lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(Cl)ccc21
InChIKey: NXORHDRQGQSENT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 300.75, ALogP 3.02, HBA 4, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccco3)nc21
InChIKey: KNXBMZUHMRSYTM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.35, ALogP 3.48, HBA 5, HBD 0, PSA 62.47, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(O)c3)nc21
InChIKey: IKZVNDBXJCSUFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(Cc2cccc(CN3CCC(C(=O)OC)(c4ccccc4)CC3)c2)C1c1ccc(F)c(F)c1
InChIKey: BVILLZIQPZNAQJ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 601.69, ALogP 6.09, HBA 7, HBD 0, PSA 71.44, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3[N+](=O)[O-])CC1)C2
InChIKey: MJYITRIIINQALM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 3 mins by Ellman's method
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 424.5, ALogP 4.27, HBA 6, HBD 0, PSA 81.91, QED 0.49
Compound (SMILES): CCCCC#CCSc1ccccc1OC(=O)CC
InChIKey: RRIWACYIRSGDAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CCCCCC#CCSc1ccccc1OC(C)=O
InChIKey: RBVSCZVYIOGURA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.25
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(-c3cc[nH]c3)ccc21
InChIKey: GISQDTWWOXOIKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 331.38, ALogP 3.36, HBA 4, HBD 1, PSA 65.12, QED 0.78
Compound (SMILES): CNCCCCCCN(C)Cc1ccc(C(=O)N(C)CCCCCCN(C)c2nc(N)c3cc(OC)c(OC)cc3n2)cc1
InChIKey: DEJRQWNKBLUKLC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 607.84, ALogP 5.21, HBA 9, HBD 2, PSA 109.08, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KTEOADIHRLJFPR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.8, ALogP 4.29, HBA 2, HBD 0, PSA 32.67, QED 0.81
Compound (SMILES): O=C(c1ccccc1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: KGTJBKFUKPESIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1cccc(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: GRJNABPGYLAGPR-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 333.22, ALogP 4.63, HBA 2, HBD 0, PSA 32.67, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(OC)c3)nc21
InChIKey: BJAUUCPOEAUGFQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)o3)nc(N)c2cc1OC
InChIKey: JKIFRDSLFUNBDL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.63, ALogP 3.65, HBA 9, HBD 1, PSA 110.19, QED 0.35
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C/C(N)=O)nc21
InChIKey: LPBPIIFMCWSBRD-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 323.36, ALogP 1.72, HBA 5, HBD 1, PSA 92.42, QED 0.87
Compound (SMILES): CCC1=C(C(N)=O)C(c2ccc(F)cc2F)N(C(=O)N2CCC(N3CCC(C(=O)OC)(c4ccccc4)CC3)CC2)C(=O)N1
InChIKey: KKSBBZJXYCLTSE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: In vitro binding affinity against Alpha-1B adrenergic receptor of human liver microsomes.
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 609.67, ALogP 3.97, HBA 6, HBD 2, PSA 125.28, QED 0.48
Compound (SMILES): COC(=O)C1=C(C)N=C(C)N(CCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
InChIKey: XQPITIPYGHBCQW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against Alpha-1B adrenergic receptor (recombinant human receptor) using [3H]prazosin.
