lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(-c2c[nH]cn2)cc1
InChIKey: XHLKOHSAWQPOFO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant indoleamine 2,3-dioxygenase in presence of D-tryptophan substrate
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): c1ccc(Cn2ccnc2)cc1
InChIKey: KKKDZZRICRFGSD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Binding affinity to QPCT (unknown origin) assessed as inhibition constant
Measurement: Ki = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 158.2, ALogP 1.93, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): N=C(N)Nc1ccccc1
InChIKey: QRJZGVVKGFIGLI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against Urokinase-type plasminogen activator
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 135.17, ALogP 0.99, HBA 1, HBD 3, PSA 61.9, QED 0.4
Compound (SMILES): CC(C)(Cl)CC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: NPNBSWGEGKXDPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration (in uM) to inhibit 50% of Prostaglandin G/H synthase 1 (COX-1) and is expressed in IC50.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.88, ALogP 5.24, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CCOCCn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O
InChIKey: LTKADXBHDBCMBY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 536.51, ALogP 1.83, HBA 8, HBD 2, PSA 132.26, QED 0.38
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: DGWKCZNPZPEOIK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 492.45, ALogP 1.37, HBA 7, HBD 2, PSA 123.03, QED 0.49
Compound (SMILES): COc1cc(=O)n2c3c(ccc(C)c13)OC(C1=NCCN1)C2
InChIKey: MFCZDZHWHXEGGK-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 299.33, ALogP 1.08, HBA 6, HBD 1, PSA 64.85, QED 0.9
Compound (SMILES): Cc1cccc2c1N(C)CC(C1=NCCN1)O2
InChIKey: TZBSYCKGTLRGAL-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: In vitro binding affinity determined against imidazoline receptor I-1 from rabbit kidney preparation
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 231.3, ALogP 1.19, HBA 4, HBD 1, PSA 36.86, QED 0.79
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(O)nc(O)nc2c1=O)C(=O)C(F)(F)F
InChIKey: QADJONDJPFYFSA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.3, ALogP 0.47, HBA 8, HBD 3, PSA 134.41, QED 0.68
Compound (SMILES): CN1CC(C2=NCCN2)Oc2ccccc21
InChIKey: XUDJUNXWEZQPME-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 217.27, ALogP 0.89, HBA 4, HBD 1, PSA 36.86, QED 0.76
Compound (SMILES): CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BNMXUFDTDMYUGI-ZILOHOTNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH-23390 from D1 receptor in rat striatum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.69, ALogP 3.94, HBA 4, HBD 2, PSA 71.68, QED 0.66
Compound (SMILES): COCCN(CCOC)c1nn2c(-c3ccc(OC)cc3)nnc2c2ccccc12
InChIKey: BNPBZINPHDCVFQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.47, ALogP 3.05, HBA 8, HBD 0, PSA 74.01, QED 0.42
Compound (SMILES): Nc1ncnc(Nc2ccccc2)n1
InChIKey: YMFGJWGABDOFID-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 1200000 nM (pChEMBL 2.9200000762939453)
Descriptors: MW 187.21, ALogP 1.2, HBA 5, HBD 2, PSA 76.72, QED 0.74
Compound (SMILES): CC(C)CC(C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: PUZQCAIXBLYSBU-HUUYTVAOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contraction of guinea pig ileum (myenteric plexus:longitudinal muscle preparation) by antagonist action at mu 1 opioid receptors
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 392.5, ALogP 0.43, HBA 5, HBD 5, PSA 133.55, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YFGBQHOOROIVKG-FKBYEOEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for binding affinity towards mu-specific opiate receptor from combinatorial peptoid library
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.67, ALogP -0.46, HBA 8, HBD 7, PSA 199.95, QED 0.14
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: YXVXEONTDCBORX-PEZVSODSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 674.78, ALogP -1.59, HBA 10, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: PKSODCLCMBUCPW-KXJTVXFKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): O=C(O)C(Cl)(Cl)Cl
InChIKey: YNJBWRMUSHSURL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 163.39, ALogP 1.44, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCO
InChIKey: LRHPLDYGYMQRHN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 74.12, ALogP 0.78, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CCCCCCO
InChIKey: ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 102.18, ALogP 1.56, HBA 1, HBD 1, PSA 20.23, QED 0.53
Compound (SMILES): c1ccc(-n2ccnc2)cc1
