lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=NC(c2cccs2)Cc2ccccc21
InChIKey: CDRBKBGYXOOEBB-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): CC1(C)Cc2ccccc2C(N)=N1
InChIKey: UUCHKBVVQKJYQI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by neuronal NOS (n NOS) from rat cerebellum
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.73, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): NC1=NC(C2CC2)Cc2ccccc21
InChIKey: SJEMPPKPSKQEHA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 186.26, ALogP 1.73, HBA 2, HBD 1, PSA 38.38, QED 0.71
Compound (SMILES): NC1=NC(c2ccccc2)Cc2ccccc21
InChIKey: NXQKWROQUYKWQS-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.29, ALogP 2.69, HBA 2, HBD 1, PSA 38.38, QED 0.79
Compound (SMILES): NCCCC[C@H](N)C(=O)O
InChIKey: KDXKERNSBIXSRK-YFKPBYRVSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human erythrocyte Glutathione reductase
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CN1C(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc2C1=O
InChIKey: TVXMUKJNBYIOBU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I-N-Methyl-4-(4-bromoanilino)phthalimide from beta-amyloid plaques isolated from Alzheimer's disease patient brain
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS assessed as inhibition constant
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
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: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR82
Assay: Positive modulatory activity at voltage-gated K channel 7.5 (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): NC1=NC(c2ccc(F)cc2)Cc2cccc(Cl)c21
InChIKey: MIUMJBLHBWQZPJ-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 274.73, ALogP 3.48, HBA 2, HBD 1, PSA 38.38, QED 0.85
Compound (SMILES): CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCCCO)cnc21
InChIKey: WVLFZFWWAKSJLM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 445.95, ALogP 3.62, HBA 7, HBD 3, PSA 101.3, QED 0.39
Compound (SMILES): CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCCCN3CCCC3=O)cnc21
InChIKey: GJGZBMVCZXTSIU-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 484.99, ALogP 3.47, HBA 7, HBD 2, PSA 101.38, QED 0.43
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 = 1584.9 nM (pChEMBL 5.800000190734863)
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: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.56, ALogP 7.39, HBA 4, HBD 3, PSA 70.23, QED 0.22
Compound (SMILES): CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC
InChIKey: IQNQAOGGWGCROX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 290.37, ALogP 2.84, HBA 6, HBD 1, PSA 69.04, QED 0.63
Compound (SMILES): CCn1ncc2c(NCc3ccc(OC)c(Cl)c3)c(C(=O)NCc3ccncc3)cnc21
InChIKey: NJAQIMZSDVLFQH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 of human platelets
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 450.93, ALogP 4.05, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): O=C1NC(=O)c2cc3c(cc21)N(c1ccccc1)CCN3c1ccccc1
InChIKey: DNRPTTQOSZQOGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.4, ALogP 3.86, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C
InChIKey: LMKYKYILQNHPKH-PXVQWCDCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 461.6, ALogP 3.66, HBA 6, HBD 1, PSA 93.14, QED 0.47
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against factor Xa using human purified enzyme.
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by inducible NOS (i NOS) from human DLD-1 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 351.88, ALogP 6.62, HBA 2, HBD 1, PSA 21.26, QED 0.61
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: BHEMVRCSAWIFRK-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 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.22, ALogP 6.22, HBA 3, HBD 2, PSA 41.88, QED 0.44
Compound (SMILES): CN(c1ccccc1)c1cc2c(cc1N(C)c1ccccc1)C(=O)NC2=O
InChIKey: PNXRSOJTSRJLPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against recombinant tyrosine kinase EGF-R (EGF-R ICD)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 357.41, ALogP 4.11, HBA 4, HBD 1, PSA 52.65, QED 0.71
Compound (SMILES): CCC1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1CC2CC
InChIKey: MASYAWHPJCQLSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 176.24, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): NC1=NC(c2cccnc2)Cc2ccsc21
InChIKey: DQFBGLAGAZYBJX-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 229.31, ALogP 2.15, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIKey: FELGMEQIXOGIFQ-UHFFFAOYSA-N
Target: Solute carrier family 22 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15244
Assay: Inhibition of human OCT2 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
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: Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q76MZ3
Assay: Compound was tested for inhibitory concentration of Protein Phosphatase 2A (PP2A).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): Cc1nc(O)c(C#N)cc1-c1ccc(-n2ccnc2)cc1
InChIKey: KWFAYMFYKQGTML-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cAMP-phosphodiesterase PDE 2 from guinea pig, range 37-49
Measurement: IC50 = 42600 nM (pChEMBL 4.369999885559082)
Descriptors: MW 276.3, ALogP 2.82, HBA 5, HBD 1, PSA 74.73, QED 0.78
Compound (SMILES): O=C(O)C1C2CCC(O2)C1C(=O)O
InChIKey: GXEKYRXVRROBEV-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 186.16, ALogP -0.05, HBA 3, HBD 2, PSA 83.83, QED 0.63
Compound (SMILES): COC(=O)c1oc2c(sc3ccccc32)c1OC(=O)N(C)C
InChIKey: OWVLGIHMRGXJOF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro concentration of compound required to inhibit 50% of 6 nM thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.34, ALogP 3.49, HBA 6, HBD 0, PSA 68.98, QED 0.68