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 553.65, ALogP 5.17, HBA 7, HBD 0, PSA 71.44, QED 0.32
Compound (SMILES): CCCCCCCOc1ccccc1OC(C)=O
InChIKey: WJQDWXVDZZXKEO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 250.34, ALogP 3.96, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): CC#CCSc1ccccc1OC(C)=O
InChIKey: IQRFDMXVSVKPHV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 220.29, ALogP 2.73, HBA 3, HBD 0, PSA 26.3, QED 0.34
Compound (SMILES): CCCCC#CC(C)Sc1ccccc1OC(C)=O
InChIKey: AGMWTTAFEAXDFC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 276.4, ALogP 4.29, HBA 3, HBD 0, PSA 26.3, QED 0.26
Compound (SMILES): CN1C(=O)c2cccnc2N(C2CC2)c2nc(Br)ccc21
InChIKey: OSCVHOFAXPMNHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 345.2, ALogP 3.13, HBA 4, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CCCCSc1ccccc1OC(C)=O
InChIKey: VEAHJCVQAWKJGU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 224.32, ALogP 3.5, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CN(C)CC1C2CCC(CC2)C1c1ccc(Cl)c(Cl)c1
InChIKey: JOQQHMGSIKNGAF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Selectivity for the norepinephrine transporter using [3H]nisoxetine binding assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.28, ALogP 5.07, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1c(C)c(-n2cccc2)c(C)c(C)c1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: ODRLNFBWPJLHHF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 401.52, ALogP 4.13, HBA 7, HBD 3, PSA 107.67, QED 0.47
Compound (SMILES): COc1cc(-n2cccc2)c(OC)cc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: MEMOEPDTNVWCFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 405.46, ALogP 2.92, HBA 9, HBD 3, PSA 126.13, QED 0.45
Compound (SMILES): C#Cc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: NUPNETPGMWUZFL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 278.31, ALogP 2.21, HBA 4, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(/C=C/C(=O)OC)nc21
InChIKey: RXPJAHIBFMUCKQ-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.37, ALogP 2.41, HBA 6, HBD 0, PSA 75.63, QED 0.63
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C(C)(C)C)nc21
InChIKey: MKTCEDOGXISEOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.4, ALogP 3.81, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): C#CCSc1ccccc1OC(C)=O
InChIKey: YTBLECXKSMVWCS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 206.27, ALogP 2.34, HBA 3, HBD 0, PSA 26.3, QED 0.33
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C=O)cc(-c3cccc(OC)c3)nc21
InChIKey: VUNUSYZETCBSHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 374.4, ALogP 3.69, HBA 6, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3ccc(Cl)cc32)CC1
InChIKey: IXWMONQJSSRIPH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.95, ALogP 4.76, HBA 3, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): CCNC(=O)OCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1
InChIKey: RWJOMNAWFJRJBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 Reverse transcriptase using poly-(ra)-oligo(dt) as the template primer.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 568.45, ALogP 5.93, HBA 8, HBD 1, PSA 109.39, QED 0.19
Compound (SMILES): COc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: VZENNTIMTHUAKA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.35, ALogP 3.34, HBA 3, HBD 0, PSA 41.9, QED 0.87
Compound (SMILES): Cc1ccc(C(=O)N2CCCC(c3ccccc3)=N2)cc1
InChIKey: LBVZDXOTAWYART-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 278.36, ALogP 3.64, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCCC(c2ccccc2)=N1
InChIKey: KQRKOTJZLVLZJI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 298.77, ALogP 3.98, HBA 2, HBD 0, PSA 32.67, QED 0.83
Compound (SMILES): Cc1cccc2c1c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCNC2=O)CC1
InChIKey: UFCWWRYYWMLFPE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccn[nH]3)nc21
InChIKey: CQFOLJUUEGTZPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ncc[nH]3)nc21
InChIKey: GTVNETJGGDDHJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): COc1ccc2c(ccn2Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: BNMADWNUQHXTNU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate Reductase of Rat Liver.
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 334.38, ALogP 2.51, HBA 7, HBD 2, PSA 104.87, QED 0.6
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CCl)o3)nc(N)c2cc1OC
InChIKey: PFKANRGJRNXBLW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 490, ALogP 4.33, HBA 8, HBD 1, PSA 106.95, QED 0.3
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCC#N
InChIKey: JIITYQYRCZVJHH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 249.33, ALogP 3.4, HBA 4, HBD 0, PSA 50.09, QED 0.34
Compound (SMILES): CC(=O)Oc1ccccc1SCCCCC(=O)O
InChIKey: LHKCNUYFTLSPGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 268.33, ALogP 2.96, HBA 4, HBD 1, PSA 63.6, QED 0.36
Compound (SMILES): CCCCCCSc1ccccc1OC(C)=O
InChIKey: IIONGZARVQOSAZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibitory concentration in DMSO with purified ovine Prostaglandin G/H synthase 1 (COX-1).
