lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2nc(/C=C/c3cccnc3)[nH]c2cc1C
InChIKey: HBVOFLLJSMHEQA-AATRIKPKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 249.32, ALogP 3.75, HBA 2, HBD 1, PSA 41.57, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[Cl-]
InChIKey: KFNNWINXWGVOQN-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 575.86, ALogP 8.12, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccccc1
InChIKey: REORQBPIKFRAOM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 344.46, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.67
Compound (SMILES): Nc1nc(NC(=O)CCCC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VQXSQGWCUHTPSZ-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 434.5, ALogP 0.71, HBA 10, HBD 5, PSA 168.64, QED 0.42
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCCC(C3)N1CCCCc1ccccc1
InChIKey: KYBUUIZCDMRELX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1872 nM (pChEMBL 5.730000019073486)
Descriptors: MW 362.49, ALogP 5.78, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c1
InChIKey: YLTVUHTYOFYMRK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 457.53, ALogP 1.14, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc3c(cc2N1C)CCCC3(C)C
InChIKey: UNYAELQTCSOYQB-LPHOPBHVSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 344.5, ALogP 2.79, HBA 3, HBD 2, PSA 52.57, QED 0.87
Compound (SMILES): CCCCCCCCCCC1C(=O)N[C@H](CO)Cc2ccccc2N1C
InChIKey: UZOFJSPXOMWUFZ-ZQRQZVKFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Displacement of [3H]PDBu from recombinant Protein kinase C delta
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 360.54, ALogP 4.06, HBA 3, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): CCCCCCC1CCC(OCCCCCC[n+]2ccccc2)O1.[Cl-]
InChIKey: PKWKWQPRYMEIDP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 334.52, ALogP 5.03, HBA 2, HBD 0, PSA 22.34, QED 0.37
Compound (SMILES): O=C(CCCN1C2CCCC1c1c([nH]c3ccc(F)cc13)C2)c1ccc(F)cc1
InChIKey: PRRYXSCMVWFRHJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.47, ALogP 5.56, HBA 2, HBD 1, PSA 36.1, QED 0.58
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc4c(c3)OCO4)cc2)cc1
InChIKey: ICBSTSXIDCGGPG-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.35, ALogP 3.58, HBA 5, HBD 1, PSA 89.9, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C(=O)c2ccc(Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIKey: DMKAZTDVPJQRAJ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.35, ALogP 5.23, HBA 2, HBD 1, PSA 54.37, QED 0.61
Compound (SMILES): Nc1nc(NC(=O)C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: INLBKVISPUBQHM-UBEDBUPSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 392.42, ALogP -0.46, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): CCCn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: BPDPDYKJBCCINO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 269.3, ALogP 2.09, HBA 3, HBD 2, PSA 70.65, QED 0.76
Compound (SMILES): Cn1c(=O)[nH]c2cc(-c3ccccc3)[nH]c2c1=O
InChIKey: OCIVKCYXPVPVPT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.25, ALogP 1.22, HBA 3, HBD 2, PSA 70.65, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: LIZVXGBYTGTTTI-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 305.36, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CCCC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: LELCWPHONZBTEW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 331.46, ALogP 4.13, HBA 3, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): COc1ccc(C2CCN(C(=O)N(C)C)C2)cc1OC1CCCC1
InChIKey: AAOFUKNAVQIXDY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 332.44, ALogP 3.49, HBA 3, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): c1ccc(CCCCN2C3CCCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: OPUKVGUEIVRYRA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 344.5, ALogP 5.64, HBA 1, HBD 1, PSA 19.03, QED 0.59
Compound (SMILES): O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O
