lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(F)c1
InChIKey: ONYNMSUZCIJSTA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 235.27, ALogP 1.01, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): NCc1ccc(S(N)(=O)=O)cc1
InChIKey: TYMRLRRVMHJFTF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 186.24, ALogP -0.21, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: LFIOFZKZCDMGFG-UHFFFAOYSA-N
Target: Carbonate dehydratase (SINGLE PROTEIN), Sulfurihydrogenibium sp. (strain YO3AOP1)
UniProt: B2V8E3
Assay: Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 206.65, ALogP 0.57, HBA 3, HBD 2, PSA 86.18, QED 0.66
Compound (SMILES): NNc1ccc(S(N)(=O)=O)cc1
InChIKey: NBJSNAGTUCWQRO-UHFFFAOYSA-N
Target: Carbonic anhydrase, alpha family (SINGLE PROTEIN), Thiomicrospira crunogena
UniProt: Q31FD6
Assay: Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by stopped flow CO2 hydrase assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 187.22, ALogP -0.38, HBA 4, HBD 3, PSA 98.21, QED 0.43
Compound (SMILES): Nc1ccc(S(N)(=O)=O)cc1
InChIKey: FDDDEECHVMSUSB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 172.21, ALogP -0.08, HBA 3, HBD 2, PSA 86.18, QED 0.58
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCCCOc2ccccc2)c1
InChIKey: JYQPPEYHIYLTBZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 381.48, ALogP 3.11, HBA 7, HBD 2, PSA 98.46, QED 0.68
Compound (SMILES): CC1CCCN=C1N
InChIKey: KWOSGUYHQQCIGP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCN=C(N)C1
InChIKey: GGDLOMFAKKVDPT-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against endothelial nitric oxide synthase (eNOS)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1CCC(N)=NC1
InChIKey: OQYPAQURYOEEGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: inhibition of human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 112.18, ALogP 0.77, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CCCCCCCC/C(=C/Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: XDAPMONGQKOOBA-QJOMJCCJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 643.66, ALogP 7.08, HBA 9, HBD 1, PSA 129.7, QED 0.13
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2ccccn2)c1
InChIKey: UKYBKKOFPSUPFF-MDWZMJQESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: In vitro concentration required for inhibition of tissue type plasminogen activator by plasminogen activator inhibitor-1 at concentration 25 um
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 339.35, ALogP 2.21, HBA 6, HBD 1, PSA 90.12, QED 0.74
Compound (SMILES): CCCCCCCC/C(=C\Cn1oc(=O)n(CC(=O)O)c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c1
InChIKey: XDAPMONGQKOOBA-HAVVHWLPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Concentration required to inhibit PTPase activity, recombinant Protein Tyrosine Phosphatase 1b as the enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 643.66, ALogP 7.08, HBA 9, HBD 1, PSA 129.7, QED 0.13
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2O)CC1
InChIKey: FKFNPTZCZKTCNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]granisetron from human 5-HT3AR expressed in HEK293 cells after 24 hrs by liquid scintillation counting
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 244.3, ALogP 1.09, HBA 5, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C(F)(F)F)c1
InChIKey: MMFKOLPHNNHIDJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 285.27, ALogP 1.89, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(Br)cc1
InChIKey: LLRTYNPSGQWCLZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition constant (Ki mut) against A16V+S108T Mutant DHFRs of Plasmodium falciparum
Measurement: Ki = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccccc1
InChIKey: VMVKLCXTXSSZSI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 217.28, ALogP 0.87, HBA 5, HBD 2, PSA 80, QED 0.73
Compound (SMILES): N=C(N)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WDZVGELJXXEGPV-YIXHJXPBSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Displacement of [125I]PIC from human imidazoline receptor 1 in human platelets analyzed under norepinephrine mask of alpha 2AR
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): C[C@@H](N)Cc1c2ccoc2cc2ccoc12.Cl
InChIKey: NEXBRZPFGXOCSI-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 0.79 nM (pChEMBL 9.100000381469727)
Descriptors: MW 215.25, ALogP 3.07, HBA 3, HBD 1, PSA 52.3, QED 0.71
Compound (SMILES): C[C@H](N)Cc1c2c(c(C(F)(F)F)c3c1OCC3)OCC2.Cl
InChIKey: DHIOYGIRMDZYNH-FJXQXJEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 287.28, ALogP 2.46, HBA 3, HBD 1, PSA 44.48, QED 0.91
Compound (SMILES): C[C@@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-DDWIOCJRSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
InChIKey: WIIZWVCIJKGZOK-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 323.13, ALogP 0.91, HBA 5, HBD 3, PSA 112.7, QED 0.41
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
InChIKey: IEDVJHCEMCRBQM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in NADPH oxidation using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition
Measurement: Ki = 45783.5 nM (pChEMBL 4.340000152587891)
Descriptors: MW 290.32, ALogP 1.26, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: SGTNSNPWRIOYBX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 454.61, ALogP 5.09, HBA 6, HBD 0, PSA 63.95, QED 0.42
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O
InChIKey: NCEXYHBECQHGNR-QZQOTICOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.4, ALogP 3.7, HBA 7, HBD 3, PSA 141.31, QED 0.54
