lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccc(O/N=C2\OC(CO)C(O)C(O)C2O)c([N+](=O)[O-])c1
InChIKey: CGLPLISQPBTAKX-SEYXRHQNSA-N
Target: Beta-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: O00462
Assay: The compound was tested for its inhibitory activity against beta-mannosidase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 359.25, ALogP -1.33, HBA 11, HBD 4, PSA 198.02, QED 0.36
Compound (SMILES): O=C(O)C1CCC(NC(=O)C2(CS)CCc3ccccc3C2)CC1
InChIKey: OXEYHOKDQONWDG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 347.48, ALogP 2.85, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CC(N)=O)C1)C(C)(C)O2
InChIKey: WGBUMONGBSKHGZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 466.6, ALogP 5.08, HBA 4, HBD 1, PSA 64.79, QED 0.59
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(C(C)C)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: DHXRTGCTWBJWLL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 472.54, ALogP 6.35, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): Cc1nc(C#Cc2ccccc2)cs1
InChIKey: NZHWBWVBWDOSJY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 199.28, ALogP 2.85, HBA 2, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): C(#Cc1cscn1)c1ccccc1
InChIKey: RESHTYCQJVKIMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 185.25, ALogP 2.54, HBA 2, HBD 0, PSA 12.89, QED 0.57
Compound (SMILES): CN1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: VDEOJAQFLHVZHV-KBPBESRZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 365.46, ALogP 0.57, HBA 5, HBD 3, PSA 89.95, QED 0.64
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3ccccc3s1)C(=O)c1ccc(F)cc12
InChIKey: IJVJNSXFQMPOLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.4, ALogP 1.9, HBA 6, HBD 1, PSA 96.44, QED 0.52
Compound (SMILES): CCC1CCCCN1C(=O)/C=C/c1c(-c2ccccc2)nc2sc(C)nn12
InChIKey: MAHZBQKDIVMHII-OUKQBFOZSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of adenosine induced negative inotropic activity against guinea-pig atria (Adenosine A1 receptor) at 10 nM
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 380.52, ALogP 4.57, HBA 5, HBD 0, PSA 50.5, QED 0.62
Compound (SMILES): C/C=C/C(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: FGFQWOXEMVPJBS-NSCUHMNNSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.22, ALogP -0.48, HBA 5, HBD 3, PSA 117.34, QED 0.48
Compound (SMILES): CCCN1CC2COc3ccc(C#N)cc3C2C1
InChIKey: GDYQVHUWFCXMBW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 242.32, ALogP 2.38, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): CC(=O)Nc1ccc(CN2C[C@H]3COc4ccc(C#N)cc4[C@@H]3C2)cc1
InChIKey: BIMVUZQTSDREEH-FXAWDEMLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): CCCCc1ccc(C(=O)NC(Cn2cncn2)CP(=O)(O)O)cc1
InChIKey: MVHKYUOAGWEDOH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 366.36, ALogP 1.6, HBA 5, HBD 3, PSA 117.34, QED 0.58
Compound (SMILES): CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC)CC1
InChIKey: LQLJVDXDUMLJJC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 3680 nM (pChEMBL 5.429999828338623)
Descriptors: MW 428.62, ALogP 5.09, HBA 4, HBD 2, PSA 61.8, QED 0.57
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(Cl)c2)nc(-c2ccccc2)n1
InChIKey: BYCNLSOWDZXDTJ-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 378.82, ALogP 4.63, HBA 7, HBD 2, PSA 88.76, QED 0.52
Compound (SMILES): Nc1ncc[nH]1
InChIKey: DEPDDPLQZYCHOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition rat recombinant nNOS
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 83.09, ALogP -0.01, HBA 2, HBD 2, PSA 54.7, QED 0.46
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(OC)cc1)O2
InChIKey: ZUSUBGWFWBUKQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.48, ALogP 5.23, HBA 6, HBD 1, PSA 83.45, QED 0.52
Compound (SMILES): CCCOc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: UAOPWSFFJRKKGG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.47, ALogP 4.95, HBA 7, HBD 1, PSA 92.68, QED 0.54
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc3c(c1)OCO3)=C(C(=O)O)C(c1ccc(C(C)C)cc1)O2
InChIKey: YJJDTZWFCKLRED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.54, ALogP 6.35, HBA 5, HBD 1, PSA 74.22, QED 0.45
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(CC1CCCCC1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: XYTVOWUHDSVFDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 450.53, ALogP 6.14, HBA 5, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(Cc3ccccn3)C1)C(C)(C)O2
InChIKey: LOXUUVJTKHHJKI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 4205 nM (pChEMBL 5.380000114440918)
