lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1
InChIKey: ALOBUEHUHMBRLE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.59, ALogP 4.16, HBA 4, HBD 2, PSA 69.64, QED 0.47
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Protein-tyrosine kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13882
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK6
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards human GIPR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
InChIKey: QYSPLQLAKJAUJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.35, ALogP 1.58, HBA 5, HBD 2, PSA 99.6, QED 0.87
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: KQWVAUSXZDRQPZ-UMTXDNHDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 3535 nM (pChEMBL 5.449999809265137)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O
InChIKey: VYMDGNCVAMGZFE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.38, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: MQTOSJVFKKJCRP-BICOPXKESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 749, ALogP 1.9, HBA 14, HBD 5, PSA 180.08, QED 0.24
Compound (SMILES): CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: YEHCICAEULNIGD-MZMPZRCHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 = 3570.7 nM (pChEMBL 5.449999809265137)
Descriptors: MW 314.5, ALogP 4.27, HBA 2, HBD 1, PSA 19.03, QED 0.91
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RJKFOVLPORLFTN-LEKSSAKUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Competitive displacement of [3H]R1881 from human AR-LBD expressed in LNCaP cells incubated for 24 hrs by scintillation counting method based radioligand competitive binding assay
Measurement: IC50 = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 426.56, ALogP 4.13, HBA 4, HBD 1, PSA 44.27, QED 0.48
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-ZROIWOOFSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
InChIKey: ZCVMWBYGMWKGHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.43, ALogP 4.01, HBA 3, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 7339 nM (pChEMBL 5.130000114440918)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
InChIKey: VNFPBHJOKIVQEB-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 5.38, HBA 2, HBD 0, PSA 17.82, QED 0.45
Compound (SMILES): Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1
InChIKey: VSPFURGQAYMVAN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 338.39, ALogP 2.65, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): C=CCOc1ccccc1OCC(O)CNC(C)C
InChIKey: CEMAWMOMDPGJMB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 265.35, ALogP 1.99, HBA 4, HBD 2, PSA 50.72, QED 0.67
Compound (SMILES): OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: RFHAOTPXVQNOHP-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 0.74, HBA 7, HBD 1, PSA 81.65, QED 0.75
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: XMXHEBAFVSFQEX-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.49, ALogP 4.83, HBA 6, HBD 0, PSA 64.8, QED 0.38
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-ARSRFYASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 = 21999.9 nM (pChEMBL 4.659999847412109)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: ZFSPQLXKVJSAMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 379.5, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCN(C)C2CCCc3c(OC)cccc32)CC1
InChIKey: HLQOTKYQYOTGSD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 409.57, ALogP 3.84, HBA 5, HBD 0, PSA 28.18, QED 0.69
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN(C)CCN(C)CCN1CCCC1
InChIKey: XABIADSWBZBAMY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 415.45, ALogP 3.43, HBA 4, HBD 0, PSA 12.96, QED 0.52
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(N)cc3)CCC12
InChIKey: LFESSVFWIJQGLT-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type I
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)OC1CCCCC1CN1CCOCC1
InChIKey: OUQHMSYDBWEGJY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: The compound was tested for antagonistic activity against Muscarinic acetylcholine receptor M3 in guinea pig trachea
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 318.42, ALogP 3.13, HBA 4, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: IETVLFYBRBRYJY-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.32, ALogP 2.74, HBA 6, HBD 1, PSA 113.11, QED 0.4