Compound (SMILES): CC(=O)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: DOCQHCJQUGBQGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 259.31, ALogP 1.07, HBA 6, HBD 2, PSA 97.07, QED 0.78
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(I)c1
InChIKey: BBDVJFGPASAVDW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 343.17, ALogP 1.48, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Br)c1
InChIKey: KOOABGSEBLNWKJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.17, ALogP 1.63, HBA 5, HBD 2, PSA 80, QED 0.83
Compound (SMILES): CCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: VRXFDHXUFJMNEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 289.38, ALogP 2.05, HBA 6, HBD 2, PSA 89.23, QED 0.81
Compound (SMILES): C[C@H](N)Cc1c2c(cc3c1OCC3)OCC2.Cl
InChIKey: KEKIDFAUAVEEKV-QRPNPIFTSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity at cloned rat 5-hydroxytryptamine 2C receptor using [3H]DOI as radioligand
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 219.28, ALogP 1.45, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CCC(NC(=O)C(CS)C(C)c1ccccc1)C(=O)O
InChIKey: CJIDAJDLTKDLOL-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Mus musculus
UniProt: P09470
Assay: Inhibitory potency against angiotensin converting enzyme by displacement of [3H]trandolaprilate binding in mouse lung
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 295.4, ALogP 2.32, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1
InChIKey: QGJSNQWXCZEZBL-LZYBPNLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.33, ALogP 5.29, HBA 5, HBD 1, PSA 77.23, QED 0.48
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccccc2)cc1
InChIKey: HUTXUOTUXFTILM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): O=c1ccc2ccccc2o1
InChIKey: ZYGHJZDHTFUPRJ-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 146.14, ALogP 1.79, HBA 2, HBD 0, PSA 30.21, QED 0.53
Compound (SMILES): Nc1nc(N)c2ccccc2n1
InChIKey: XELRMPRLCPFTBH-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 142.58 nM (pChEMBL 6.849999904632568)
Descriptors: MW 160.18, ALogP 0.79, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2ccccc2)c1
InChIKey: NWKSIOXQSXRKQV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 323.4, ALogP 2.45, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): CNc1ncnc2c1ncn2Cc1ccccc1F
InChIKey: MZABAGHILOTTOD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Binding affinity to PDE3B (unknown origin) using [3H]cAMP as substrate assessed as inhibition constant incubated for 1 hrs by surface plasmon resonance assay
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 257.27, ALogP 2.06, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-RTWAWAEBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
InChIKey: METKIMKYRPQLGS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 266.34, ALogP 0.45, HBA 4, HBD 3, PSA 84.58, QED 0.64
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)O
InChIKey: BSYNRYMUTXBXSQ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 180.16, ALogP 1.31, HBA 3, HBD 1, PSA 63.6, QED 0.55
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: NJKVDHNCZXNKGW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 392.29, ALogP 3.76, HBA 6, HBD 2, PSA 89.23, QED 0.83
Compound (SMILES): CN(C)C(=O)c1cccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)c1
InChIKey: WJHBDAIAIDOONY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 428.92, ALogP 2.81, HBA 7, HBD 2, PSA 109.54, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(S(N)(=O)=O)c1
InChIKey: HLHOSDQNPZMKJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 296.36, ALogP -0.48, HBA 7, HBD 3, PSA 140.16, QED 0.68
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
InChIKey: ZEWQUBUPAILYHI-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
InChIKey: BGRJTUBHPOOWDU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of 0.1 nM of [125I]- (S)-N-(1-Ethyl-pyrrolidin-2-ylmethyl)-5-iodo-2-methoxy-benzamide binding in striatal homogenates of rat brain
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 341.43, ALogP 0.56, HBA 5, HBD 2, PSA 101.73, QED 0.79
Compound (SMILES): CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
InChIKey: MUMGGOZAMZWBJJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2nc(-c3ccc(C(F)(F)F)cc3)oc2-c2ccccc2)c1
InChIKey: XBMXYHRZRAJSKO-NBVRZTHBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 549.51, ALogP 6.15, HBA 7, HBD 1, PSA 103.26, QED 0.25
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: UTPYMBSUSZURCI-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 474.36, ALogP 4.85, HBA 5, HBD 1, PSA 77.23, QED 0.52
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(CC)CC
InChIKey: XBVYEKYLTSWRCK-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 352.4, ALogP 5.51, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-NOZJJQNGSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): Nc1ccc2nc(N)nc(N)c2c1
InChIKey: LJBWEZVYRBKOCI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Binding affinity to Leishmania major DHFR
Measurement: Kd = 83980 nM (pChEMBL 4.079999923706055)
Descriptors: MW 175.2, ALogP 0.38, HBA 5, HBD 3, PSA 103.84, QED 0.5
Compound (SMILES): CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChIKey: NWIUTZDMDHAVTP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Compound was tested for inhibition of [3H]dihydroalprenolol radioligand binding to Beta-2 adrenergic receptor in calf lung membranes.