InChIKey: SEULWJSKCVACTH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 144.18, ALogP 1.87, HBA 2, HBD 0, PSA 17.82, QED 0.6
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: DLZWZXWNXFDECB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 402.33, ALogP -0.34, HBA 7, HBD 2, PSA 123.03, QED 0.71
Compound (SMILES): CCCCCC(=O)O
InChIKey: FUZZWVXGSFPDMH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of aldose reductase
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 116.16, ALogP 1.65, HBA 1, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): CCCC(=O)O
InChIKey: FERIUCNNQQJTOY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 88.11, ALogP 0.87, HBA 1, HBD 1, PSA 37.3, QED 0.54
Compound (SMILES): CCC(=O)O
InChIKey: XBDQKXXYIPTUBI-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human GPCR41 transfected in HEK293 cells assessed as [35S]GTPgammaS binding by scintillation counting method
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 74.08, ALogP 0.48, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CCN3CCOCC3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: YLLIHMFJAQNQTC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 501.46, ALogP -0.54, HBA 9, HBD 2, PSA 135.5, QED 0.5
Compound (SMILES): Cn1ccnc1
InChIKey: MCTWTZJPVLRJOU-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 82.11, ALogP 0.42, HBA 2, HBD 0, PSA 17.82, QED 0.44
Compound (SMILES): Oc1ccccc1
InChIKey: ISWSIDIOOBJBQZ-UHFFFAOYSA-N
Target: Endolysin (SINGLE PROTEIN), Enterobacteria phage T4
UniProt: P00720
Assay: Dissociation constant against T4 lysozyme mutant L99A/M102Q
Measurement: Kd = 90900 nM (pChEMBL 4.039999961853027)
Descriptors: MW 94.11, ALogP 1.39, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(N(C)C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: LPOONCUPJSIPJZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.47, ALogP 0.99, HBA 8, HBD 2, PSA 126.27, QED 0.49
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(C(C)(C)Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: CKRADAFDKRPCDE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 520.51, ALogP 2.1, HBA 7, HBD 2, PSA 123.03, QED 0.47
Compound (SMILES): Nc1ccc([N+](=O)[O-])cc1
InChIKey: TYMLOMAKGOJONV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 138.13, ALogP 1.18, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Nc1ccccc1[N+](=O)[O-]
InChIKey: DPJCXCZTLWNFOH-UHFFFAOYSA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR expressed in Escherichia coli NM522 in presence of 3-oxo-C6-HSL
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 138.13, ALogP 1.18, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): O=[N+]([O-])c1cccc(O)c1
InChIKey: RTZZCYNQPHTPPL-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 139.11, ALogP 1.3, HBA 3, HBD 1, PSA 63.37, QED 0.47
Compound (SMILES): COc1ccccc1O
InChIKey: LHGVFZTZFXWLCP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 124.14, ALogP 1.4, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: DQIDMCUBRKTNER-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 464.4, ALogP 1.11, HBA 7, HBD 2, PSA 123.03, QED 0.57
Compound (SMILES): Nc1cccc([N+](=O)[O-])c1
InChIKey: XJCVRTZCHMZPBD-UHFFFAOYSA-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 138.13, ALogP 1.18, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Nc1ccccc1C(=O)O
InChIKey: RWZYAGGXGHYGMB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.14, ALogP 0.97, HBA 2, HBD 2, PSA 63.32, QED 0.57
Compound (SMILES): O=C(O)c1cccc([N+](=O)[O-])c1
InChIKey: AFPHTEQTJZKQAQ-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 p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 167.12, ALogP 1.29, HBA 3, HBD 1, PSA 80.44, QED 0.53
Compound (SMILES): c1ccc(CNc2nn3c(-c4ccccc4)nnc3c3ccccc23)cc1
InChIKey: BGZRYVWWMJHNHC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(tk-) cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.41, ALogP 4.56, HBA 5, HBD 1, PSA 55.11, QED 0.52
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OC(C)(C)C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: SIITZOXNLYNJJD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 502.45, ALogP 0.47, HBA 9, HBD 2, PSA 149.33, QED 0.52
Compound (SMILES): CC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: CXDXEQLVIUNPDR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 237.69, ALogP 1.14, HBA 5, HBD 2, PSA 80, QED 0.77
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: IMZGLRIYUYCKGL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 536.46, ALogP 0.87, HBA 9, HBD 2, PSA 149.33, QED 0.39
Compound (SMILES): CNC(=O)Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O
InChIKey: LLDJIMYZESJKOB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 535.48, ALogP 0.54, HBA 8, HBD 3, PSA 152.13, QED 0.38
