lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O
InChIKey: TVXMUKJNBYIOBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.39, ALogP 4.4, HBA 4, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CCNC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: PBVGHOGZTHOKGU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 572.05, ALogP 2.45, HBA 8, HBD 5, PSA 190.89, QED 0.26
Compound (SMILES): C#CC1Cc2ccccc2C(N)=N1
InChIKey: SGASAPRGFSSJCC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 170.22, ALogP 0.95, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): CC1Cc2ccccc2C(N)=N1
InChIKey: FWLROWLVILMULO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 160.22, ALogP 1.34, HBA 2, HBD 1, PSA 38.38, QED 0.61
Compound (SMILES): Nc1cc(C2=NOC(CNC=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: OZYBACPIVBLIER-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 528.98, ALogP 1.88, HBA 8, HBD 4, PSA 178.86, QED 0.25
Compound (SMILES): CC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: DZADXUOYDHUVHY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 543.01, ALogP 2.27, HBA 8, HBD 4, PSA 178.86, QED 0.33
Compound (SMILES): CC(=N)NCCCC[C@H](N)C(=O)O
InChIKey: ONYFNWIHJBLQKE-ZETCQYMHSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: In vitro inhibition of human neuronal nitric oxide synthase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 187.24, ALogP 0.16, HBA 3, HBD 4, PSA 99.2, QED 0.27
Compound (SMILES): COC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-]
InChIKey: KCWZGJVSDFYRIX-YFKPBYRVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Compound was tested for its inhibitory activity against endothelial NO2- synthesis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 233.23, ALogP -1.43, HBA 6, HBD 4, PSA 143.37, QED 0.11
Compound (SMILES): NC1=NCCc2ccccc21
InChIKey: KFCJKQZKHMRYQF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 146.19, ALogP 0.95, HBA 2, HBD 1, PSA 38.38, QED 0.58
Compound (SMILES): O=C1c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C(=O)N1c1ccccc1
InChIKey: LRCXLVSLCVACQP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.46, ALogP 5.97, HBA 4, HBD 2, PSA 61.44, QED 0.4
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)NC3=O)cc1
InChIKey: LESFPZSUPOHBIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 359.39, ALogP 4.07, HBA 5, HBD 3, PSA 79.46, QED 0.6
Compound (SMILES): COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21
InChIKey: ULYONBAOIMCNEH-HNNXBMFYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43525
Assay: Positive modulatory activity at voltage-gated K channel 7.3 (unknown origin)
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 359.71, ALogP 4.53, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): O=C1OC(=O)C2C3CCC(O3)C12
InChIKey: JAABVEXCGCXWRR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 168.15, ALogP -0.14, HBA 4, HBD 0, PSA 52.6, QED 0.37
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(-c4ccccc4)cc3)c(Nc3ccc(-c4ccccc4)cc3)cc21
InChIKey: AVGVNDBIYKJMCJ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 481.56, ALogP 7.39, HBA 4, HBD 3, PSA 70.23, QED 0.22
Compound (SMILES): C=CCC1Oc2cccc(OC(F)F)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VKNDUDKNPQIQIQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.44, ALogP 6.57, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Nc1cc(C2=NOC(CNS(N)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: YMTNMZSZMOSVNU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 580.05, ALogP 0.93, HBA 9, HBD 5, PSA 221.95, QED 0.24
Compound (SMILES): NC1=NC(c2ccco2)Cc2ccccc21
InChIKey: MHTRUYAUQNWPBC-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 212.25, ALogP 2.28, HBA 3, HBD 1, PSA 51.52, QED 0.79
Compound (SMILES): C=CCC1Oc2cccc(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: UXGUYYJUKZKENF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 351.88, ALogP 6.62, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC
InChIKey: MASYAWHPJCQLSW-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C#CC1Cc2ccsc2C(N)=N1
InChIKey: ASLZDSGYTVWLOQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 176.24, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Multidrug and toxin extrusion protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FL8
Assay: Inhibition of human MATE1 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.37, ALogP 3.13, HBA 4, HBD 0, PSA 39.82, QED 0.73
Compound (SMILES): CC12C(=O)OC(=O)C1(C)C1CCC2O1
InChIKey: DHZBEENLJMYSHQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)O
InChIKey: GXEKYRXVRROBEV-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 186.16, ALogP -0.05, HBA 3, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): NC1=NC(C2CC2)Cc2sccc21
InChIKey: SDSGBYHHAGJJCK-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 192.29, ALogP 1.79, HBA 3, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): NC1=NC(c2ccccc2)Cc2ccsc21
InChIKey: OJTGYEZYCLLMBZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): CC1(C(=O)O)C2CCC(O2)C1(C)C(=O)O
