lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease V32I/I47A mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): O=C(OCc1cc2c(cc1Cl)OCO2)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: HLZHNRNWOPIWCL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of human V1A vasopressin receptor
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 429.86, ALogP 4.1, HBA 7, HBD 1, PSA 86.05, QED 0.67
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonism of human S1P-5 receptor expressed in CHO cells, 90-120 min in pH 7.4 using [35S]GTP-gamma-S as radioligand
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using Luciferin-IPA as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: Serotonin 4 (5-HT4) receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q6Q253
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 3154.8 nM (pChEMBL 5.5)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]N-methylscopolamine chloride from human cloned muscarinic M4 receptor expressed in CHOK1 cells
Measurement: Ki = 11.48 nM (pChEMBL 7.940000057220459)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: 26S proteasome (PROTEIN COMPLEX), Homo sapiens
UniProt: P60896
Assay: Inhibition of chymotrypsin-like enzyme activity of purified human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate by fluorescence method
Measurement: IC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A 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 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-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 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR kinase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10I/I15V/E35D/N37S/R41K/I62V/L63P/A71V/G73S/L90M mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P2 receptor expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 4F12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCS2
Assay: Inhibition of human recombinant CYP4F12 using Luciferin ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 155.3 nM (pChEMBL 6.809999942779541)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity towards human DRD5 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 6 receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-16 (SINGLE PROTEIN), Homo sapiens
UniProt: P51512
Assay: Inhibition of MMP16
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M2 in isolated guinea pig left atrium
Measurement: Kd = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Beta-carbonic anhydrase 1 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WPJ7
Assay: Inhibition of Mycobacterium tuberculosis beta-carbonic anhydrase Rv1284 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT kinase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10I/L24I/L33F/M46L/I54V/L63P/A71V/V82A/I84V mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Displacement of [33P]sphingosine 1 phosphate from human S1P5 receptor expressed in CHO cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): CCCCc1ccc(/N=C/NO)c(C)c1
InChIKey: LYNOGBKNFIHKLE-UHFFFAOYSA-N
Target: Cytochrome P450 4F11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBI6
Assay: Inhibition of human recombinant CYP4F11 using Luciferin ME EGE as substrate incubated for 30 mins in presence of NADPH by luminescence based assay
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 206.29, ALogP 2.98, HBA 2, HBD 2, PSA 44.62, QED 0.44
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): COc1ccccc1N1CCC(CNCC2COc3ccc(Cl)cc3O2)CC1
InChIKey: QHLRKDSRGUZHSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: The compound was tested for binding affinity against 5-hydroxytryptamine 7 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 402.92, ALogP 3.99, HBA 5, HBD 1, PSA 42.96, QED 0.79
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for rat cortex Muscarinic acetylcholine receptor M1
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR 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 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 recombinant protease L10F/L19I/K20R/L33F/E35D/M36I/R41K/F53L/I54V/L63P/H69K/A71V/T74P/I84V/L89M/L90M/I93L mutant expressed in Escherichia coli by spectrophotometric assay
Measurement: Ki = 0.054 nM (pChEMBL 10.270000457763672)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Activity at human S1P1 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Inhibition of [3H]NMS binding to rat heart Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.302 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase-1 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-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 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Protein tyrosine kinase Lyn
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 subtype C protease expressed in Escherichia coli BL21 assessed as hydrolysis of substrate using chromogenic substrate Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 by spectrophotometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Activity at human S1P3 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards human TACR2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP8
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CN(CCCCCCCCN(C)CCCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CCCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: YUJOQEAGGUIMED-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]NMS binding to rat submaxillary gland Muscarinic acetylcholine receptor M3
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 1124.4
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Mus musculus
UniProt: P28063
Assay: Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15 mins followed by substrate addition measured after 2 hrs by fluorescence-based assay
Measurement: IC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): Nc1ccc(-c2nc3ccccc3[nH]2)cc1
InChIKey: VQFBXSRZSUJGOF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.61
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-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 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET kinase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic hexapeptide substrate (2-aminobenzoyl)Thr-Ile-Nle-(p-nitro)Phe-Gln-Arg by fluorimeter
Measurement: Ki = 0.0479 nM (pChEMBL 10.319999694824219)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Activity at human S1P4 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-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 = 4978.2 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIKey: RWKJBOMUESGCBO-REUBFRLUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 705.73, ALogP 2.8, HBA 8, HBD 5, PSA 175.4, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human CA3 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of Mitogen-activated protein kinase p38 alpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 subtype C protease Q7K mutant expressed in Escherichia coli BL21 (DE3) pLysS using Lys-Ala-Arg-Val-Nle-p-nitro-Phe-Glu-Ala-Nle-NH2 as substrate by spectrophotometry
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Activity at human S1P5 receptor expressed in HEK293T cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of ATG4B (unknown origin) using LC3B-GST as substrate preincubated for 24 hrs followed by substrate addition measured after 3 mins by SDS-PAGE method
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): S=C(Nc1ccccc1)c1ccccn1
InChIKey: HOMILEBHBIPJEZ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 214.29, ALogP 2.87, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of 33-P-S1P from from human S1P receptor expressed in CHO cell membranes after 50 mins by scintillation counting
Measurement: IC50 = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: Inhibition of recombinant ATG4B (unknown origin) using pim-FG-PABA-AMC as substrate by fluoroscence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA5A by stopped-flow CO2 hydrase assay
Measurement: Ki = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl
InChIKey: WOFMFGQZHJDGCX-ZULDAHANSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 521.44, ALogP 4.87, HBA 6, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-XGXHKTLJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CC2)n[nH]1
InChIKey: RIGZCVNCFXYBEG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of PDK1 kinase activity
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.35, ALogP 3.62, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
InChIKey: AXRYRYVKAWYZBR-GASGPIRDSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of human liver OATP2B1 expressed in HEK293 Flp-In cells assessed as reduction in [3H]E3S uptake incubated for 5 mins by scintillation counting
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 704.87, ALogP 4.21, HBA 9, HBD 5, PSA 171.22, QED 0.15
Compound (SMILES): CCCCCCCCc1ccc(CCC(N)(CO)COP(=O)(O)O)cc1
InChIKey: LRFKWQGGENFBFO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells co-expressing GFP assessed as cellular internalization after 45 mins by Hoechst assay
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 387.46, ALogP 3.32, HBA 4, HBD 4, PSA 113.01, QED 0.29
Compound (SMILES): S=C(Nc1ccccn1)c1ccccn1
InChIKey: UGWOJXZJIZUKDP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Antagonists of the Neuropeptide S Receptor: Calcium Signal Transduction, SAR for Probe. (Class of assay: confirmatory) [Related pubchem assays: 1493, 1492, 1461, 1489, 1491, 1464 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 215.28, ALogP 2.26, HBA 3, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-RDJZCZTQSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human CA5B by stopped-flow CO2 hydrase assay
Measurement: Ki = 6830 nM (pChEMBL 5.170000076293945)
Descriptors: MW 384.25
Compound (SMILES): CC(N/C(=N\C#N)Nc1ccncc1)C(C)(C)C
InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 245.33, ALogP 2.35, HBA 3, HBD 2, PSA 73.1, QED 0.48