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 307.43, ALogP 2.39, HBA 4, HBD 2, PSA 50.72, QED 0.62
Compound (SMILES): CCCC/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(Oc2cc(Cl)cc(Cl)c2)c1
InChIKey: ZXCVERXQQVVQAS-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.31, ALogP 5.5, HBA 5, HBD 1, PSA 77.23, QED 0.51
Compound (SMILES): O=C(O)c1ccccc1O
InChIKey: YGSDEFSMJLZEOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 9920 nM (pChEMBL 5)
Descriptors: MW 138.12, ALogP 1.09, HBA 2, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(O)c(C(=O)O)c2)ccc1O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-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 302.24, ALogP 2.91, HBA 6, HBD 4, PSA 139.78, QED 0.64
Compound (SMILES): CC(C)NCC(O)COc1cccc2ccccc12
InChIKey: AQHHHDLHHXJYJD-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Antagonist activity at beta1 adrenoceptor in guinea pig atrium assessed as inhibition of isoproterenol-induced response after 20 mins
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 259.35, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.84
Compound (SMILES): NC(=O)c1ccccc1
InChIKey: KXDAEFPNCMNJSK-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 121.14, ALogP 0.79, HBA 1, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
InChIKey: DURULFYMVIFBIR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Ability to block Beta-2 adrenergic receptor in guinea pig trachea preparation
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.34, ALogP 1.38, HBA 4, HBD 3, PSA 70.59, QED 0.7
Compound (SMILES): CC[C@H]1C[C@@H](C)Nc2cc3nc(O)cc(C(F)(F)F)c3cc21
InChIKey: URGLGYJDBXOZEI-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cells; no data
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.66, HBA 3, HBD 2, PSA 45.15, QED 0.81
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: WYAFMPZRSBYLJU-YSCZUZPKSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 2348.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O
InChIKey: GICIEWSZBYZVJP-DBUFIZNQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Effective agonist concentration to the human Orexin receptor type 2 was determined using the Xlfit program
Measurement: EC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 2363.74
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12
InChIKey: GSSOWCUOWLMMRJ-UHFFFAOYSA-N
Target: Lysozyme C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00697
Assay: Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.55
Compound (SMILES): CCCCc1oc2ccccc2c1COc1cccc(/C(C)=C/Cn2oc(=O)[nH]c2=O)c1
InChIKey: RRTCWSDHRZBKEL-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 434.49, ALogP 4.9, HBA 6, HBD 1, PSA 90.37, QED 0.4
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: FBOZXECLQNJBKD-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  40141 nM (pChEMBL 4.395999908447266)
Descriptors: MW 454.45, ALogP 0.27, HBA 10, HBD 5, PSA 210.54, QED 0.29
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: AXIUXECRTOGILY-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Evaluated for inhibition constant (Ki wt) against Wild-type dihydrofolate reductase of Plasmodium falciparum
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 251.72, ALogP 1.53, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC(C)(C)c1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HRDHEUBWDVJRHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition constant against binding of Escherichia coli dihydrofolate reductase
Measurement: Ki = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 273.38, ALogP 2.17, HBA 5, HBD 2, PSA 80, QED 0.82
Compound (SMILES): O=c1[nH]cnc2ccccc12
InChIKey: QMNUDYFKZYBWQX-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 146.15, ALogP 0.92, HBA 2, HBD 1, PSA 45.75, QED 0.6
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(I)cc1
InChIKey: JRPWIFUWNNYKIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 343.17, ALogP 1.48, HBA 5, HBD 2, PSA 80, QED 0.76
Compound (SMILES): COc1cc(O)ccc1-c1coc2cc(O)cc(O)c2c1=O
InChIKey: JNJLRXUXPJHPCK-UHFFFAOYSA-N
Target: Lysozyme C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00697
Assay: Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): CC(C)Nc1nc2ccccc2n2cnnc12
InChIKey: XFWPLYABTZBENI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards the adenosine A1 receptor in cerebral cortices of Sprague-Dawley male rats using [3H]CHA as radioligand.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 227.27, ALogP 2.1, HBA 5, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): CCC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LKQVCHAPWKBQIA-IINYFYTJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 338.37, ALogP 5.12, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): C/C(=C\Cn1oc(=O)[nH]c1=O)c1cccc(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: SXVQTFJOJPTOJT-LFYBBSHMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20417