InChIKey: NMTNUQBORQILRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 18492.7 nM (pChEMBL 4.730000019073486)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C=CCC1Oc2ccc(Cl)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: KSRJOQNNZWTUHC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.9, ALogP 6.63, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): C=CCC1Oc2ccc(F)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RWLAOUIUIWXAOY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 365.45, ALogP 6.12, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): C=CCC1Oc2cccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CZSDJYXNNJQXBB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of concanavalin A stimulated T-cell proliferation in human PBMCs
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 347.46, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): C#CC1Cc2sccc2C(N)=N1
InChIKey: NNUPDBFRVPMTCH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 176.24, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1Oc2c(C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ODRTXOKHNXCAGK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 361.49, ALogP 6.29, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): C=CCC1Oc2c(Br)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: YTLYEUJDSGNODP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 426.35, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): CN[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c1ccccc1
InChIKey: CJUOBXSVMSLLKV-JYJNAYRXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro concentration of compound required to inhibit 50% of plasmin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 418.5, ALogP -0.44, HBA 5, HBD 5, PSA 163.14, QED 0.2
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.36, ALogP 2.95, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): C=CCC1Oc2ccc(CO)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BQDLKNZJOSLJEM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.48, ALogP 5.47, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): C=CCC1Oc2ccccc2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BQFHIOXHOTZDCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.43, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): C=CCC1Oc2ccc(OCC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: BXRWJRAKHHVCNU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.49, ALogP 5.88, HBA 5, HBD 1, PSA 63.51, QED 0.63
Compound (SMILES): COC(=O)c1oc2c(sc3ccccc32)c1OC(=O)C(C)C
InChIKey: STCBJZIZCOASHY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro concentration of compound required to inhibit 50% of Factor Xa
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.35, ALogP 4, HBA 6, HBD 0, PSA 65.74, QED 0.68
Compound (SMILES): C=CCC1Oc2ccc(C(=O)OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: DQMJJYWWVJPLDX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 405.49, ALogP 5.77, HBA 5, HBD 1, PSA 56.79, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
InChIKey: ZQSIJRDFPHDXIC-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 Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): NC1=NCCc2ccsc21
InChIKey: RDYWNZRVHKWADW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 152.22, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C#CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: BBNUFIDEQWMAMG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 401.51, ALogP 5.99, HBA 4, HBD 1, PSA 39.72, QED 0.49
Compound (SMILES): NC1=NC(C2CC2)Cc2ccsc21
InChIKey: MSFKVTUZXYQWQW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 192.29, ALogP 1.79, HBA 3, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CC#CC1Cc2ccsc2C(N)=N1
InChIKey: FPIJYFMUGDPADO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 190.27, ALogP 1.4, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): Oc1ccc(C2COc3cc(O)c(O)cc3C2)cc1
InChIKey: NLIIKGCVOJPMQB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 258.27, ALogP 2.52, HBA 4, HBD 3, PSA 69.92, QED 0.69
Compound (SMILES): C=CCOc1ccc2c(c1OC)-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: RNTKIDCSTYPBAH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 403.52, ALogP 6.54, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): C=CCC1Oc2cccc(O)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: WISJIBWIQKICSR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 333.43, ALogP 5.68, HBA 3, HBD 2, PSA 41.49, QED 0.7
Compound (SMILES): C=CCC1Oc2ccc(Br)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: MIPUTBSSNQTOCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 426.35, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IEOSBIPESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): N#Cc1cccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c1
InChIKey: BLCSSYPEKDJKEN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0 ATP hydrolase
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): C#CCOc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: SNHVWFHHKLONNR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 371.48, ALogP 5.98, HBA 3, HBD 1, PSA 30.49, QED 0.53
Compound (SMILES): NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LSQXZIUREIDSHZ-XQUALCHDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro inhibitory activity against delta opioid receptor using mouse vas deferens (MVD) assay