Descriptors: MW 500.66, ALogP 7.19, HBA 4, HBD 0, PSA 34.59, QED 0.33
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: HWVMJVABFQFFPJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 446.46, ALogP 4.93, HBA 6, HBD 2, PSA 94.45, QED 0.57
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCNC1)C(C)(C)O2
InChIKey: AMZHBXGJIJPSJR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 409.55, ALogP 5.88, HBA 3, HBD 1, PSA 30.49, QED 0.65
Compound (SMILES): Cc1nc(C#Cc2ccncc2)cs1
InChIKey: WWKCHJLBBNNNCI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Tested in vitro against human recombinant Metabotropic glutamate receptor 5 stably expressed in LtK cells by [Ca2+] flux assay using glutamate as antagonist
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): Cc1nc(C#Cc2cccnc2)cs1
InChIKey: NRBNGHCYDWUVLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.27, ALogP 2.25, HBA 3, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIKey: KJPABNWHOUDAIW-LJQANCHMSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 431.22, ALogP 2.06, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CCN2CC3COc4ccc(C#N)cc4C3C2)cc1
InChIKey: ZDZWIQDJFWTDAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.45, ALogP 3.17, HBA 4, HBD 1, PSA 65.36, QED 0.91
Compound (SMILES): CCCN1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: HLQMBZAFWTZNAX-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 393.51, ALogP 1.35, HBA 5, HBD 3, PSA 89.95, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc(CN2C[C@@H]3COc4ccc(C#N)cc4[C@H]3C2)cc1
InChIKey: BIMVUZQTSDREEH-XLIONFOSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 347.42, ALogP 3.12, HBA 4, HBD 1, PSA 65.36, QED 0.93
Compound (SMILES): CCCN1C(=O)CC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O
InChIKey: MZGWCUBVECVEFC-GJZGRUSLSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 1922 nM (pChEMBL 5.71999979019165)
Descriptors: MW 407.49, ALogP 0.87, HBA 5, HBD 3, PSA 107.02, QED 0.55
Compound (SMILES): COC1=C(C(=O)O)[C@@H](c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: FWZUEGTXKCZRSX-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 384.38, ALogP 3.78, HBA 6, HBD 1, PSA 83.45, QED 0.84
Compound (SMILES): CC(C)Oc1ccc2c(c1)C=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2
InChIKey: GRIGMBRNAIDEAD-LJQANCHMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 354.36, ALogP 3.8, HBA 5, HBD 1, PSA 74.22, QED 0.9
Compound (SMILES): COc1ccc([C@@H]2c3cc(OC(C)C)ccc3O[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: LXUQPMZLEMKTGW-UODIDJSMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.5, ALogP 5.18, HBA 6, HBD 1, PSA 83.45, QED 0.54
Compound (SMILES): CCCCC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: KNVDCZMCSIJUPT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.48, ALogP 4.77, HBA 5, HBD 1, PSA 80.01, QED 0.71
Compound (SMILES): CCCCC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: MSAGZBAYYJNXDB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.49, ALogP 5.45, HBA 6, HBD 0, PSA 63.22, QED 0.55
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1nc3cc(C(F)(F)F)ccc3s1)C(=O)c1ccccc12
InChIKey: PQQXXUSIXVOGFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.4, ALogP 2.78, HBA 6, HBD 1, PSA 96.44, QED 0.47
Compound (SMILES): C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCC1.[I-]
InChIKey: FWMCGHZRCNJBDV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.58, ALogP 6.06, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): Cc1ncc[nH]1
InChIKey: LXBGSDVWAMZHDD-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 82.11, ALogP 0.72, HBA 1, HBD 1, PSA 28.68, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: FIDVETRVQXMHEP-HFOBHTDUSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Inhibition of endothelin (ET-A) binding to porcine heart membranes 
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 968.19, ALogP 3.97, HBA 9, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): N#Cc1ccc2c(c1)OCC1CN(Cc3ccccc3)CC21
InChIKey: IQHWFEDHUISJOL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 290.37, ALogP 3.17, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CNC(=O)CN1CCC2=C(C1)c1c(OC)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: JYRSFOWXFFRZNP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 480.62, ALogP 5.34, HBA 4, HBD 1, PSA 50.8, QED 0.55
Compound (SMILES): C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCCCCC1.[I-]
InChIKey: JYEMSYPJHDIKIB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.63, ALogP 6.84, HBA 1, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIKey: KJPABNWHOUDAIW-IBGZPJMESA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: In vitro inhibition of aldose reductase activity in a partially purified bovine lens preparation