Compound (SMILES): COCCOCCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OCCOCCOC)C(C)C)C(C)C
InChIKey: OLBLSEVYAPOMFN-JHBNOKTPSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 781.99, ALogP 2.82, HBA 12, HBD 5, PSA 195.25, QED 0.06
Compound (SMILES): C=CCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OCC=C)C(C)C)C(C)C
InChIKey: WLOJXXSMFDAUPR-XVZTZXKDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 657.85, ALogP 3.86, HBA 8, HBD 5, PSA 158.33, QED 0.11
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: DTIAZGPBXRHMOA-MYFAXACESA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 672.86, ALogP 4.09, HBA 9, HBD 6, PSA 174.65, QED 0.13
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CNC1(C(F)(F)F)CCC(=O)O1
InChIKey: DRLCNGLKENUIFI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 357.31, ALogP 2.95, HBA 5, HBD 2, PSA 77.24, QED 0.65
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCN1CCN(c2ccccn2)CC1
InChIKey: FLUORPLKDHALHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 394.52, ALogP 2.45, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIKey: WAXUSWRZNQYUAJ-OTSXYQFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase C alpha
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 410.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCN1CCN(c2ccccc2)CC1
InChIKey: ZNLVNNSCBPOHJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.53, ALogP 3.05, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CC(C)C(C/C=C1/CC([C@H](CO)OC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIKey: ZKDHGZDBUDHUJV-PEWIOFNOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.6, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): CC1(C)CC(C(=O)Nc2ccccc2)C(=O)C2OC21
InChIKey: YDLXMITZZSZFQS-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate PCV12)(HIV-1)
UniProt: P04326
Assay: The compound was tested for inhibition of HIV-1 replication in SW480 cells using HIV tat assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 259.31, ALogP 2.01, HBA 3, HBD 1, PSA 58.7, QED 0.65
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CCN1CCN(c2ccccc2)CC1
InChIKey: YQVQIDUJLONEHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 393.53, ALogP 3.4, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CCCCCCCCC(=O)O[C@@H](CO)C1C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: VLRQZZIHXTUEJF-KZFPFTIPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.6, ALogP 5.2, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCNC2CCCc3c(OC)cccc32)CC1
InChIKey: JQDKIHJGQVYOCG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.57, ALogP 3.88, HBA 5, HBD 1, PSA 36.97, QED 0.67
Compound (SMILES): CCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CC(C(C)C)C(C)(C)C)OC1=O
InChIKey: DXONXLDQCDAVKZ-BKDFUPTCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.62, ALogP 5.59, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): CCC[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: MWGRXFWGMDSMNI-UKRRQHHQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards dopamine transporter (DAT)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 251.8, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1cccc2c1CCCC2NCCCN1CCN(c2ccccc2)CC1
InChIKey: JVGJNXVXHQYNTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 379.55, ALogP 3.87, HBA 4, HBD 1, PSA 27.74, QED 0.74
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccccn2)CC1
InChIKey: WMEXYJKBXVWCOJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.51, ALogP 2.88, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2NCCN1CCN(c2ccccc2)CC1
InChIKey: XGTOSEODMLDCBR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 365.52, ALogP 3.48, HBA 4, HBD 1, PSA 27.74, QED 0.85
Compound (SMILES): COc1cccc2c1CCCC2CNCCN1CCN(c2ccccc2)CC1
InChIKey: LARIVMVEHPBTKT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.55, ALogP 3.53, HBA 4, HBD 1, PSA 27.74, QED 0.75
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: QSVLJCNEOCMCPR-CAODFLCMSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.76, ALogP 2.71, HBA 10, HBD 5, PSA 180.72, QED 0.15
Compound (SMILES): CCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C