InChIKey: ZHMWOVGZCINIHW-FTYOSCRSSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Specific inhibitory activity against Glucosylceramidase in mouse liver
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 162.14, ALogP -2.79, HBA 5, HBD 4, PSA 93.45, QED 0.29
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(=O)Cc3ccccc3)cc2)cc1
InChIKey: XXJJKZXRZYTVRN-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 316.36, ALogP 4.48, HBA 2, HBD 1, PSA 54.37, QED 0.71
Compound (SMILES): CCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)OC)cc3)nc2c1=O
InChIKey: ODCPSSJTGJRWRN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.35, ALogP 1.04, HBA 7, HBD 2, PSA 119.07, QED 0.64
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)O)cc3)nc2c1=O
InChIKey: BOYRWECKNBCGJS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 358.35, ALogP 1.34, HBA 6, HBD 3, PSA 130.07, QED 0.58
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OC/C=C/c1ccccc1
InChIKey: XGHYFEJMJXGPGN-UYHGDYIZSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 321.33, ALogP 3.26, HBA 5, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1
InChIKey: KCGLTUBCAGZLHP-XYOKQWHBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.35, ALogP 2.85, HBA 6, HBD 2, PSA 90.55, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2CC[C@H](OCCCc3cccnc3)O2)cc1OC
InChIKey: VYULJJQJMNQFPT-FXAWDEMLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 343.42, ALogP 3.93, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(C)C2Cc1ccccc1
InChIKey: MNYDYTBKWLQSFM-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 373.5, ALogP 5.05, HBA 3, HBD 0, PSA 21.7, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O
InChIKey: RFCVXVPWSPOMFJ-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Mus musculus
UniProt: Q61391
Assay: 50% Inhibitory potency against enkephalinase from mouse striatum.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 278.35, ALogP 1.17, HBA 3, HBD 3, PSA 92.42, QED 0.7
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
InChIKey: LJKJQNLEYFOZHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 430.49, ALogP 2.28, HBA 7, HBD 2, PSA 139.12, QED 0.17
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: HFXAMEWMAYIKHR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.25, ALogP 2.11, HBA 5, HBD 3, PSA 86.72, QED 0.64
Compound (SMILES): Nc1nc(NC(=O)CCc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: RZWYFQWUSTWXOT-XKLVTHTNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.42, ALogP -0.41, HBA 10, HBD 5, PSA 168.64, QED 0.36
Compound (SMILES): COc1ccc(C2CCN(C(=O)C(C)C)C2)cc1OC1CCCC1
InChIKey: VBFVRCZURXZXLS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 331.46, ALogP 3.99, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCc1cccnc1
InChIKey: YXYJIJRAAWHSIH-OQLLNIDSSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.34, ALogP 2.58, HBA 6, HBD 2, PSA 103.44, QED 0.28
Compound (SMILES): OCCCCn1cnc2c1NC=NCC2O
InChIKey: UPNSOYIVDGMGLC-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 224.26, ALogP 0.14, HBA 6, HBD 3, PSA 82.67, QED 0.64
Compound (SMILES): OCCCn1cnc2c1NC=NCC2O
InChIKey: IXBBWYNDLMSGON-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 210.24, ALogP -0.25, HBA 6, HBD 3, PSA 82.67, QED 0.64
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCN(P(=O)(OC(C)C)OC(C)C)C2Cc1ccccc1
InChIKey: SZAYGEGMVFXKFT-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 523.61, ALogP 7.37, HBA 5, HBD 0, PSA 57.23, QED 0.24
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)CCNC2Cc1ccccc1
InChIKey: CEXJLJZSVFHBKS-UHFFFAOYSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibitory concentration against NADH oxidase
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 359.47, ALogP 4.7, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(C#N)[C@@H](N)Cc1ccccc1
InChIKey: DVRZRQXKGNGTPD-KSCSMHSMSA-N
Target: Aminopeptidase B (SINGLE PROTEIN), Mus musculus
UniProt: Q8VCT3
Assay: Inhibition of Aminopeptidase B in murine L-cells by Aoyagi method.