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 431.22, ALogP 2.06, HBA 4, HBD 1, PSA 83.55, QED 0.58
Compound (SMILES): Cc1cccc[n+]1Cc1ccc(NC(=O)C2=Cc3cc(-c4ccccc4)ccc3CC2)cc1.[Cl-]
InChIKey: QCGVBCQHJFSDJO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 431.56, ALogP 5.97, HBA 1, HBD 1, PSA 32.98, QED 0.39
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(-c2ccccc2)n1
InChIKey: OXCAZDXESXMABA-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 374.4, ALogP 3.99, HBA 8, HBD 2, PSA 97.99, QED 0.52
Compound (SMILES): O=C(O)CN1NCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O
InChIKey: IXIRWVIYLLRFNN-STQMWFEESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 351.43, ALogP 0.22, HBA 5, HBD 4, PSA 98.74, QED 0.55
Compound (SMILES): O=C(CCC1CCCC1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: WUIYMEMGHNEUND-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 330.33, ALogP 0.91, HBA 5, HBD 3, PSA 117.34, QED 0.61
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)COCC(=O)O)CC3)C2=O)cc1
InChIKey: TWXBFWRQAKTFER-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 388.42, ALogP 0.42, HBA 5, HBD 3, PSA 137.02, QED 0.48
Compound (SMILES): COC(=O)CCCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: AOGATPYMVMBHGD-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 334.27, ALogP -0.72, HBA 7, HBD 3, PSA 143.64, QED 0.4
Compound (SMILES): Cc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)s1
InChIKey: FSKVJGRQYIHVTI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 450.51, ALogP 5.59, HBA 6, HBD 1, PSA 74.22, QED 0.55
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CCCC(=O)O)C1)C(C)(C)O2
InChIKey: OUHRKOHQXFEURK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 495.64, ALogP 6.46, HBA 4, HBD 1, PSA 59, QED 0.41
Compound (SMILES): COc1ccc(CC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: PYKKWGNJQPRNLU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 474.51, ALogP 5.43, HBA 6, HBD 1, PSA 83.45, QED 0.49
Compound (SMILES): CCCCSC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: LGPIQVXAGIMWNU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 442.53, ALogP 5.67, HBA 6, HBD 1, PSA 74.22, QED 0.53
Compound (SMILES): C[C@@H](/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1
InChIKey: WMEZMEPKDSDHFN-SNVBAGLBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 336.26, ALogP 4.3, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): CCCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: YUHAWTTVGHOZRZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 474.51, ALogP 5.62, HBA 6, HBD 1, PSA 83.45, QED 0.42
Compound (SMILES): CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: KMZQBJHEQFQYGF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 446.46, ALogP 4.84, HBA 6, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): C[N+]1(Cc2ccc(NC(=O)C3=Cc4cc(-c5ccccc5)ccc4CC3)cc2)CCOCC1.[I-]
InChIKey: JKPUJGMVAQFBOF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory effect on Chemokine binding to C-C chemokine receptor type 5 using [125I]RANTES
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 439.58, ALogP 5.3, HBA 2, HBD 1, PSA 38.33, QED 0.55
Compound (SMILES): OCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: GOJOULROYGOFSN-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.25, ALogP 1.29, HBA 6, HBD 4, PSA 106.95, QED 0.56
Compound (SMILES): Cc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1Cl
InChIKey: JRBVNMWTAAIGOF-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 275.7, ALogP 2.76, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): c1ccc(-c2cnc(Nc3ccc(-c4cnco4)cc3)o2)cc1
InChIKey: BCBLELQUTNNMQM-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 303.32, ALogP 4.74, HBA 5, HBD 1, PSA 64.09, QED 0.59
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: TZYWCYJVHRLUCT-VABKMULXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 475.63, ALogP 3.59, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: GULPISDWHKHTCH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 248.18, ALogP -1.04, HBA 5, HBD 3, PSA 117.34, QED 0.57
Compound (SMILES): CC1(C)CC(=O)OC1CC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: RUIKLTQXFVAEBH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 360.31, ALogP -0.33, HBA 7, HBD 3, PSA 143.64, QED 0.44
Compound (SMILES): COc1cc(Nc2ncc(-c3ccccc3)o2)ccc1-c1cocn1
InChIKey: VCLJIBLXBDLRSY-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of inosine-5'-monophosphate dehydrogenase 2.