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.38, ALogP 4.28, HBA 3, HBD 0, PSA 26.3, QED 0.31
Compound (SMILES): C1=C(c2ccoc2)C2CCN1CC2
InChIKey: WCFNSNXDLBZFFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 175.23, ALogP 2.35, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): COc1ccccc1C1(O)CN2CCC1CC2
InChIKey: BDNLTWLFUUNXAT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 233.31, ALogP 1.61, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN(C)C)c3)nc(N)c2cc1OC
InChIKey: JSMDVVKGKQQXSH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN(C)C)cc3)nc(N)c2cc1OC
InChIKey: YOZQWOACJYQHRK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 508.67, ALogP 4.06, HBA 8, HBD 1, PSA 97.05, QED 0.35
Compound (SMILES): CCc1cc(C)c2c(n1)N(CC)c1ncccc1C(=O)N2
InChIKey: DUDOPGVSTUICEO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 282.35, ALogP 3.07, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cnc[nH]3)nc21
InChIKey: JPFVXRPCXMSPKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 320.36, ALogP 2.61, HBA 5, HBD 1, PSA 78.01, QED 0.79
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CCl)nc(N)c2cc1OC
InChIKey: FPMVZQFETOYUKV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 500.04, ALogP 4.74, HBA 7, HBD 1, PSA 93.81, QED 0.28
Compound (SMILES): OC1(c2csc3ccccc23)CN2CCC1CC2
InChIKey: RMBLJEWEJPRIKX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 259.37, ALogP 2.81, HBA 3, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3s2)CN2CCC1CC2
InChIKey: MNNMIAWYEPVZPY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 260.36, ALogP 2.21, HBA 4, HBD 1, PSA 36.36, QED 0.85
Compound (SMILES): OC1(c2nc3ccccc3o2)CN2CCC1CC2
InChIKey: PHIWWVQJDXZJTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 244.29, ALogP 1.74, HBA 4, HBD 1, PSA 49.5, QED 0.83
Compound (SMILES): OC1(c2cccnc2)CN2CCC1CC2
InChIKey: APILBXBLRXLWNS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): OC1(c2ccccn2)CN2CCC1CC2
InChIKey: FHOSTDOWRPDWLG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.27, ALogP 0.99, HBA 3, HBD 1, PSA 36.36, QED 0.74
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN4CCSC4)c3)nc(N)c2cc1OC
InChIKey: VCMNAOAODHZBHW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccccn3)nc21
InChIKey: OPZYOXDFGXITFX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.38, ALogP 3.29, HBA 5, HBD 0, PSA 62.22, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(C)nc21
InChIKey: UDDMNBYVRLYNKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.32, ALogP 2.82, HBA 4, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(N)cc3)nc21
InChIKey: GKIQGOMXKXQVSO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(O)cc3)nc21
InChIKey: AYCCBDPQSLELEH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 346.39, ALogP 3.6, HBA 5, HBD 1, PSA 69.56, QED 0.77
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3ccc(OC)cc3)nc21
InChIKey: CQASHNCGZRXAQT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 360.42, ALogP 3.9, HBA 5, HBD 0, PSA 58.56, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCNC(=O)N(C)C)CC1
InChIKey: BYYHVUKATBOAAS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.55, ALogP 4.66, HBA 3, HBD 1, PSA 40.51, QED 0.65
Compound (SMILES): O=C(CCCCNC(=O)OCc1ccccc1)OCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: YPSXMLHFZYLLMR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity was measured against thrombin.