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.41, ALogP 1.63, HBA 5, HBD 2, PSA 88.14, QED 0.71
Compound (SMILES): Cn1c(C(=O)O)cc2ccccc21
InChIKey: MAHAMBLNIDMREX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FITC-AHx-KALETLRRVGDGVQRNHETAF-NH2 from human MCl1 (172 to 327) expressed in Escherichia coli BL21 (DE3) after 1 hr by fluorescence polarization anisotropy assay
Measurement: Ki = 160000 nM (pChEMBL 3.799999952316284)
Descriptors: MW 175.19, ALogP 1.88, HBA 2, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1cc(OCC(F)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: DLNPTGDVIZSRPD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 475.52, ALogP 1.09, HBA 8, HBD 2, PSA 160.37, QED 0.22
Compound (SMILES): Cc1cc(OCC(O)CON=C(N)N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: YVTCTFXAJWGFNX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 473.53, ALogP 0.11, HBA 9, HBD 3, PSA 180.6, QED 0.19
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCCCCCCCn1ccnc1
InChIKey: KDUSGJPGTVISRL-QGOAFFKASA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: Inhibitory activity against 12-lipoxygenase in rat platelet rich plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 383.45, ALogP 3.79, HBA 7, HBD 2, PSA 108.37, QED 0.2
Compound (SMILES): O=C(CCCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: AFVUFWHJUYVTQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 376.48, ALogP 5.42, HBA 2, HBD 1, PSA 36.1, QED 0.46
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2)c1ccco1
InChIKey: HMWCSFUVGFNRSK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.41, ALogP 4.62, HBA 3, HBD 1, PSA 49.24, QED 0.68
Compound (SMILES): Cn1c2c(c3ccccc31)C1CCC(C2)N1CCCC(=O)c1ccc(F)cc1
InChIKey: NMLUMLDZLGGLOV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 376.48, ALogP 5.04, HBA 3, HBD 0, PSA 25.24, QED 0.58
Compound (SMILES): O=C(O)CCNC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: MVRLTBIHUWUGAR-KRWDZBQOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of Neutral endopeptidase (NEP) enzyme
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 406.38, ALogP 1.58, HBA 4, HBD 5, PSA 135.96, QED 0.38
Compound (SMILES): CN(CP(=O)(O)O)[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: JVBPAGMYKVVYHD-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.35, ALogP 2.22, HBA 5, HBD 3, PSA 115.23, QED 0.54
Compound (SMILES): CCCCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QUHICZCAIBKQSC-YAUKWVCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The binding affinity against mu-opioid receptor using [3H]- DAMGO as radioligand
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 663.82, ALogP 4.21, HBA 8, HBD 5, PSA 121.65, QED 0.28
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(CC(C)CO)c1
InChIKey: KBHRSNOQJNLUNL-DULCMVPVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 518.61, ALogP 4.79, HBA 7, HBD 3, PSA 110.14, QED 0.37
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(OCc4ccccc4)ccc3[nH]2)CC1
InChIKey: MHFNGMXQUXDWPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 469.59, ALogP 4.92, HBA 5, HBD 2, PSA 73.49, QED 0.4
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(N)ccc3[nH]2)CC1
InChIKey: IYNANDLXMWZGBU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.48, ALogP 2.93, HBA 5, HBD 3, PSA 90.28, QED 0.61
Compound (SMILES): Cc1ccc(/C(=C/CN(C)C)c2cccnc2)cc1
InChIKey: GFPKDEYVYPIVMS-YVLHZVERSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 252.36, ALogP 3.38, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnnn1Cc1ccccc1
InChIKey: TZPVQFHJFOWMMZ-QFIPXVFZSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 449.45, ALogP 3.4, HBA 6, HBD 3, PSA 113.16, QED 0.34