Compound (SMILES): N=C(N)NC(=N)Nc1cccc(Cl)c1
InChIKey: DIHXJZHAIHGSAW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1
InChIKey: CUQCMXFWIMOWRP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 177.21, ALogP 0.52, HBA 2, HBD 5, PSA 97.78, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1
InChIKey: JDDSPCRIJZRHBB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 382.44, ALogP 2.45, HBA 7, HBD 1, PSA 82.09, QED 0.71
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)OCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: DOAODSNRUDGXIN-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 612.56, ALogP 2.53, HBA 9, HBD 2, PSA 149.33, QED 0.26
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)NCc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: IUUYPAYSACVEPI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 611.58, ALogP 2.11, HBA 8, HBD 3, PSA 152.13, QED 0.25
Compound (SMILES): CC(C)CCN1CCC(C)CC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: GRZGPYMYCGWTKZ-ZHAXYGCDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 536.71, ALogP 5.42, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): N#Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: JQHSODWZKVGCLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 440.48, ALogP 4.73, HBA 7, HBD 1, PSA 88.65, QED 0.48
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccccc3)n2)cc1
InChIKey: MLNSFBMGRWGGII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition against Mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 415.47, ALogP 4.86, HBA 6, HBD 1, PSA 64.86, QED 0.5
Compound (SMILES): O=C(O)CCCc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: URNUWPBDHAHBRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 501.56, ALogP 5.27, HBA 7, HBD 2, PSA 102.16, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2cncn2C)CC1
InChIKey: GULVVTHHUIIMRL-WUFINQPMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 559.71, ALogP 2.96, HBA 7, HBD 2, PSA 119.55, QED 0.35
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(C)=O)CC1
InChIKey: LGKJAWXHTMWMPF-FQLXRVMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 587.72, ALogP 3.12, HBA 6, HBD 3, PSA 133.49, QED 0.28
Compound (SMILES): O=C(NN1CCCCC1)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: SOXQHNZYRJZLKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 541.63, ALogP 4.99, HBA 8, HBD 2, PSA 97.2, QED 0.34
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1
InChIKey: QBACMJFLMUCPNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha kinase
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 322.39, ALogP 3.68, HBA 4, HBD 1, PSA 42.74, QED 0.8
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Cl)c(Cl)c3)n2)cc1
InChIKey: PZXFHRFROUTHTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.36, ALogP 6.17, HBA 6, HBD 1, PSA 64.86, QED 0.37
Compound (SMILES): COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-]
InChIKey: OVGGLBAWFMIPPY-WUXMJOGZSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 262.23, ALogP -0.2, HBA 5, HBD 1, PSA 104.57, QED 0.35
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(Oc4ccccc4)cc3)n2)cc1
InChIKey: QESOEGOVASIYOF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.57, ALogP 6.66, HBA 7, HBD 1, PSA 74.09, QED 0.27
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CCN43)[C@@H]1CC[C@@H]2O
InChIKey: UTDXFFWXJOMGPG-WOYTXXSLSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 275.39, ALogP 2.49, HBA 3, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CCC4CC(=O)C=CN43)[C@@H]1CCC2=O
InChIKey: BRDLKGWMXQKJCH-HAIIPLOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 273.38, ALogP 2.7, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(CCc3cccc4ccccc34)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: WFLDOEIMRXIWPT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.51, ALogP 2.52, HBA 7, HBD 2, PSA 123.03, QED 0.35
Compound (SMILES): CC(C)CCN(C)CC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: PLFVTFAUAOWBAE-DEOSSOPVSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 481.64, ALogP 3.83, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): Clc1ccc(-c2ccccc2)cc1
InChIKey: FPWNLURCHDRMHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibitory concentration against recombinant human cytochrome P450 1A2
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 188.66, ALogP 4.01, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: OXIVZQIMMUHSBZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 478.43, ALogP 1.17, HBA 7, HBD 2, PSA 123.03, QED 0.53
Compound (SMILES): CC(C)CCN1C(C)CCCC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: KQBOOGKXOGILHG-ZHAXYGCDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 536.71, ALogP 5.56, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncc2)cc1
