lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CYBZSWXWFMWSAP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 367.88, ALogP 6.33, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02692
Assay: Displacement of 1-anilinonaphthalene-8-sulphonic acid from rat recombinant L-FABP high binding affinity site expressed in Escherichia coli BL21 by competitive fluorescence displacement assay
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: HLLXEUNKQFCLRG-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 371.4, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Mixed type inhibition of human hepatic microsomes CYP1A1 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin as substrate measured every 30 secs for 3 mins in presence of NADPH by spectrofluorometric analysis
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1
InChIKey: TYOJRLVJXRQLFG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 585.62, ALogP 1.17, HBA 11, HBD 4, PSA 221.96, QED 0.23
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ACMJIXLWVGKLLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 647.16, ALogP 3.17, HBA 10, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): NC1=NC(c2nccs2)Cc2ccccc21
InChIKey: RDKMXFCWQURSLL-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 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.31, ALogP 2.15, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): CCCC(=O)Nc1ccc(Oc2ccc(OC)cc2)cc1
InChIKey: WZRFZVCUEGLSIF-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2ccccc21
InChIKey: KWMGDJOVVNCHIR-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): CCCC(=O)Nc1ccccc1Oc1cccc(OC)c1
InChIKey: UXGVAIGAHMJCIK-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCCC(=O)Nc1cccc(Oc2cccc(OC)c2)c1
InChIKey: QYSMRHITELQHPB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 285.34, ALogP 4.23, HBA 3, HBD 1, PSA 47.56, QED 0.86
Compound (SMILES): CCN(CC)c1ccc(Nc2cc3c(cc2Nc2ccc(N(CC)CC)cc2)C(=O)NC3=O)cc1
InChIKey: ZIUKVZLABPRJTA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.61, ALogP 5.75, HBA 6, HBD 3, PSA 76.71, QED 0.33
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(O)cc3)c(Nc3ccc(O)cc3)cc21
InChIKey: TYLKNORJFZPIPX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.36, ALogP 3.47, HBA 6, HBD 5, PSA 110.69, QED 0.36
Compound (SMILES): CCCC(=O)Nc1ccc(Nc2cccc3c2CCO3)cc1
InChIKey: BJAAWFITTQOGQA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity towards human melatonin receptor type 1B
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 296.37, ALogP 4.1, HBA 3, HBD 2, PSA 50.36, QED 0.87
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: SLHOPCQRHOGDFP-HHGQUTBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for the binding affinity against protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 867.82, ALogP -3.56, HBA 13, HBD 12, PSA 413.42, QED 0.04
Compound (SMILES): C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XOSVCJKDUIUUIB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.5, ALogP 6.62, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): Cc1ccc(C(Cn2ccnc2)O/C(S)=N\c2ccc(Cl)cc2)c(C)c1
InChIKey: ARKJDAOGCDNVCE-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.92, ALogP 5.53, HBA 4, HBD 1, PSA 39.41, QED 0.36
Compound (SMILES): Cc1ccc(NC(=S)OC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: SHVBGIJQWVPGND-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 406.34, ALogP 5.65, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): NC1=NC(c2cccs2)Cc2ccccc21
InChIKey: CDRBKBGYXOOEBB-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): NC1=NC(C2CC2)Cc2ccccc21
InChIKey: SJEMPPKPSKQEHA-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 = 1500 nM (pChEMBL 5.820000171661377)
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 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 = 12000 nM (pChEMBL 4.920000076293945)
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: Competitive inhibition of human erythrocyte Glutathione reductase using GSSG substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 54600 nM (pChEMBL 4.260000228881836)
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: 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 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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 6300 nM (pChEMBL 5.201000213623047)
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 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 = 400 nM (pChEMBL 6.400000095367432)
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 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 = 3000 nM (pChEMBL 5.519999980926514)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
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: Inhibitory activity against Neuronal nitric oxide synthase
Measurement: IC50 = 17500 nM (pChEMBL 4.760000228881836)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat brain nNOS expressed in baculovirus-infected Sf9 cells Escherichia coli assessed as reduction of [3H]-arginine to [3H]-citrulline conversion
Measurement: IC50 = 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 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 = 400 nM (pChEMBL 6.400000095367432)
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: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Positive modulatory activity at voltage-gated K channel 7.4 (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 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 274.73, ALogP 3.48, HBA 2, HBD 1, PSA 38.38, QED 0.85
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 = 31622.8 nM (pChEMBL 4.5)
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: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 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): CCCCNc1c(C(=O)OCC)cnc2c1cnn2CC
InChIKey: IQNQAOGGWGCROX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B in Sf9 cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
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: Relaxant effect on rabbit corpus cavernosal tissue strips
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
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: Transcriptional activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin using human purified enzyme
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
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 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 = 900 nM (pChEMBL 6.050000190734863)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against c-src tyrosine kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15245
Assay: Inhibition of human OCT1 expressed in HEK-293-Flp-In cells incubated for 3 mins by ASP+ substrate uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
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 cGMP phosphodiesterase PDE 2 from guinea pig, range 27-41
Measurement: IC50 = 33700 nM (pChEMBL 4.46999979019165)
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: 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 = 39810.7 nM (pChEMBL 4.400000095367432)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: 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 = 16944.1 nM (pChEMBL 4.769999980926514)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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), Rattus norvegicus
UniProt: P06536
Assay: Inhibition of concanavalin A stimulated rat splenocyte proliferation
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Evaluated for cytotoxicity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the absence of 10 nM vincristine
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro concentration of compound required to inhibit 50% of trypsin
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): 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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 100 nM (pChEMBL 7)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Binding affinity towards non-selective opiate receptor
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
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: Binding affinity towards non-selective opiate receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
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: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: In vitro concentration of compound required to inhibit 50% of trypsin
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
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: 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 = 5 nM (pChEMBL 8.300000190734863)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 1810 nM (pChEMBL 5.739999771118164)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-hLO1
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 258.27, ALogP 2.52, HBA 4, HBD 3, PSA 69.92, QED 0.69
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 3740 nM (pChEMBL 5.429999828338623)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 426.35, ALogP 6.74, HBA 3, HBD 1, PSA 30.49, QED 0.55
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 synthase
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): 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: 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 = 112.2 nM (pChEMBL 6.949999809265137)
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 synthase
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: Binding affinity towards non-selective opiate receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 690.75, ALogP -1.92, HBA 11, HBD 8, PSA 282.99, QED 0.06
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 > 300 nM (pChEMBL 6.5229997634887695)
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), Cavia porcellus
UniProt: P97266
Assay: In vitro inhibitory activity against mu opioid receptor using guinea pig ileum (GPI) assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 in the mouse vas deferens assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 10000 nM (pChEMBL 5)
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: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.47, ALogP 5.43, HBA 3, HBD 2, PSA 47.28, QED 0.73
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 346.47, ALogP 6.01, HBA 3, HBD 2, PSA 33.29, QED 0.67
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.79, ALogP 5.59, HBA 5, HBD 2, PSA 58.95, QED 0.42
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 252.34, ALogP 2.43, HBA 3, HBD 1, PSA 38.38, QED 0.72
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 TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
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 TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
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 TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 346.36, ALogP 1.28, HBA 6, HBD 1, PSA 96.8, QED 0.5
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
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 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 305 nM (pChEMBL 6.519999980926514)
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: Binding affinity towards non-selective opiate receptor
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1746.06
Compound (SMILES): C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RLNRYNADPTVFSB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
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: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of [3H]progesterone from human Progesterone receptor A
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 5.68, HBA 4, HBD 2, PSA 50.72, QED 0.69