Compound (SMILES): Fc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: JGZAPNNTDFCIHI-MSOLQXFVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 301.36, ALogP 4.05, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): COc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: VBPOKQWXZVFOPS-OALUTQOASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.4, ALogP 3.92, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: VBPOKQWXZVFOPS-MOPGFXCFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 313.4, ALogP 3.92, HBA 4, HBD 0, PSA 40.58, QED 0.73
Compound (SMILES): Fc1ccc(CCCCN2C3CCCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: HFDHTQNBCFVPGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.49, ALogP 5.78, HBA 1, HBD 1, PSA 19.03, QED 0.57
Compound (SMILES): CCNc1cccnc1N1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: XUPVEUROLPQTGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 365.44, ALogP 2.66, HBA 5, HBD 3, PSA 84.49, QED 0.66
Compound (SMILES): Cc1cc(OCC2(CONC(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
InChIKey: FXPLUZROHGTSCH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 483.57, ALogP 1.74, HBA 8, HBD 3, PSA 157.87, QED 0.2
Compound (SMILES): CCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: RPKIAWXFDCYUPC-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): O=C(O)[C@H](Cc1ccc(-c2cccnc2)cc1)NCP(=O)(O)O
InChIKey: NREDMLSJYIOFLG-AWEZNQCLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.28, ALogP 1.47, HBA 4, HBD 4, PSA 119.75, QED 0.57
Compound (SMILES): Fc1ccc([C@@H]2CC[C@@H](OCCCc3cccnc3)O2)cc1
InChIKey: JGZAPNNTDFCIHI-ROUUACIJSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.36, ALogP 4.05, HBA 3, HBD 0, PSA 31.35, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: KATMCIGDRCUVHY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 452.56, ALogP 1.45, HBA 5, HBD 4, PSA 133.31, QED 0.36
Compound (SMILES): O=C(O)CNS(=O)(=O)c1ccccc1
InChIKey: WTSZSAHZIMPSDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 86700 nM (pChEMBL 4.059999942779541)
Descriptors: MW 215.23, ALogP 0.05, HBA 3, HBD 2, PSA 83.47, QED 0.74
Compound (SMILES): Nc1ccccc1S(=O)(=O)NCC(=O)O
InChIKey: IZLPYODSMNDHHP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat aldose reductase enzyme.
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 230.25, ALogP -0.37, HBA 4, HBD 3, PSA 109.49, QED 0.61
Compound (SMILES): Nc1ccccc1S(=O)(=O)N(CC(=O)O)c1ccccc1
InChIKey: PBVFSYZZJQCMJZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.34, ALogP 1.55, HBA 4, HBD 2, PSA 100.7, QED 0.82
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)([O-])[O-].[Na+].[Na+]
InChIKey: VXNQMUVMEIGUJW-XNOMRPDFSA-L
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 396.33, ALogP 3.36, HBA 6, HBD 2, PSA 103.68, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCC(C)CC/C=C(\C)CCC=C(C)C
InChIKey: FJTBCGHISSWGME-BOHMWCSOSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.73, ALogP 9.1, HBA 1, HBD 1, PSA 12.03, QED 0.2
Compound (SMILES): Cc1cc(OCCCON=C(N)N)cc(OS(=O)(=O)c2ccc3c(c2)S(=O)(=O)CC3)c1
InChIKey: JKHFXJUXAQATEG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against alpha-human thrombin
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 469.54, ALogP 1.07, HBA 8, HBD 2, PSA 160.37, QED 0.18
Compound (SMILES): OCc1ccc(N2CCN(CCC(O)c3ccc(Cl)cc3)CC2)cc1Cl
InChIKey: FGFRLXWGWWTFDG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human dopamine D4 receptor expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.33, ALogP 3.73, HBA 4, HBD 2, PSA 46.94, QED 0.78
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(C(=O)OCc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: MJIYDMYTCXKFFM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.61, ALogP 2.74, HBA 8, HBD 2, PSA 142.62, QED 0.32
Compound (SMILES): CCN1C(=O)OC[C@@H]1Cc1cncn1C
InChIKey: OJXBNCYNASEZSC-VIFPVBQESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for the displacement of the muscarinic QNB in rat heart homogenate containing the pharmacologic M2 receptor (M2-QNB heart)