Measurement: IC50 > 57 nM (pChEMBL 7.24399995803833)
Descriptors: MW 333.35, ALogP 4.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): N#Cc1ccc2c(c1)[C@@H]1CN(Cc3ccc(F)cc3)C[C@H]1CO2
InChIKey: UVDIFPYXVNSROD-MAUKXSAKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CCCCC(=O)O)C1)C(C)(C)O2
InChIKey: UBOQJBBPZXYJQV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 509.66, ALogP 6.85, HBA 4, HBD 1, PSA 59, QED 0.34
Compound (SMILES): COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CCC(=O)O)C1)C(C)(C)O2
InChIKey: YMKMUZSQPBBACT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 481.61, ALogP 6.07, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): CNC(=O)CCN1CCC2=C(C1)c1c(OC)cc(C(C)CCCc3ccc(F)cc3)cc1OC2(C)C
InChIKey: XYMXLQFWKPYRCD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 494.65, ALogP 5.73, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CCOC(=O)COc1cc(C(C)CCCc2ccc(F)cc2)cc2c1C1=C(CCN(CC(=O)NC)C1)C(C)(C)O2
InChIKey: LYJKTXVWJYXEHH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro intrinsic binding affinity at platelet activating factor receptor using rabbit platelet membranes
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 552.69, ALogP 5.27, HBA 6, HBD 1, PSA 77.1, QED 0.38
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CCN(C)CC1
InChIKey: OZYPUQNRUYTZDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of human recombinant 5HT6 receptor expressed in CHO cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 440.36, ALogP 3.01, HBA 5, HBD 1, PSA 61.88, QED 0.77
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: KDHJCWYJNIOYHM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 437.45, ALogP 4.45, HBA 7, HBD 1, PSA 107.24, QED 0.6
Compound (SMILES): CC(C)Oc1ccc2c(c1)C(OCCCCCO)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIKey: OWIZPRCBBSSNRM-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 456.49, ALogP 4.31, HBA 7, HBD 2, PSA 103.68, QED 0.51
Compound (SMILES): O=C(CNC(=O)C1(CS)Cc2ccccc2C1)OCc1ccccc1
InChIKey: HKSBHRQLLDXSMP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 355.46, ALogP 2.56, HBA 4, HBD 2, PSA 55.4, QED 0.62
Compound (SMILES): O=C(CNC(=O)C1(CS)CCc2ccccc2C1)OCc1ccccc1
InChIKey: DOIZQOFJYZKJHF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 369.49, ALogP 2.95, HBA 4, HBD 2, PSA 55.4, QED 0.61
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Br)cn1)c1ccccc1
InChIKey: WMEZMEPKDSDHFN-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 336.26, ALogP 4.3, HBA 2, HBD 2, PSA 37.28, QED 0.5
Compound (SMILES): O=C(O)CCCCCCNC(=O)C1(CS)CCc2ccccc2C1
InChIKey: DYGXRRYDCDLZTH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of neutral endopeptidase (NEP).