InChIKey: ANWALZPQHPAZFO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration against Prostaglandin H2 synthase 1 (PGHS-1) from ram seminal vesicle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 3.47, HBA 5, HBD 0, PSA 43.18, QED 0.67
Compound (SMILES): COC(=O)Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)ccc2c1=O
InChIKey: ULZFZBUSHMTYQC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 460.37, ALogP -0.7, HBA 9, HBD 2, PSA 149.33, QED 0.52
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: BZCLLEJJCVIHKZ-DHAFWGQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 688.8, ALogP -1.2, HBA 10, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(C)CC(C)C
InChIKey: VSKFBIBWZDLGMN-IROOXBOJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in longitudinal muscle preparation of guinea pig ileum
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.62, ALogP 1.17, HBA 6, HBD 5, PSA 133.55, QED 0.31
Compound (SMILES): CN(C)C(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: DBAIPOFJJGGCER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.55, ALogP 4.56, HBA 7, HBD 1, PSA 85.17, QED 0.43
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: WHARNYOKNQYQGR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 491.57, ALogP 6.53, HBA 6, HBD 1, PSA 64.86, QED 0.29
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](O)Cc2c[nH]cn2)CC1
InChIKey: PKLZEDVDEGTAFP-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 546.67, ALogP 2.98, HBA 6, HBD 3, PSA 124.62, QED 0.32
Compound (SMILES): CC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3cccc4ccccc34)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: FRFUTBRZEHHJNP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.49, ALogP 2.33, HBA 7, HBD 2, PSA 123.03, QED 0.38
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)c2ccccc2)CC1
InChIKey: LNJORQHQDHIPBT-CZNDPXEESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 649.79, ALogP 4.42, HBA 6, HBD 3, PSA 133.49, QED 0.19
Compound (SMILES): Fc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: XRMIXMGGCDFGRF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 433.46, ALogP 5, HBA 6, HBD 1, PSA 64.86, QED 0.48
Compound (SMILES): COC(Cn1c(=O)[nH]c2c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c3ccccc3)cc2c1=O)OC
InChIKey: PVGSMWXENOSYHZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 552.51, ALogP 1.41, HBA 9, HBD 2, PSA 141.49, QED 0.36
Compound (SMILES): CC(C)CCN1CCC(C(=O)N[C@@H](Cc2ccc(OC(=O)c3ccccc3)cc2)C(=O)OC(C)(C)C)CC1
InChIKey: NLCOIJTYKCIUGG-MHZLTWQESA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 522.69, ALogP 5.03, HBA 6, HBD 1, PSA 84.94, QED 0.35
Compound (SMILES): CC(C)CCN1CCC(C(C)C)CC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: RGFNFGSQVBRRIT-DFQUZENCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 564.77, ALogP 6.06, HBA 6, HBD 1, PSA 84.94, QED 0.26
Compound (SMILES): CO[C@@]12[C@H](COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1C[C@@H]1N[C@@H]12
InChIKey: NWIBSHFKIJFRCO-WUDYKRTCSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of hexahistidyl-tagged human IDO1
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.33, ALogP -1.65, HBA 8, HBD 3, PSA 146.89, QED 0.41
Compound (SMILES): CC(C)CCN1CCCCC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: GBYYUEIXEOYDDW-QBHOUYDASA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 522.69, ALogP 5.18, HBA 6, HBD 1, PSA 84.94, QED 0.34
Compound (SMILES): CC(C)CCN(C)[C@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)C(C)C
InChIKey: WWDGIMCMFUEIKW-SVBPBHIXSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 523.72, ALogP 4.85, HBA 5, HBD 2, PSA 87.74, QED 0.31
Compound (SMILES): Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1C
InChIKey: YJNZNIAEANFDMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(N)=O)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIKey: ASHGFPOKNTWDDL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of Human Neutrophil Elastase-catalyzed hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-p- nitroanilide.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.45, ALogP 0.28, HBA 8, HBD 3, PSA 166.12, QED 0.38
Compound (SMILES): Cc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c(C)c1
InChIKey: LUJGQXQCHRYWMJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 443.53, ALogP 5.48, HBA 6, HBD 1, PSA 64.86, QED 0.44
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: NCIAOAAFFQTLIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 493.56, ALogP 4.27, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1ccccc1Oc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VHEPATGINYKFPP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.5, ALogP 5.17, HBA 6, HBD 1, PSA 64.86, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCN4[C@H]3CC[C@]12C