Measurement: IC50 = 30910 nM (pChEMBL 4.510000228881836)
Descriptors: MW 209.25, ALogP 0.8, HBA 4, HBD 0, PSA 47.36, QED 0.74
Compound (SMILES): COc1ccc(C2CCC(OCc3ccc(-n4c(C)nc5ccccc54)cc3)O2)cc1OC
InChIKey: HJQFXLTXKOEJDR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF receptor binding to washed human platelet membranes determined in vitro
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.53, ALogP 5.75, HBA 6, HBD 0, PSA 54.74, QED 0.36
Compound (SMILES): CCCOC(=O)N1CCC(c2ccc(OC)c(OC3CCCC3)c2)C1
InChIKey: CCRLYVKNQFEDJB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.46, ALogP 4.35, HBA 4, HBD 0, PSA 48, QED 0.77
Compound (SMILES): NCC(=O)NCC(=O)N1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4c(c2C[C@@]3(O)[C@H]1C5)C[C@@]1(O)[C@H]2Cc3ccc(O)c5c3[C@@]1(CCN2CC1CC1)[C@H]4O5
InChIKey: QSSOIVBGIOETKQ-FUCLXHLGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: The binding affinity against mu-opioid receptor using [3H]- DAMGO as radioligand
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 721.81, ALogP 1.02, HBA 10, HBD 7, PSA 193.84, QED 0.2
Compound (SMILES): O=C1CC2CCC(C1)N2CCCC(=O)c1ccc(F)cc1
InChIKey: JSYYJKRFHUQKLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 289.35, ALogP 2.98, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)c(=O)n1CC(=O)NCC1CCN(C(=N)N)CC1
InChIKey: CLMQQNAHICZKBZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 424.51, ALogP 1.13, HBA 5, HBD 4, PSA 133.31, QED 0.41
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)CNCc1cccnc1
InChIKey: NKNLRQAXVHKVIC-VCHYOVAHSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.49, ALogP 5.28, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5OC)CC4)cc3)nc2c1=O
InChIKey: YZDSUMFAGBKOQD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 532.6, ALogP 2.62, HBA 8, HBD 2, PSA 125.55, QED 0.34
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1ccncc1
InChIKey: PLCXWVYCLJIYQK-VQCWNDBCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 312.5, ALogP 5.59, HBA 2, HBD 1, PSA 24.92, QED 0.45
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(Cc5ccccc5)CC4)cc3)nc2c1=O
InChIKey: AARZBDDJPFYPSG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 516.6, ALogP 2.6, HBA 7, HBD 2, PSA 116.32, QED 0.35
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(OCC(=O)N4CCN(c5ccccc5)CC4)cc3)nc2c1=O
InChIKey: QTBMOCRVBFJFDG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 502.58, ALogP 2.61, HBA 7, HBD 2, PSA 116.32, QED 0.38
Compound (SMILES): COc1ccc(C2CCN(C=O)C2)cc1OC1CCCC1
InChIKey: UBWPPPJBQAHXLM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 289.38, ALogP 2.96, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1ccc(C2CCN(C(=N)S)C2)cc1OC1CCCC1
InChIKey: IWFNLMVPFUZILL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 320.46, ALogP 3.67, HBA 3, HBD 2, PSA 45.55, QED 0.51
Compound (SMILES): O=C(O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIKey: DINSNNGAGBNQJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 325.77, ALogP 2.62, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): O=C(O)CN(c1ccccc1Cl)S(=O)(=O)c1ccccc1
InChIKey: TWTQLZIRPFSPNO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory concentration against aldose reductase obtained from rat lens
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 325.77, ALogP 2.62, HBA 3, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): Oc1[nH]c(Nc2ccccc2)nc2ncnc1-2
InChIKey: JDCULXHGRMPCAM-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against Herpes simplex virus type-I specific thymidine kinase
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 227.23, ALogP 1.75, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(CC(=O)N2C(=O)[C@@H](Cc3ccc(O)cc3)[C@H]2C(=O)OCc2ccccc2)c1
InChIKey: YNENWAKWCIYFOE-SMCANUKXSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 563.61, ALogP 4.63, HBA 7, HBD 1, PSA 110.21, QED 0.22