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 446.48, ALogP 2.43, HBA 7, HBD 1, PSA 119.08, QED 0.46
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCCC(c2ccc(Cl)cc2)=N1
InChIKey: AXGUMIPANVDHSE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human progesterone receptor
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.66, ALogP 5.29, HBA 2, HBD 0, PSA 32.67, QED 0.71
Compound (SMILES): C1=C(c2ccc[se]2)C2CCN1CC2
InChIKey: CSFZKHHTENQXJK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 238.19
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccc2)c(OC)c1
InChIKey: WIVAGKMXNMVMFC-PKNBQFBNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.31, ALogP 3.6, HBA 3, HBD 0, PSA 35.53, QED 0.61
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(-c3cccc(N)c3)nc21
InChIKey: KWWWAPRSFOPABI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 345.41, ALogP 3.47, HBA 5, HBD 1, PSA 75.35, QED 0.72
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)c(C)n2C1CCN(C)CC1
InChIKey: JHXVZNYMJMMPEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.45, ALogP 5.33, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): COc1ccc([C@H]2CCN3C(=O)NC[C@H]23)cc1OC1CCCC1
InChIKey: CXPNXCHISHWKQD-HUUCEWRRSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 using FAM-cAMP as substrate incubated for 20 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 316.4, ALogP 2.9, HBA 3, HBD 1, PSA 50.8, QED 0.93
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(C(F)(F)F)ccc32)CC1
InChIKey: PNJBDZLOVISXIH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 474.5, ALogP 5.13, HBA 3, HBD 1, PSA 40.51, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)c(-c1ccc(F)cc1)cn2C1CCN(CCN2CCNC2=O)CC1
InChIKey: LZSPHUKWGNMGSE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 420.53, ALogP 4.42, HBA 3, HBD 1, PSA 40.51, QED 0.66
Compound (SMILES): O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIKey: NPMRTXFAPRHTBW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Displacement of [3H]prazosin from Alpha-1 adrenergic receptor in whole rat brain membranes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 440.95, ALogP 4.76, HBA 3, HBD 1, PSA 40.51, QED 0.62
Compound (SMILES): C[N+]12CCC(CC1)C(C1Cc3ccccc3O1)C2
InChIKey: NVLQLYXINYEGFX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 244.36, ALogP 2.48, HBA 1, HBD 0, PSA 9.23, QED 0.69
Compound (SMILES): C/C(=C\COP(=O)(O)OP(=O)(O)O)CO
InChIKey: MDSIZRKJVDMQOQ-GORDUTHDSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Activation of BTN3A1 in human Vgamma9Vdelta2 T cells assessed as induction of T effector cells mediated K562 cell lysis preincubated with K562 cells for 2 hrs followed by T effector cell addition measured after 4 hrs
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 262.09, ALogP 0.15, HBA 5, HBD 4, PSA 133.52, QED 0.39
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3cccc(CN)c3)nc(N)c2cc1OC
InChIKey: NKJBCMUSAUNZIV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 2.455 nM (pChEMBL 8.609999656677246)
Descriptors: MW 480.61, ALogP 3.46, HBA 8, HBD 2, PSA 119.83, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CC=C4C=C([PH](=O)O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: KJKOZLCYQNBBEX-KWJNIKROSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.55, ALogP 5.44, HBA 2, HBD 2, PSA 66.4, QED 0.59
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1
InChIKey: VOFUROIFQGPCGE-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.29, HBA 4, HBD 0, PSA 46.34, QED 0.42
Compound (SMILES): C[N+]12CCC(CC1)C(c1cc3ccccc3o1)C2
InChIKey: PLVZRMUCFCYUKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 242.34, ALogP 3.39, HBA 1, HBD 0, PSA 13.14, QED 0.7
Compound (SMILES): C[N+]12C=C(c3cc4ccccc4o3)C(CC1)CC2
InChIKey: BJUQLFXRXSMDCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 240.33, ALogP 3.64, HBA 1, HBD 0, PSA 13.14, QED 0.69
Compound (SMILES): C[N+]12CCC(CC1)C(O)(c1cc3ccccc3o1)C2
InChIKey: IJBJMRWHZVNETN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity for muscarinic acetylcholine receptor M2 by measuring displacement of [3H]QNB from guinea pig heart
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 258.34, ALogP 2.49, HBA 2, HBD 1, PSA 33.37, QED 0.8
Compound (SMILES): Nc1ccc(OCc2ccnc3c2NC(=O)c2cccnc2N3C2CC2)cc1
InChIKey: HMFISEFPXWCELJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for inhibition of Y181C HIV type I reverse transcriptase.