Compound (SMILES): NC1=NC(C2CC2)Cc2sccc21
InChIKey: SDSGBYHHAGJJCK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
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: 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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 214.22, ALogP 0.73, HBA 3, HBD 2, PSA 83.83, QED 0.71
Compound (SMILES): C=CCC1Oc2cccc(OCC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FRYYOGKOYDTCBQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 361.49, ALogP 6.37, HBA 3, HBD 1, PSA 30.49, QED 0.64
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards testosterone receptor
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 361.49, ALogP 6.29, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@H]1C
InChIKey: NJNAHFYVTBZQHU-LFFUDGMSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 489.65, ALogP 4.3, HBA 6, HBD 1, PSA 93.14, QED 0.41
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro concentration of compound required to inhibit 50% of 6 nM thrombin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 418.5, ALogP -0.44, HBA 5, HBD 5, PSA 163.14, QED 0.2
Compound (SMILES): O=C1OC(=O)C2C3C=CC(O3)C12
InChIKey: QQYNRBAAQFZCLF-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: Q76MZ3
Assay: Compound was tested for inhibitory concentration of Protein Phosphatase 2A (PP2A).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 166.13, ALogP -0.36, HBA 4, HBD 0, PSA 52.6, QED 0.28
Compound (SMILES): N#CN/C(=N/c1cccc(Cl)c1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: JWCDMFSLLGMXNN-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 = 9170 nM (pChEMBL 5.039999961853027)
Descriptors: MW 433.73, ALogP 4.93, HBA 4, HBD 2, PSA 78.03, QED 0.26
Compound (SMILES): CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2
InChIKey: ZNRGQMMCGHDTEI-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 = 1122 nM (pChEMBL 5.949999809265137)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 317.43, ALogP 5.97, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1cccc(Cl)c1Cl
InChIKey: RKMFUBJLERRRMH-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 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 468.18, ALogP 5.78, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: FZARTGVLISXYBP-VUBDRERZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against non-selective opiate receptor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 574.68, ALogP -1.29, HBA 8, HBD 6, PSA 208.39, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: RJIICOGGNWIKON-PIJSUOSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against non-selective opiate receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1904.21
Compound (SMILES): S=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QPVZQYVVFFACKF-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 461.2, ALogP 6.65, HBA 4, HBD 1, PSA 39.08, QED 0.43
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
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: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro concentration of compound required to inhibit 50% of 6 nM thrombin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent labeled ES2 from recombinant ERalpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 152.22, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccc(Cl)cc1
InChIKey: LVVNRRUXDJPRFW-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): Cc1ccc(/N=C(/S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(C)c1
InChIKey: BWVXSLXGPYLFJA-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.37, ALogP 6.18, HBA 4, HBD 1, PSA 39.41, QED 0.3
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of 12-hLO
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 258.27, ALogP 2.52, HBA 4, HBD 3, PSA 69.92, QED 0.69
Compound (SMILES): COC(=O)c1oc2c(sc3ccccc32)c1O
InChIKey: XXOVGJPQSVQYTQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro concentration of compound required to inhibit 50% of 6 nM thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.26, ALogP 3.14, HBA 5, HBD 1, PSA 59.67, QED 0.67
Compound (SMILES): S=C(Nc1ccccc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: ABADXGKFKYWYAX-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 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 392.31, ALogP 5.34, HBA 4, HBD 1, PSA 39.08, QED 0.59
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.52, ALogP 6.54, HBA 4, HBD 1, PSA 39.72, QED 0.56
Compound (SMILES): COC(=O)c1oc2c(sc3ccccc32)c1OC
InChIKey: INZRWXAAXHUTNM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: In vitro concentration of compound required to inhibit 50% of 6 nM thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.29, ALogP 3.44, HBA 5, HBD 0, PSA 48.67, QED 0.66
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 5.32 nM (pChEMBL 8.270000457763672)
Descriptors: MW 426.35, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): C=CCC1Oc2cccc(OCc3ccccc3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: SGYVDHSYSUNSHF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 423.56, ALogP 7.55, HBA 3, HBD 1, PSA 30.49, QED 0.43
Compound (SMILES): N#Cc1ccc(C(=O)C(Nc2ccc(Cl)cc2)NC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: DJTIBRWKPJKQCE-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
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: Alpha-tocopherol transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P49638
Assay: Displacement of NBD-Toc from human recombinant alphaTTP
Measurement: Kd = 2420 nM (pChEMBL 5.619999885559082)
