc2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)n1
InChIKey: XWCMINXOFGQDEA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 358.43, ALogP 4.56, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): Cn1cc(-c2ccc3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: KFTQIFQTWCAPPQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 2, PSA 85.41, QED 0.55
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2cccc(C(F)(F)F)c2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: LOEUVGBTLRPLCH-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.9, ALogP 4.27, HBA 4, HBD 0, PSA 64.41, QED 0.67
Compound (SMILES): CCOC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: QYUYFOWGNPQAJW-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.9, ALogP 4.9, HBA 4, HBD 0, PSA 56.57, QED 0.7
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: MLRFDIZASVKYGN-FQEVSTJZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 399.9, ALogP 4.68, HBA 3, HBD 0, PSA 47.34, QED 0.73
Compound (SMILES): COCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JMTSNXAVVBUXPQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 454.56, ALogP 5.48, HBA 7, HBD 2, PSA 94.64, QED 0.33
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WIJJCLHTLMPDEH-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.88, ALogP 4.37, HBA 4, HBD 0, PSA 56.57, QED 0.79
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)[C@H](C)O)C1
InChIKey: OLYSPLGWDSKWNE-YWZLYKJASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 415.9, ALogP 3.65, HBA 4, HBD 1, PSA 67.57, QED 0.81
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2Br)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OGUUDCBPGBXZHI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.8, ALogP 4.01, HBA 4, HBD 0, PSA 64.41, QED 0.66
Compound (SMILES): C[C@H](O)C(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: CMZXSMVOPYKKIR-UGSOOPFHSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 452.77, ALogP 4.51, HBA 4, HBD 1, PSA 67.57, QED 0.72
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]nc(-c4ccc5ccccc5c4)c3c2)n1
InChIKey: IZXPFVIQVFQGBQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 352.4, ALogP 4.5, HBA 5, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2C#N)c2ccc(C#N)c(Cl)c2)C1
InChIKey: VULXLZZXKAOWKQ-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.92, ALogP 3.12, HBA 5, HBD 0, PSA 88.2, QED 0.75
Compound (SMILES): Cc1ccccc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(S(C)(=O)=O)C1
InChIKey: OTRAFCFYTZJLKH-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.94, ALogP 3.56, HBA 4, HBD 0, PSA 64.41, QED 0.77
Compound (SMILES): NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: JPOSFPUHBHRUAX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 425.52, ALogP 4.4, HBA 7, HBD 3, PSA 111.43, QED 0.39
Compound (SMILES): Cc1ccc(F)cc1CN(c1ccc(C#N)c(Cl)c1)[C@H]1CCN(C(=O)OC(C)C)C1
InChIKey: GQWYUVJFOCQPDO-NRFANRHFSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.92, ALogP 5.29, HBA 4, HBD 0, PSA 56.57, QED 0.65
Compound (SMILES): Nc1nccc(Nc2cc(-c3cc4ccccc4o3)c3[nH]ncc3c2)n1
InChIKey: IQDDLNJTLVXFQA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 342.36, ALogP 4.09, HBA 6, HBD 3, PSA 105.65, QED 0.46
Compound (SMILES): CS(=O)(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: WWMZDVNNRCLYSM-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.9, ALogP 3.39, HBA 4, HBD 0, PSA 64.41, QED 0.76
Compound (SMILES): Nc1nccc(Nc2cc(I)c3[nH]ncc3c2)n1
InChIKey: FOIYZNZAROTCFF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 352.14, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): CC(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: IMKBAQWLEDSCAP-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 449.9, ALogP 5.49, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): CCC(=O)N1CC[C@H](N(Cc2cc(Cl)ccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: ITCRYTWKRKCGDZ-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 436.77, ALogP 5.54, HBA 3, HBD 0, PSA 47.34, QED 0.62
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]ncc3c2)n1
InChIKey: NPMHMBDYTAGTEV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 226.24, ALogP 1.68, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]nc(-c4ccsc4)c3c2)n1
InChIKey: HGKSWPMTSBTIJQ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 308.37, ALogP 3.41, HBA 6, HBD 3, PSA 92.51, QED 0.54
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1
InChIKey: RHIRAZNYICWNFG-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.85, ALogP 4.06, HBA 4, HBD 0, PSA 56.57, QED 0.82
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIKey: NVOCQOGZMRFZMI-KRWDZBQOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 404.3, ALogP 4.71, HBA 4, HBD 0, PSA 56.57, QED 0.74
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cccc(F)c2F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: FKSOCJRHXHEXDT-INIZCTEOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 405.83, ALogP 4.34, HBA 4, HBD 0, PSA 56.57, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)N1CC[C@H](N(Cc2ccccc2C(F)(F)F)c2ccc(C#N)c(Cl)c2)C1
InChIKey: OIANLDXMUCMGOG-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.93, ALogP 5.88, HBA 3, HBD 0, PSA 47.34, QED 0.57
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]nc(I)c3c2)n1
InChIKey: PRGFYUBQSMZPNY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 352.14, ALogP 2.28, HBA 5, HBD 3, PSA 92.51, QED 0.62
Compound (SMILES): Nc1nccc(Nc2ccc3[nH]nc(-c4cc5ccccc5s4)c3c2)n1
InChIKey: LKOUCBSSBZXDFY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 358.43, ALogP 4.56, HBA 6, HBD 3, PSA 92.51, QED 0.44
Compound (SMILES): Nc1ncc2[nH]cc(-c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)c2n1
InChIKey: UFEDSAVXRGQCQV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 382.45, ALogP 4.97, HBA 5, HBD 3, PSA 96.27, QED 0.39
Compound (SMILES): NCCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIKey: LRZYYIZFBXFSJB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 439.55, ALogP 4.79, HBA 7, HBD 3, PSA 111.43, QED 0.36
Compound (SMILES): Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CCNCC1
InChIKey: USFSEVLTPLUQBS-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 493.64, ALogP 5.83, HBA 7, HBD 3, PSA 97.44, QED 0.28
Compound (SMILES): COC(=O)N1CC[C@H](N(Cc2cc(F)ccc2C)c2ccc(C#N)c(Cl)c2)C1
InChIKey: UOPVVQWLFUUMSP-IBGZPJMESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of PR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 401.87, ALogP 4.51, HBA 4, HBD 0, PSA 56.57, QED 0.76
Compound (SMILES): Nc1nccc(Nc2cc(-c3ccsc3)c3[nH]ncc3c2)n1
InChIKey: PJTADZPJMSFJHE-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 308.37, ALogP 3.41, HBA 6, HBD 3, PSA 92.51, QED 0.54