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 373.42, ALogP 3.5, HBA 6, HBD 2, PSA 93.37, QED 0.68
Compound (SMILES): CC(C)(C)Oc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XTCVYOHPHOELRF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 416.47, ALogP 4.69, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: KRKNYBCHXYNGOX-UHFFFAOYSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Streptomyces coelicolor (strain ATCC BAA-471 / A3(2) / M145)
UniProt: P15474
Assay: Binding affinity for Streptomyces coelicolor DHQase 2
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 192.12, ALogP -1.25, HBA 4, HBD 4, PSA 132.13, QED 0.43
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccc(CN4CCSC4)cc3)nc(N)c2cc1OC
InChIKey: YFEUUISKXLCYAK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 552.75, ALogP 4.5, HBA 9, HBD 1, PSA 97.05, QED 0.31
Compound (SMILES): CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIKey: DACUJXBUANTBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Kd value against HIV-1 integrase; Range 4-15 uM
Measurement: Kd < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 361.35, ALogP 1, HBA 6, HBD 4, PSA 158.07, QED 0.59
Compound (SMILES): Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1
InChIKey: MLPWLRUWQJVULT-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 233.2, ALogP -0.08, HBA 5, HBD 4, PSA 137.92, QED 0.32
Compound (SMILES): COc1cc2nc(N(C)CCCCCCN(C)C(=O)c3ccccc3CNCCCCCCN)nc(N)c2cc1OC
InChIKey: MGVLNZLBZKMKDD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonism of phenylephrine stimulated contraction of the rat isolated spleen.
Measurement: Kd = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 579.79, ALogP 4.61, HBA 9, HBD 3, PSA 131.86, QED 0.17
Compound (SMILES): C/C=C/Nc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: OUQGZOMCHGAJJF-ONNFQVAWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 309.37, ALogP 3.17, HBA 5, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): CCNc1ccc2c(n1)N(CC)c1ncccc1C(=O)N2C
InChIKey: DPXBRUSUWOSCSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 297.36, ALogP 2.66, HBA 5, HBD 1, PSA 61.36, QED 0.94
Compound (SMILES): CC(C)(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: WJRLJVDPLVBBIG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.48, ALogP 4.55, HBA 5, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CCSc1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: BQCBLVQBDDUESJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.48, ALogP 4.63, HBA 5, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): CC(C)COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: YZEZCHQEXAVVGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.48, ALogP 4.41, HBA 5, HBD 0, PSA 73.58, QED 0.61
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCCO)nc21
InChIKey: SGXFRGLRYZSEDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 327.39, ALogP 2.3, HBA 6, HBD 3, PSA 90.38, QED 0.73
Compound (SMILES): CCN1c2ncccc2C(=O)Nc2c(C)cc(NCCO)nc21
InChIKey: NLDQVMDBRMGUMI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 313.36, ALogP 1.91, HBA 6, HBD 3, PSA 90.38, QED 0.8
Compound (SMILES): C[C@]12CCC([PH](=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: UAUZBNZBYMGCIQ-HNNXBMFYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.72, ALogP 4.22, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(NC)nc21
InChIKey: BWCZNIUFCCTZBR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 283.34, ALogP 2.27, HBA 5, HBD 1, PSA 61.36, QED 0.92
Compound (SMILES): O=C(O)c1ccc2c(c1)CCc1ccccc1-2
InChIKey: KDKMJRJRONOCSH-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of type-2 human steroid 5-alpha-reductase.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 3.15, HBA 1, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O
InChIKey: ICSUPTZKVJGDQG-XDQVBPFNSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of Histone deacetylase 4 in mammalian cells.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 425.49, ALogP -1.06, HBA 6, HBD 5, PSA 156.94, QED 0.21
Compound (SMILES): CCN1c2ncccc2C(=O)N(C)c2ccc(N)nc21
InChIKey: FKILDBZQNRAKED-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 Y181C Reverse transcriptase (RT)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 269.31, ALogP 1.81, HBA 5, HBD 1, PSA 75.35, QED 0.85
Compound (SMILES): CCCSc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: RYDCKTDRWUDOFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Bos taurus