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 > 100000 nM (pChEMBL 4)
Descriptors: MW 524.84, ALogP 6.37, HBA 6, HBD 2, PSA 82.74, QED 0.2
Compound (SMILES): NCCCC[C@H](C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: VVSVKKUEIZCPBC-RMVFICBOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against non-selective opiate receptor
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 690.75, ALogP -1.92, HBA 11, HBD 8, PSA 282.99, QED 0.06
Compound (SMILES): C=CCC1Oc2cccc(OCC3CC3)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: SIDMSDWMVNNYDB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.52, ALogP 6.76, HBA 3, HBD 1, PSA 30.49, QED 0.58
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
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: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat whole brain Opioid receptor mu
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 363.53, ALogP 6.69, HBA 3, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1cc(C(F)(F)F)ccc1C(F)(F)F)Nc1ccc(Cl)cc1Cl
InChIKey: QTGGFCDESWTBBI-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 535.28, ALogP 6.51, HBA 4, HBD 2, PSA 78.03, QED 0.13
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), Cavia porcellus
UniProt: P97266
Assay: Inhibitory potency against Opioid receptor mu 1 in the guinea pig ileum assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 555.63, ALogP -0.16, HBA 7, HBD 7, PSA 199.95, QED 0.16
Compound (SMILES): CC(C)(C)C#CC1Cc2ccsc2C(N)=N1
InChIKey: PIQOUNDYMDWDNR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 232.35, ALogP 2.43, HBA 3, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): C=CCC1Oc2cccc(CN)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NBXZWVNWURAUNV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 346.47, ALogP 5.43, HBA 3, HBD 2, PSA 47.28, QED 0.73
Compound (SMILES): Nc1nc(O)c2nc(N)n(COCCI)c2n1
InChIKey: HSTMWVITGIWBDA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 350.12, ALogP 0.11, HBA 8, HBD 3, PSA 125.1, QED 0.41
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 346.47, ALogP 6.01, HBA 3, HBD 2, PSA 33.29, QED 0.67
Compound (SMILES): Cc1cccc(Oc2cnc(=O)[nH]c2)c1
InChIKey: HJQILFPVRNHTIG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn (unknown origin)
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 202.21, ALogP 1.87, HBA 3, HBD 1, PSA 54.98, QED 0.81
Compound (SMILES): CCC(=O)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XAQPOFUAMZOHGZ-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 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): C=CCC1Oc2ccc(OCC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: NYVPFFGPGWDQNH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.51, ALogP 6.38, HBA 4, HBD 1, PSA 39.72, QED 0.6
Compound (SMILES): N#CN/C(=N/c1ccc(Cl)cc1Cl)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: CMYKFXHXERJCER-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 468.18, ALogP 5.59, HBA 4, HBD 2, PSA 78.03, QED 0.22
Compound (SMILES): NC1=NC(C#Cc2ccccc2)Cc2ccsc21
InChIKey: JQSCZZYXNHKNCQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 252.34, ALogP 2.43, HBA 3, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): C=CCC1Oc2cccc(C(=O)OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: ATDPSUIIYYUMNQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.47, ALogP 5.76, HBA 4, HBD 1, PSA 47.56, QED 0.55
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 P99
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
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: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.36, ALogP 1.18, HBA 9, HBD 4, PSA 150.57, QED 0.48
Compound (SMILES): Nc1nc(O)c2ncn(COCCI)c2n1
InChIKey: JLYZCTOEASJILK-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: PNP activity in human RBC
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 335.11, ALogP 0.52, HBA 7, HBD 2, PSA 99.08, QED 0.48
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(OC)c4c(=O)c1c23
InChIKey: GVUCPNKYHGBWCF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 394.48, ALogP 3.21, HBA 7, HBD 1, PSA 68.1, QED 0.46
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
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 P99
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 P99
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): CCN(CC)CCNc1ccc2ncn3c4cc(O)ccc4c(=O)c1c23
InChIKey: IEJCLHFHWXREPL-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.42, ALogP 2.9, HBA 6, HBD 2, PSA 69.87, QED 0.52
Compound (SMILES): O=C(c1ccc(Cl)cc1)C(Nc1ccc(Cl)cc1)NC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: XKPZFHQUOCYFRH-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 534.27, ALogP 7.15, HBA 5, HBD 2, PSA 58.95, QED 0.18
Compound (SMILES): N#CN/C(=N\C(Cn1ccnc1)c1ccc(Cl)cc1Cl)Nc1ccccc1Cl
InChIKey: ACAOPZLYWSCNHC-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 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.73, ALogP 5.12, HBA 4, HBD 2, PSA 78.03, QED 0.25
Compound (SMILES): NC1=NC(c2ccccc2)Cc2sccc21
InChIKey: LZAUMHCTCUKFMR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): NC1=NCCc2sccc21
InChIKey: LQTSFUGQZYFQQE-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 152.22, ALogP 1.01, HBA 3, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1Oc2cccc(COC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: PJVQNRZKYCGBAA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 361.49, ALogP 6.12, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: NXSDYEOHIVPEHP-HZDRCUIISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibitory activity against non-selective opiate receptor
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1746.06