InChIKey: HHZVZJSOAPPIMO-VHYZNMNTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 619.8, ALogP 3.14, HBA 8, HBD 5, PSA 158.33, QED 0.18
Compound (SMILES): COCCOC(=O)NC(C(=O)NN(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C
InChIKey: TUOHGYWWSZWQKZ-KQEVGHMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 649.83, ALogP 2.77, HBA 9, HBD 5, PSA 167.56, QED 0.12
Compound (SMILES): C/C(=N\N=C(\N)S)c1cccc(Oc2ccccc2)c1
InChIKey: XMYQWJAIIQEYBC-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.37, ALogP 3.45, HBA 3, HBD 2, PSA 59.97, QED 0.39
Compound (SMILES): C=CCc1ccc(OC(C)=O)c(OC)c1
InChIKey: SCCDQYPEOIRVGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 206.24, ALogP 2.35, HBA 3, HBD 0, PSA 35.53, QED 0.43
Compound (SMILES): CC(C)C(C/C=C1\CC([C@H](CO)OC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
InChIKey: ZKDHGZDBUDHUJV-QCEIMKNDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 410.6, ALogP 4.77, HBA 5, HBD 1, PSA 72.83, QED 0.39
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CO
InChIKey: OXCGJAXIQMUNRF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 206.22, ALogP 1.76, HBA 3, HBD 2, PSA 59.14, QED 0.75
Compound (SMILES): C/C(=N\N=C(/S)N1CCCCC1)c1cccc(Br)c1
InChIKey: SCITZXVBYDOMCE-LFIBNONCSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.29, ALogP 3.94, HBA 2, HBD 1, PSA 27.96, QED 0.38
Compound (SMILES): CS/C(S)=N/N=C(\C)c1cccc(Br)c1
InChIKey: FMHJPAWAAJHMSV-KPKJPENVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 303.25, ALogP 3.82, HBA 3, HBD 1, PSA 24.72, QED 0.38
Compound (SMILES): CCCOC(=O)N(Cc1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: ANCYVULDNZYYMG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 613.72, ALogP 6.8, HBA 8, HBD 1, PSA 118.89, QED 0.17
Compound (SMILES): CN(CCCCN1CCCC1)CCCN(C)CCc1ccc(Cl)c(Cl)c1
InChIKey: QHHNUNAHAIOEMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma 1 receptor was determined in guinea pig brain membrane using [3H](+)-pentazocine as radioligand
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 400.44, ALogP 4.67, HBA 3, HBD 0, PSA 9.72, QED 0.47
Compound (SMILES): Cc1nc2cccc(F)c2c(N)c1CSC1(C(F)(F)F)CCCO1
InChIKey: BOGDGZBEROWVBB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 360.38, ALogP 4.57, HBA 4, HBD 1, PSA 48.14, QED 0.82
Compound (SMILES): O=C(c1cccc(CBr)c1)C(F)(F)F
InChIKey: PJBFZGACRBKRKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 267.04, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CCOC(=O)NC(C(=O)NN(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OCCOC)C(C)C)C(C)C
InChIKey: VSYJBWZQJDHWCZ-HHIISAQVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 663.86, ALogP 3.16, HBA 9, HBD 5, PSA 167.56, QED 0.11
Compound (SMILES): COCCOC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C
InChIKey: RIZULOWDBGNKDX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 649.83, ALogP 2.77, HBA 9, HBD 5, PSA 167.56, QED 0.12
Compound (SMILES): CCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OCCOC)C(C)C)C(C)C
InChIKey: SMVHNFHQIVWIBA-HHIISAQVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 663.86, ALogP 3.16, HBA 9, HBD 5, PSA 167.56, QED 0.11
Compound (SMILES): CCC(c1ccccc1)c1c(O)cc(CCc2ccccc2)oc1=O
InChIKey: OAXPPAUXOZJCFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested for the HIV Protease inhibitory activity of the compound
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.42, ALogP 4.67, HBA 3, HBD 1, PSA 50.44, QED 0.71
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIKey: XXPXQEQOAZMUDD-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-SP1-7 from NK1 receptor (unknown origin) by scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.38, ALogP 0.77, HBA 3, HBD 3, PSA 98.21, QED 0.7
Compound (SMILES): C/C(=N\N=C(\N)S)c1ccc(-c2ccccc2)cc1
InChIKey: XDGIFUBPAVQFCJ-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain from Trypanosoma cruzi
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.37, ALogP 3.32, HBA 2, HBD 2, PSA 50.74, QED 0.38
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccccc2)c1
InChIKey: ASVLDDHANXGBOE-UKTHLTGXSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.69
Compound (SMILES): COc1cccc2c1CCCC2C(=O)N(C)CCCN1CCN(c2ccccc2)CC1
InChIKey: RLCDLDPMLOPMDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampus membranes using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 421.59, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: LLEUUNMVDOWADP-RRPYQFALSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 838.81
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: NGEKXINEQSWDRC-ITVHTBEXSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 866.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Br)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: GSKXBACYXGUSPY-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 931.73
Compound (SMILES): CCCCC(=O)N(Cc1ccccc1)c1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: KLFGDJAOCBEILB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity against AT-1 receptor from rabbit aorta using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 611.75, ALogP 6.97, HBA 7, HBD 1, PSA 109.66, QED 0.16
Compound (SMILES): O=C(c1ccc(CNc2c3c(nc4cccc(Cl)c24)CCCCC3)s1)C(F)(F)F
InChIKey: QNPYGSSPRXBFQL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 438.9, ALogP 6.58, HBA 4, HBD 1, PSA 41.99, QED 0.37
Compound (SMILES): COC(=O)NC(C(=O)NN(CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: MWAWRNNBGQOTJY-SJTZDSSUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 677.8, ALogP 1.67, HBA 9, HBD 6, PSA 205.08, QED 0.11
Compound (SMILES): CCOC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CCCCC1)NC(=O)C(NC(=O)OCC)C(C)C)C(C)C
InChIKey: WEFMCBSODKDJFB-KQEVGHMQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 633.83, ALogP 3.53, HBA 8, HBD 5, PSA 158.33, QED 0.16
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: ZIVMVMMEFNGSKZ-CAODFLCMSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 630.78, ALogP 2.92, HBA 9, HBD 6, PSA 174.65, QED 0.17
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: MHYFUQZZSIPIFJ-LYCOBPPHSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Bos taurus
UniProt: P19754
Assay: Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 602.73, ALogP 2.14, HBA 9, HBD 6, PSA 174.65, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VOSIOPUBJWPQLP-MBKURTIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 605.78, ALogP 2.75, HBA 8, HBD 5, PSA 158.33, QED 0.19
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(CC(C)C)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: WCZMIHAGTDDXBQ-CNTOOOFYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 565.71, ALogP 1.83, HBA 8, HBD 5, PSA 158.33, QED 0.2
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(O)CN(Cc1ccc(OC)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)C)C(C)C
InChIKey: VUSQAKGRQKBAAC-ZXTYARETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 629.76, ALogP 2.38, HBA 9, HBD 5, PSA 167.56, QED 0.18
Compound (SMILES): OC(O)(CCCCCNc1c2c(nc3ccccc13)CCCCC2)C(F)(F)F
InChIKey: NVOLHYFQYNFBIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of activity against Torpedo Ray acetylcholinesterase.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 396.45, ALogP 4.72, HBA 4, HBD 3, PSA 65.38, QED 0.36
Compound (SMILES): CCOC(=O)NC(C(=O)NN(CC1CCCCC1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(NC(=O)OC)C(C)C)C(C)C
InChIKey: MPCIOBADQADHMQ-VHYZNMNTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 619.8, ALogP 3.14, HBA 8, HBD 5, PSA 158.33, QED 0.18
Compound (SMILES): CCOC(=O)NC(C(=O)NN(CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: HFUNMZASCGNINT-OKCSSABNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 731.89, ALogP 2.98, HBA 9, HBD 6, PSA 205.08, QED 0.11
Compound (SMILES): COc1ccc(CN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)c2ccc3ccccc3n2)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIKey: KJHOFIHBRJXADK-ZRGKPTCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 817.94, ALogP 3.79, HBA 10, HBD 6, PSA 214.31, QED 0.06
Compound (SMILES): COc1cc(C2C(Cl)C(=O)N2NC(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: CWANEKNGPVYVPP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration was evaluated as 50% inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration in experiment I
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 406.82, ALogP 2.25, HBA 6, HBD 2, PSA 97.33, QED 0.56
Compound (SMILES): O=C(NN1C(=O)C(Cl)C1c1cccc(O)c1)c1ccccc1O
InChIKey: WOBGAHDETZNABX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration was evaluated as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration in experiment II