Measurement: IC50 = 1508 nM (pChEMBL 5.820000171661377)
Descriptors: MW 521.62, ALogP 0.46, HBA 6, HBD 4, PSA 159.06, QED 0.38
Compound (SMILES): C=CCC1Oc2cccc(C=C)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CPUIRDMVUBPAPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 343.47, ALogP 6.61, HBA 2, HBD 1, PSA 21.26, QED 0.63
Compound (SMILES): C=CCC1Oc2cccc(SC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XTULGNRZXMHXPU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 363.53, ALogP 6.69, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: URLZCHNOLZSCCA-VABKMULXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of binding of [3H]naloxone to Opioid receptor mu 1 in the rat brain homogenate
Measurement: IC50 = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): C=CCC1Oc2cccc(C#N)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: MNCTUCPUOSPLLV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 342.44, ALogP 5.84, HBA 3, HBD 1, PSA 45.05, QED 0.7
Compound (SMILES): C=CCC1Oc2cccc(NC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FTXXHRFFVNCHHO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 346.47, ALogP 6.01, HBA 3, HBD 2, PSA 33.29, QED 0.67
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\Br)[C@H]2SC1.[Na+]
InChIKey: CLZBNNUUKNRWJD-FISNJWAKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.17, ALogP 1.08, HBA 5, HBD 1, PSA 83.91, QED 0.47
Compound (SMILES): NC1=NC(c2cccs2)Cc2ccsc21
InChIKey: LSTQFUCKHDHNPQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 234.35, ALogP 2.81, HBA 4, HBD 1, PSA 38.38, QED 0.81
Compound (SMILES): NC1=NC(c2ccco2)Cc2ccsc21
InChIKey: WAOKDGZAIYAHLD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 218.28, ALogP 2.34, HBA 4, HBD 1, PSA 51.52, QED 0.8
Compound (SMILES): COc1ccc(C(c2oc(CO)cc(=O)c2O)c2oc(CO)cc(=O)c2O)cc1
InChIKey: OIRCQNUXBXXOEQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.36, ALogP 1.18, HBA 9, HBD 4, PSA 150.57, QED 0.48
Compound (SMILES): C#Cc1cccc2c1-c1ccc3c(c1C(CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: QOOAVFNQEWFRQY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 341.45, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2SC1.[Na+]
InChIKey: JYFBKEYXCFGHLD-HNCPQSOCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.07, ALogP 1.8, HBA 5, HBD 1, PSA 83.91, QED 0.42
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2SC1.[Na+]
InChIKey: CCPULMCGKUFYLD-XPKXUALMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.36, ALogP 1.28, HBA 6, HBD 1, PSA 96.8, QED 0.5
Compound (SMILES): NC1=NC(c2ccccc2)Cc2sccc21
InChIKey: LZAUMHCTCUKFMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RLNRYNADPTVFSB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 377.48, ALogP 5.99, HBA 4, HBD 1, PSA 39.72, QED 0.66
Compound (SMILES): C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FOSHWESRGNRMBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.46, ALogP 5.68, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CRODFMXMGHZTCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.46, ALogP 5.46, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1.[Na+]
InChIKey: DITNXALJFVVUBN-VTCZREISSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.38, ALogP 1.89, HBA 5, HBD 1, PSA 83.91, QED 0.51
Compound (SMILES): C#CC1Cc2cc(C)sc2C(N)=N1
InChIKey: YZFZKTWAMLXSPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by e-NOS from HUVEC cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 190.27, ALogP 1.32, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(C)N
InChIKey: TVSIMAWGATVNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: DOJBYSMKRTUWHM-HNCPQSOCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.17, ALogP 0.17, HBA 6, HBD 1, PSA 118.05, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/CO)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: WQJGTXOSIODSOO-LESAWYNJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.3, ALogP -1.6, HBA 7, HBD 2, PSA 138.28, QED 0.36
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: LLFPVHHZDAVSKO-AUVFBUBCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 401.39, ALogP -0.25, HBA 8, HBD 1, PSA 144.35, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3ccccc3)c2n1
InChIKey: DPDYTYOWSIRPMB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.27, ALogP 0.74, HBA 7, HBD 3, PSA 115.87, QED 0.62
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human Alpha-1b adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A (unknown origin)
Measurement: Ki = 4.78 nM (pChEMBL 8.319999694824219)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: SKGQDGIAMZYGNZ-VTCZREISSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 377.37, ALogP 0.57, HBA 6, HBD 1, PSA 118.05, QED 0.46
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: SKGQDGIAMZYGNZ-UAZDEZGFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 0.57, HBA 6, HBD 1, PSA 118.05, QED 0.46
Compound (SMILES): Nc1nc2[nH]c(N)nc2c(=O)[nH]1
InChIKey: WYDKPTZGVLTYPG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 166.14, ALogP -1.19, HBA 5, HBD 4, PSA 126.47, QED 0.39
Compound (SMILES): c1ccc2cc(CNCCc3c[nH]c4ccccc34)ccc2c1