Compound (SMILES): Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
InChIKey: LEZWWPYKPKIXLL-UHFFFAOYSA-N
Target: Sterol 14alpha-demethylase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPP9
Assay: Binding affinity to Mycobacterium tuberculosis CYP51
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.69, ALogP 5.8, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccc(C2CCC(OCCc3cccnc3)O2)cc1OC
InChIKey: MOXOXGNMYAFZBJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro inhibition of [3H]PAF receptor binding to washed human platelet membranes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 329.4, ALogP 3.54, HBA 5, HBD 0, PSA 49.81, QED 0.78
Compound (SMILES): c1ccc2c(CCCCN3C4CCC3c3c([nH]c5ccccc35)C4)c[nH]c2c1
InChIKey: XNMOWIHSJLFIBW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 369.51, ALogP 5.73, HBA 1, HBD 2, PSA 34.82, QED 0.43
Compound (SMILES): c1ccc2c(CCCN3C4CCC3c3c([nH]c5ccccc35)C4)c[nH]c2c1
InChIKey: HVXBCBFOONESMF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat corpus striatum by using radioligand [3H]sulpiride
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 355.49, ALogP 5.34, HBA 1, HBD 2, PSA 34.82, QED 0.51
Compound (SMILES): CCNC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: VWTDBMUDAJQLRG-IUBLYSDUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 249.44, ALogP 5.02, HBA 1, HBD 1, PSA 12.03, QED 0.45
Compound (SMILES): OCCn1cnc2c1NC=NCC2O
InChIKey: GKYZNVMIMBRQBH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki > 7500 nM (pChEMBL 5.125)
Descriptors: MW 196.21, ALogP -0.64, HBA 6, HBD 3, PSA 82.67, QED 0.59
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Br)c1
InChIKey: DYWCQKFPKGFRJQ-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): CCOC(=O)C(CCCCn1cnc2c1NC=NCC2O)Cc1cccc(Br)c1
InChIKey: XIRHWMQXMARTED-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 463.38, ALogP 3.73, HBA 7, HBD 2, PSA 88.74, QED 0.44
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCc1cccnc1
InChIKey: LOBKJLMNXXPMNQ-OPBVARBZSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 312.5, ALogP 5.59, HBA 2, HBD 1, PSA 24.92, QED 0.45
Compound (SMILES): CCN(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)Cc1cccnc1
InChIKey: LPWCDUIRPHSRCJ-LEPZWUDTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.56, ALogP 6.32, HBA 2, HBD 0, PSA 16.13, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(C=O)n1Cc1ccc2nc(-c3ccccc3C(=O)[O-])oc2c1.[K+]
InChIKey: KMPQPMOFQPJNOM-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 437.88, ALogP 5.25, HBA 6, HBD 1, PSA 98.22, QED 0.38
Compound (SMILES): CCCCc1ncc(CO)n1Cc1ccc2c(ccn2-c2ccccc2C(=O)[O-])c1.[Li+]
InChIKey: NKPDAVRBHOQBBC-UHFFFAOYSA-M
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.48, ALogP 4.41, HBA 5, HBD 2, PSA 80.28, QED 0.46
Compound (SMILES): O=C(CCCN1C2CCC1c1c([nH]c3ccccc13)C2)c1ccc(F)cc1
InChIKey: CEDSKJUGADVONS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 362.45, ALogP 5.03, HBA 2, HBD 1, PSA 36.1, QED 0.65
Compound (SMILES): Cc1ccc(Cc2ccc(C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: YOQGUYTYRVMLFY-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.38, ALogP 4.52, HBA 2, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](C(=O)NC(C)(C)C)c2ccccc2)CC1
InChIKey: UMTDAKAAYOXIKU-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 395.55, ALogP 3.52, HBA 4, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)c(OCC(C)C)c1
InChIKey: JDIFCWUHBJXZLK-HZFUHODCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 518.61, ALogP 5.65, HBA 7, HBD 2, PSA 99.14, QED 0.37
Compound (SMILES): CCOc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: IGUNGSMXNZWMPG-KKUQBAQOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 490.56, ALogP 5.02, HBA 7, HBD 2, PSA 99.14, QED 0.45