Measurement: IC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 332.74, ALogP 1.93, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: ABZFRCOSCWYNAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 330.52, ALogP 5.58, HBA 2, HBD 2, PSA 51.04, QED 0.47
Compound (SMILES): C=CCc1ccc(OC)c(OC)c1
InChIKey: ZYEMGPIYFIJGTP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 178.23, ALogP 2.43, HBA 2, HBD 0, PSA 18.46, QED 0.66
Compound (SMILES): O=C1c2c(O)cccc2C(Cc2ccccc2)c2cccc(O)c21
InChIKey: VYKRRJBOIVZQKO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: 5-LO inhibitory activity was determined by inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes (PMNL)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.36, ALogP 4.02, HBA 3, HBD 2, PSA 57.53, QED 0.75
Compound (SMILES): CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: IQJYJYJSBZHZMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 274.41, ALogP 4.02, HBA 2, HBD 2, PSA 51.04, QED 0.68
Compound (SMILES): CCCCCCCCC(=O)O[C@@H](CO)C1C/C(=C/CC(C(C)C)C(C)C)C(=O)O1
InChIKey: VLRQZZIHXTUEJF-ZPKXMVQWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 410.6, ALogP 5.2, HBA 5, HBD 1, PSA 72.83, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Cl)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: CEAPFFUQHMTSLR-XHEPKHHKSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 887.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(C(F)(F)F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: IBYLOUOEHHNLIS-VJVHPBAHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 920.83
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1cccc(C(F)(F)F)c1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: XBWZMYKCOLYKBC-VJVHPBAHSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Binding affinity against Hepatitis C virus NS3 protease
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 920.83
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(C(N)=O)cc2)c1
InChIKey: WXKPTPFUOJBEOY-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.71
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(O)cc2)c1
InChIKey: WPMKRTOBBJGVOL-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.68
Compound (SMILES): CCCN(CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1)S(=O)(=O)CCCC(F)(F)F
InChIKey: BMNFTWGABWKVKN-VANUSSGQSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace endothelin ([125I]ET1) from endothelin A receptor derived from MMQ cells of rodent.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 618.65, ALogP 4.79, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): COC(=O)NC(C(=O)NN(CC1CCCCC1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)C
InChIKey: VUMKXPNJDITTGF-QZKHDZGUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vivo antiviral activity (IC50) against HIV-1 protease.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 717.87, ALogP 2.59, HBA 9, HBD 6, PSA 205.08, QED 0.11
Compound (SMILES): CC(C)(C)CCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: XBYWXUUTLMJGRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro affinity at human cloned 5-hydroxytryptamine 1A receptor by [3H]8-OH-DPAT displacement.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.52, ALogP 5.43, HBA 2, HBD 2, PSA 51.04, QED 0.57
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(F)cc2)c1
InChIKey: WIAFQNCILIQJRG-CSKARUKUSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.68
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(SC)cc2)c1
InChIKey: ISGVEFUTMFMHQY-PKNBQFBNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 465.78
Compound (SMILES): CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OC[Si](C)(C)c2ccc(OC)cc2)c1
InChIKey: KNOKSYOIPLWANP-PKNBQFBNSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: In vitro inhibitory activity against pig liver microsomal squalene epoxidase
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 449.71
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccco1
InChIKey: IYHBAPMFSNXVAJ-UKTHLTGXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme at 3`- processing stage of DNA integration
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.28, ALogP 2.43, HBA 5, HBD 1, PSA 83.11, QED 0.68