Assay: Inhibition of PTPase activity using recombinant r-PTP1B as the enzyme and IR-triphosphopeptide as substrate
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 474.36, ALogP 4.85, HBA 5, HBD 1, PSA 77.23, QED 0.52
Compound (SMILES): Cc1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: CFMVTSSGFWTRML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 267.34, ALogP 2.94, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CCN(CC)c1nc2ccccc2n2cnnc12
InChIKey: KTRZFDUOUIVFLG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Cell signaling CRE-BLA (Fsk stim) - HEK293 CREB Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 662 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 241.3, ALogP 2.12, HBA 5, HBD 0, PSA 46.32, QED 0.7
Compound (SMILES): C[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-HTQZYQBOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CN(CCCl)CCCl
InChIKey: HAWPXGHAZFHHAD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 156.06, ALogP 1.4, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): C[C@](O)(CO)c1cc2c3c(ccc2o1)[C@@H]1COc2cc(O)ccc2[C@@H]1O3
InChIKey: JDKOSPKTKADBCU-GKCIPKSASA-N
Target: Lysozyme C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00697
Assay: Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.36, ALogP 2.95, HBA 6, HBD 3, PSA 92.29, QED 0.66
Compound (SMILES): FC(F)(F)c1nnc2c(NC3CCCC3)nc3ccccc3n12
InChIKey: GVZAERDMOPXBGE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor using [3H]N-cyclohexyladenosine in rat whole brain membranes.
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 321.31, ALogP 3.65, HBA 5, HBD 1, PSA 55.11, QED 0.78
Compound (SMILES): CC[C@@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-RKDXNWHRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: WDRIFNRAGUVDQZ-BDAKNGLRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SRBWJOFRJIEWKS-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 371.42, ALogP 0.16, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C(C)(C)C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: VAQNHYAKIUNIKM-CYBMUJFWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.44, ALogP 0.55, HBA 6, HBD 2, PSA 116.25, QED 0.58
Compound (SMILES): CC(C)[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LGNMYPWWRADFMJ-LBPRGKRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): Nc1nc(O)c2ncn(COCCOP(=O)(O)OP(=O)(O)O)c2n1
InChIKey: STXXGSWOWSSPRV-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of zinc chloride
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 385.17, ALogP -0.69, HBA 11, HBD 5, PSA 212.37, QED 0.28
Compound (SMILES): C[C@@H]1C[C@H](C)c2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: GQIQHMXROPJXOG-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 296.29, ALogP 4.27, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): C[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: PGOAGJVPXTWBGW-MRVPVSSYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2C[C@H]1C
InChIKey: PJYAGXNGZCEMKT-PRHODGIISA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 310.32, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.82
Compound (SMILES): CC[C@H]1Nc2cc3nc(O)cc(C(F)(F)F)c3cc2CC1(C)C
InChIKey: FXDBHLKOPNALNO-CQSZACIVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC[C@@H]2C(=O)NO)cc1
InChIKey: XDYZXHJJAIXYOR-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.51, ALogP 1.6, HBA 7, HBD 2, PSA 125.48, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H]3CCCN3C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: QPEZTCMCOIDQRV-SMDDNHRTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 383.43, ALogP -0.05, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@@H](C)[C@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-PZROIBLQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA dependent DNA polymerase activity of HIV1 recombinant reverse transcriptase p66/p51
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@H]3O
InChIKey: NIDRYBLTWYFCFV-SEDUGSJDSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
InChIKey: YZFWTZACSRHJQD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 333.45, ALogP 3.93, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: XMLSUKKPQHFSIY-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 310.32, ALogP 4.49, HBA 3, HBD 2, PSA 45.15, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(O)c1C2
InChIKey: NVPFAFOQUJRLJO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 259.27, ALogP 1.85, HBA 6, HBD 2, PSA 76.5, QED 0.73
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: GETQXLAMYOMSJS-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 433.49, ALogP 0.99, HBA 6, HBD 2, PSA 116.25, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: BSIZUMJRKYHEBR-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human MMP8 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CC(C)NCC(O)COc1ccc(COCC2CC2)cc1