InChIKey: QWXWNQKFHDHYQE-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 300.4, ALogP 4.65, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CCCN1CCCC(c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\Br)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: WCIYLCUOEPHKQQ-FISNJWAKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.17, ALogP -0.24, HBA 6, HBD 1, PSA 118.05, QED 0.41
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(C)(C)C)[C@H]2SC1.[Na+]
InChIKey: FIAIPWZZWBPKMV-HTOGEZAYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.39, ALogP 1.78, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
InChIKey: XKCYCNKOOGOHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2SC1.[Na+]
InChIKey: VLPRUZWJDKXOIC-HNCPQSOCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.17, ALogP 1.49, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51635
Assay: In vitro inhibitory activity against aldehyde reductase 1 (ALR1) from rat kidney.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: XTNWJMVJVSGKLR-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Tested in vitro for inhibition constant against TXA2 / PGH-2 receptor using [125I]PTA-OH binding affinity to human platelets
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 335.38, ALogP 1.67, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): CON(C)C(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: SAQBNNWPAMGPIM-FPJIVHIKSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.36, ALogP -0.25, HBA 7, HBD 1, PSA 113.45, QED 0.31
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C=O)[C@H]2SC1.[Na+]
InChIKey: KORBBXIOHGOALU-LESAWYNJSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 297.29, ALogP -0.07, HBA 6, HBD 1, PSA 100.98, QED 0.34
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C=CC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: UEHSMGNSXPDOSO-SOLPBCPZSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.4, ALogP 0.61, HBA 6, HBD 1, PSA 118.05, QED 0.34
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2SC1.[Na+]
InChIKey: OQBJWNLSPIIVLJ-AUVFBUBCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae SC 12368 E-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.4, ALogP 1.07, HBA 7, HBD 1, PSA 110.21, QED 0.45
Compound (SMILES): CC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: MTQGEMTZNZTXIU-QUWBXNQFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.32, ALogP 0.32, HBA 6, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of ADP (2 uM) induced platelet aggregation of human platelet rich plasma
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): COc1ccc(OC)c(CC(C)N)c1
InChIKey: LATVFYDIBMDBSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: VXXUBJWBUJJPCS-HNCPQSOCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.07, ALogP 0.49, HBA 6, HBD 1, PSA 118.05, QED 0.37
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-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 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: PCNNKTRTIGEUTC-XPKXUALMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.36, ALogP -0.04, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+]
InChIKey: WOGMLDNCNBLDCA-JSYANWSFSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: STCMXLSWPAFYPU-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: AASOLHFTXGKYIT-HTOGEZAYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae SC 12368
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.38, ALogP 0.46, HBA 6, HBD 1, PSA 118.05, QED 0.44
Compound (SMILES): O=C1C=CC(=O)C=C1
InChIKey: AZQWKYJCGOJGHM-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition constant against human liver carboxylesterase 1 (hCE1) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 108.1, ALogP 0.25, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TWSVBZORGBDMKX-NNFASVCWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Catalytic rate constant (Ki) for time-dependent inactivation of Cytochrome P450 19A1
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 368.56, ALogP 6.06, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br
InChIKey: CGJLFDXRWNCGDW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.04, ALogP 1.36, HBA 2, HBD 0, PSA 52.14, QED 0.26
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean lipoxygenase after 5 mins by colorimetric assay
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: RNQKFVUQTYKTMI-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 289.38, ALogP 3.98, HBA 1, HBD 3, PSA 43.61, QED 0.48
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: MJTVUROZTDIMFT-MZEQIWSPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity for human gelatinase B (MMP-9)
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 474.51, ALogP 2.91, HBA 6, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Inhibition constant for in vitro inhibition of [3H]ketanserin binding to rat frontal cortex membranes 5-hydroxytryptamine 2A receptor
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): NC(=O)CI
InChIKey: PGLTVOMIXTUURA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 184.96, ALogP -0.09, HBA 1, HBD 1, PSA 43.09, QED 0.45
Compound (SMILES): NCCCNCc1ccc2ccccc2c1
InChIKey: LJAAVUZYHYDXMK-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 214.31, ALogP 2.28, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72