InChIKey: CTJNSIALIOKJJK-QUXXCFOZSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 358.53, ALogP 3.66, HBA 3, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: RGBPHRPXZHAAJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 483.47, ALogP 5.88, HBA 6, HBD 1, PSA 64.86, QED 0.36
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CCN43)[C@@H]1CCC2=O
InChIKey: VWYXLVRVZRLBLR-YLVYSCNESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against 5-alpha Reductase-2 on human prostate homogenates from surgically derived benign hyperplastic tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.39, ALogP 2.58, HBA 3, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCCCCO
InChIKey: AMQJEAYHLZJPGS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 88.15, ALogP 1.17, HBA 1, HBD 1, PSA 20.23, QED 0.51
Compound (SMILES): CO
InChIKey: OKKJLVBELUTLKV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 32.04, ALogP -0.39, HBA 1, HBD 1, PSA 20.23, QED 0.39
Compound (SMILES): CCO
InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-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 46.07, ALogP 0, HBA 1, HBD 1, PSA 20.23, QED 0.41
Compound (SMILES): CC(C)CCN(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C
InChIKey: VULRFDUFJCQCEM-NSOVKSMOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibitory activity against N-type calcium channel in the IMR-32 human neuroblastoma cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 537.75, ALogP 5.24, HBA 5, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccnc(Oc3cc(F)cc(F)c3)n2)cc1
InChIKey: IXQGHOZDNBWZOU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.45, ALogP 5.14, HBA 6, HBD 1, PSA 64.86, QED 0.46
Compound (SMILES): COc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N2CCC3(CC2)CN(S(C)(=O)=O)c2ccccc23)cc1
InChIKey: VUBJXOZNUFDRSM-FQLXRVMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 602.76, ALogP 2.78, HBA 6, HBD 2, PSA 108.05, QED 0.43
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-RRPNLBNLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2cncn2C)CC1
InChIKey: GULVVTHHUIIMRL-VSGBNLITSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 559.71, ALogP 2.96, HBA 7, HBD 2, PSA 119.55, QED 0.35
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](N)Cc2c[nH]cn2)CC1
InChIKey: ZQZZWEILEDVQTR-KAYWLYCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 545.68, ALogP 2.95, HBA 6, HBD 3, PSA 130.41, QED 0.32
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of recombinant ERK2
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Fc1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ccncn2)cc1
InChIKey: WJRQWYZLSMKAKQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 367.43, ALogP 2.87, HBA 6, HBD 0, PSA 56.07, QED 0.67
Compound (SMILES): CC(C)CCN1CCN(C)CC1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: YCZLRPWCDVKCFZ-QBHOUYDASA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 537.7, ALogP 3.94, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): O=C(O)c1ccc(O)cc1
InChIKey: FJKROLUGYXJWQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): CCCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)CCc2c[nH]cn2)CC1
InChIKey: PKOVYIKOIGUQLU-HHHXNRCGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro effective concentration towards human Melanocortin 1 receptor (MC1R) in SPA-based cAMP assay in melanoma cells
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 530.67, ALogP 4.01, HBA 5, HBD 2, PSA 104.39, QED 0.37
Compound (SMILES): CC(C)CCN1CCCC(C)C1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIKey: SIZIBPAHPIUMOL-ZHAXYGCDSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro N-type [Ca2+] channel blocking potency in IMR-32 human neuroblastoma cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 536.71, ALogP 5.42, HBA 6, HBD 1, PSA 84.94, QED 0.32
Compound (SMILES): O=C(Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1)NN1CCCCC1
InChIKey: KKGRXGCFSYBWFP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 555.66, ALogP 4.92, HBA 8, HBD 2, PSA 97.2, QED 0.32
Compound (SMILES): O=C(NN1CCNCC1)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1
InChIKey: GQAYUTWIMYAGRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 542.62, ALogP 3.41, HBA 9, HBD 3, PSA 109.23, QED 0.33
Compound (SMILES): Oc1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)cc1
InChIKey: GXLHMZKUDLOKOT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory concentration against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.47, ALogP 4.57, HBA 7, HBD 2, PSA 85.09, QED 0.48