UniProt: O62698
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 4.88, HBA 5, HBD 0, PSA 64.35, QED 0.55
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: XMSLNRUNVUAOJS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-SCH- 58261 from human adenosine A2A receptor expressed in CHO cells; range 1024-1396
Measurement: Ki = 1195 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.81, ALogP 3.57, HBA 8, HBD 2, PSA 115.17, QED 0.47
Compound (SMILES): Cn1cc2c(nc(N)n3nc(-c4ccco4)nc23)n1
InChIKey: PKVBGKUACUZPER-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 81-101
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 255.24, ALogP 0.85, HBA 8, HBD 1, PSA 100.06, QED 0.54
Compound (SMILES): Cc1c(C)c(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCC(C)CC2)c(C)c2c1OC(C)(C)CC2
InChIKey: JTXVBGNJVYUFNK-VWLOTQADSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 79983.43 nM (pChEMBL 4.099999904632568)
Descriptors: MW 554.76, ALogP 4.15, HBA 5, HBD 3, PSA 125.58, QED 0.35
Compound (SMILES): COC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: XITXJWXDVLVJHN-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 523.62, ALogP 1.92, HBA 6, HBD 3, PSA 145.89, QED 0.32
Compound (SMILES): CNC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: TYMQNVQSZHECHF-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 76032.63 nM (pChEMBL 4.119999885559082)
Descriptors: MW 521.64, ALogP 2, HBA 5, HBD 4, PSA 145.45, QED 0.26
Compound (SMILES): COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: ZSBUPDFCHJYDDP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 611.7, ALogP 5.29, HBA 7, HBD 2, PSA 134.12, QED 0.15
Compound (SMILES): CCC1=C(C(=O)OC)C(c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
InChIKey: UJAZDXIAIGDQSX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: In vitro binding affinity against Alpha-1D adrenergic receptor of human liver microsomes.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 607.66, ALogP 3.8, HBA 9, HBD 2, PSA 160.42, QED 0.18
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)c1
InChIKey: LJPUJNBCWHTDLT-JDXGNMNLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 597.74, ALogP 3.57, HBA 5, HBD 4, PSA 145.45, QED 0.16
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: JJLGQWCKMHPBEB-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)c1
InChIKey: VIQGIWIWABCQHU-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 26001.6 nM (pChEMBL 4.579999923706055)
Descriptors: MW 478.62, ALogP 3.42, HBA 4, HBD 3, PSA 116.35, QED 0.36
Compound (SMILES): COC(=O)C1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1
InChIKey: HPELWHQWTSQFOC-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 598.81, ALogP 4.64, HBA 6, HBD 3, PSA 142.65, QED 0.2
Compound (SMILES): Oc1cccc(C(c2ccccc2)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: HZZCYHBEEHSRRI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for electrically induced smooth muscle contractions from guinea pig ileum expressed in mu opioid receptors
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.49, ALogP 4.3, HBA 3, HBD 1, PSA 26.71, QED 0.74
Compound (SMILES): COC(=O)[C@H]1CCCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)C1
InChIKey: KKNAAPVJEPGURT-UPVQGACJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 17988.71 nM (pChEMBL 4.75)
Descriptors: MW 522.63, ALogP 2.43, HBA 6, HBD 3, PSA 142.65, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCC[C@H](C)N1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: ONXYHSNJRFTIRY-RIEVBORMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards Coagulation factor Xa
Measurement: Ki = 3198.9 nM (pChEMBL 5.5)
Descriptors: MW 536.65, ALogP 2.96, HBA 6, HBD 3, PSA 142.65, QED 0.23
Compound (SMILES): O=c1oc2cc(OCc3ccccc3)ccc2c2c1CCCC2
InChIKey: RMBDGDFCQUTEBF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 306.36, ALogP 4.25, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: KLNHCORKYXXGEP-JWEFNPAHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 666.9, ALogP 4.55, HBA 6, HBD 5, PSA 140.23, QED 0.19
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCN(C)CC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: WHESDQYRTIPYOT-BTMBRXEJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of partially purified human renin at pH 6.0.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 679.95, ALogP 4.46, HBA 6, HBD 5, PSA 134.24, QED 0.19