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)Cc1ccccc1Br
InChIKey: WFXQCDCLSNIHRG-UHFFFAOYSA-N
Target: AMP deaminase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01433
Assay: Evaluated for the inhibition of porcine heart or human L-type Adenosine 5'-monophosphate deaminase (AMPDA)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 435.32, ALogP 3.25, HBA 6, HBD 3, PSA 99.74, QED 0.55
Compound (SMILES): CC(C)CCCC(C)CCCC(C)CCNCc1cccnc1
InChIKey: ZITUXLPBFYHUQU-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthetase in rat liver microsomes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.55, ALogP 5.83, HBA 2, HBD 1, PSA 24.92, QED 0.46
Compound (SMILES): COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-MHZLTWQESA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Binding activity to human MRP1 expressed in BHK21 cells
Measurement: Kd = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): CCCCn1c(=O)[nH]c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2c1=O.[K+]
InChIKey: JBKCEFFDCPFTNX-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]CCPA binding to rat adenosine A1 receptor
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 364.38, ALogP 1.13, HBA 6, HBD 3, PSA 137.91, QED 0.58
Compound (SMILES): NC(=O)CCCCCn1cnc2c1NC=NCC2O
InChIKey: ADIOEIGEIGORIL-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Evaluated for the inhibition of calf intestinal Adenosine deaminase (ADA)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 265.32, ALogP 0.42, HBA 6, HBD 3, PSA 105.53, QED 0.65
Compound (SMILES): CN(C)C/C=C(/c1ccc(I)cc1)c1cccnc1
InChIKey: PEHSPOJQDWLUFV-SXGWCWSVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro inhibition of accumulation of (-)-[3H]Norepinephrine (NA) in mouse brain slices
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 364.23, ALogP 3.68, HBA 2, HBD 0, PSA 16.13, QED 0.77
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: XSMYYYQVWPZWIZ-IDTAVKCVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 369.81, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): Nc1nc(NC(=O)CC2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: SBJQACFELVSXPD-IWCJZZDYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.44, ALogP -0.07, HBA 10, HBD 5, PSA 168.64, QED 0.46
Compound (SMILES): COc1cc2cc(C(=O)O)n(C)c2cc1OCc1ccccc1
InChIKey: TUAOKGTWHSOADI-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant against recombinant human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 311.34, ALogP 3.46, HBA 4, HBD 1, PSA 60.69, QED 0.78
Compound (SMILES): COc1cc2cc(C(=O)O)[nH]c2cc1OCc1ccccc1
InChIKey: JMOOGCFXFNKYCS-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant against recombinant human Steroid 5-alpha-reductase type I expressed in CHO cells
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 297.31, ALogP 3.45, HBA 3, HBD 2, PSA 71.55, QED 0.76
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NC(=O)C(F)(F)F)ccc3[nH]2)CC1
InChIKey: IQWZRCANSWEHQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 474.49, ALogP 3.85, HBA 5, HBD 3, PSA 93.36, QED 0.52
Compound (SMILES): CCCOc1cc(OC)ccc1[C@@H]1c2nc(NC(C)C)ccc2[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: YPBPZJHPGUUGME-GMQQYTKMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against [125I]ET1 binding to human endothelin A receptor
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 504.58, ALogP 5.41, HBA 7, HBD 2, PSA 99.14, QED 0.4
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(N(C)S(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: NKQOPJRPIQXYNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 470.6, ALogP 2.74, HBA 6, HBD 2, PSA 101.64, QED 0.57
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3ccc(CO)cc3[nH]2)CC1
InChIKey: FDFWLHGPOUPMBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 393.49, ALogP 2.84, HBA 5, HBD 3, PSA 84.49, QED 0.62