InChIKey: UOKWVICUCYNXFO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Cardioselectivity for the beta-1 adrenergic receptor was determined against isoprenaline (antagonism) in isolated rat atria
Measurement: Kd = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 293.41, ALogP 2.35, HBA 4, HBD 2, PSA 50.72, QED 0.7
Compound (SMILES): CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)O[C@H](C)[C@@H](C)[C@@H]3O
InChIKey: NIDRYBLTWYFCFV-FMTVUPSXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against RNA-dependent DNA polymerase (RDDP) of HIV-1 RT Nucleic Acid polymerase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 370.45, ALogP 4.38, HBA 5, HBD 1, PSA 68.9, QED 0.79
Compound (SMILES): C[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: UYQZCLVPPPZKRZ-SSDOTTSWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 282.26, ALogP 3.71, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
InChIKey: KZNIFHPLKGYRTM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human estrogen receptor alpha(ERalpha)
Measurement: IC50 = 1253 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): O=c1c(-c2ccc(O)cc2O)coc2cc(O)ccc12
InChIKey: ZCTNPCRBEWXCGP-UHFFFAOYSA-N
Target: Lysozyme C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P00697
Assay: Inhibitory effect of compound on the release of lysozyme in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 = 26300 nM (pChEMBL 4.579999923706055)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: LCTXHPZYTFNYEN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against human progesterone receptor B (hPR-B) in co-transfected CV-1 cells.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): CC[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1CC
InChIKey: LOVUSVPDJMJWAS-TVQRCGJNSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 324.35, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.84
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: DRWHINQPSIPRHF-LLVKDONJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 343.36, ALogP -0.62, HBA 6, HBD 2, PSA 116.25, QED 0.56
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCCCP(=O)(O)CP(=O)(O)O)c2n1
InChIKey: BAKNGOFXXRQDGA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 407.3, ALogP 1.47, HBA 8, HBD 5, PSA 184.68, QED 0.29
Compound (SMILES): CC[C@@H]1CCc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: ULQSKZMHFWEHRP-SECBINFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.29, ALogP 4.1, HBA 3, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): CCOP(=O)(O)CP(=O)(O)CCCCCn1cnc2c(O)nc(N)nc21
InChIKey: CTHCOJNRGRQDBZ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of human erythrocyte purine nucleoside phosphorylase (PNPase) in the presence of ethylenediaminetetraacetic acid (Na2 EDTA)
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.3, ALogP 1.73, HBA 9, HBD 4, PSA 173.68, QED 0.34
Compound (SMILES): C[C@H]1Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N[C@@H]1C
InChIKey: GMHVQYLEZZOIBO-JGVFFNPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) expressed in CV-1 cell lines
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 296.29, ALogP 3.95, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): O=[N+]([O-])c1oc2ccc3ccccc3c2c1CCO
InChIKey: DMTZMRKTFPMXSU-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 257.24, ALogP 3.03, HBA 4, HBD 1, PSA 76.51, QED 0.58
Compound (SMILES): CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: LWUBIGVGNBJAAJ-ACRUOGEOSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonistic activity was determined by measuring the ability to induce superoxide production(as measured by reduction of cytochrome C) using human neutrophils
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 508.69, ALogP 2.55, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: JGSARLDLIJGVTE-MBNYWOFBSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.4, ALogP 0.86, HBA 4, HBD 2, PSA 86.71, QED 0.8
Compound (SMILES): N[C@@H]1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12
InChIKey: WVPSKSLAZQPAKQ-CDMJZVDBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 49412 nM (pChEMBL 4.309999942779541)
Descriptors: MW 416.36, ALogP 1.89, HBA 6, HBD 2, PSA 101.45, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(Cc3ccccc3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: SUSMVCKSLVPRCL-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 419.46, ALogP 0.95, HBA 6, HBD 2, PSA 116.25, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N2CN(C3CCCCC3)C(=O)C[C@@H]2C(=O)NO)cc1
InChIKey: RCXJWFMVFQBLSC-MRXNPFEDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human Matrix metalloprotease-2
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 411.48, ALogP 1.08, HBA 6, HBD 2, PSA 116.25, QED 0.55