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 349.5, ALogP 3.24, HBA 3, HBD 3, PSA 66.4, QED 0.47
Compound (SMILES): CCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2cccc(OCCC)c21
InChIKey: MNYWXVVCKDPRDV-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 426.47, ALogP 4.95, HBA 6, HBD 1, PSA 83.45, QED 0.57
Compound (SMILES): CCc1ccc(Nc2nc(O)c3[nH]cnc3n2)cc1
InChIKey: QGHSUEJTSRYKDT-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 255.28, ALogP 2.36, HBA 5, HBD 3, PSA 86.72, QED 0.67
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)CC1CO2
InChIKey: QQJHRQZZCNYDMX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(Cc3ccc(F)cc3)C[C@@H]1CO2
InChIKey: UVDIFPYXVNSROD-QAPCUYQASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): N#Cc1ccc2c(c1)C1CN(Cc3ccc(F)cc3)CC1CO2
InChIKey: UVDIFPYXVNSROD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 308.36, ALogP 3.31, HBA 3, HBD 0, PSA 36.26, QED 0.85
Compound (SMILES): CCCCCC(=O)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: NULBEMLSBFFKQJ-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 304.29, ALogP 0.52, HBA 5, HBD 3, PSA 117.34, QED 0.45
Compound (SMILES): COC(=O)C1=C(c2ccc(OC)cc2)c2cc(OC(C)C)ccc2OC1c1ccc2c(c1)OCO2
InChIKey: DMHKQOPIIDNFBQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.51, ALogP 5.32, HBA 7, HBD 0, PSA 72.45, QED 0.45
Compound (SMILES): CCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIKey: PICOWOXEXWMNKL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 412.44, ALogP 4.56, HBA 6, HBD 1, PSA 83.45, QED 0.71
Compound (SMILES): COc1ccc(C2=C(C(=O)NS(C)(=O)=O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIKey: NYXQPDDLPFOZLK-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 537.59, ALogP 4.22, HBA 8, HBD 1, PSA 109.39, QED 0.48
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccc(CNC(=O)OCc2ccccc2)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: LUNVLERFNLHUJJ-HKPHLGJNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 708.86, ALogP 4.84, HBA 8, HBD 6, PSA 158.25, QED 0.11
Compound (SMILES): CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: JINBNBDWOWBTIS-KVUXJRKHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 616.76, ALogP 3.05, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): COc1ccccc1C1CC(c2ccc(O)cc2O)=NN1C(C)=O
InChIKey: FXEKMJTZMPNOOW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Binding affinity was evaluated against human monoamino oxidase A
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 326.35, ALogP 2.8, HBA 5, HBD 2, PSA 82.36, QED 0.91
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(C)cc1
InChIKey: AFNVDBXJVZCFLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 310.35, ALogP 3.1, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2ccc(O)cc2O)CC1c1ccc(Cl)cc1
InChIKey: HVOUDQYHUCMRDA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human monoamine oxidase A
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 330.77, ALogP 3.45, HBA 4, HBD 2, PSA 73.13, QED 0.89
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CCCN(CCC)C1CCc2cc3cc[nH]c3cc2C1
InChIKey: PJRCRPZYNQZZBV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): c1cc2c(cc1C1c3cocc3Cc3cc4c(cc31)OCO4)OCO2
InChIKey: OBAWZPXBYWENEA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.33, ALogP 3.82, HBA 5, HBD 0, PSA 50.06, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CC(=O)OC1CCCC1)C(=O)OCc1ccc(Br)cc1
InChIKey: AMVQMVHKSYGMDL-KRWDZBQOSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 470.36, ALogP 4.26, HBA 6, HBD 1, PSA 90.93, QED 0.47
Compound (SMILES): CCOc1ccc(CN[C@@H](C(=O)NC2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: QLWYZVLNCWQIIO-OIOORBEQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 589.73, ALogP 3.81, HBA 7, HBD 5, PSA 129.15, QED 0.22
Compound (SMILES): CS(=O)(=O)c1ccc(Cc2cc(CCNS(=O)(=O)c3ccc(Cl)cc3)cc(CCC(=O)O)c2)cc1
InChIKey: LABSAYWMYNVNIA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: In vitro Thromboxane A2 (TXA2) receptor antagonism was tested by its ability to inhibit the contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 536.07, ALogP 3.87, HBA 5, HBD 2, PSA 117.61, QED 0.38
Compound (SMILES): CCCc1cccc(Nc2nc(O)c3[nH]cnc3n2)c1
InChIKey: UJLDHQAWSWICJD-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.31, ALogP 2.75, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): O=C(Cc1cccs1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: OAOXCHCWXUMKPH-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.31, ALogP 0.24, HBA 6, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): O=C(N[C@H]1CCC(=O)N2CC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1
InChIKey: DQZOBCXSUVKSEO-IHRRRGAJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP) was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.45, ALogP 0.24, HBA 5, HBD 3, PSA 107.02, QED 0.62
Compound (SMILES): O=C(Cc1ccccc1)NC(Cn1cncn1)CP(=O)(O)O
InChIKey: ZDNLCKYPEGEXDR-UHFFFAOYSA-N
Target: Imidazoleglycerol-phosphate dehydratase (SINGLE PROTEIN), Cryptococcus neoformans var. neoformans B-3501A
UniProt: P0CO23
Assay: Inhibitory concentration against imidazole glycerol phosphate dehydratase (IGPD) from Cryptococcus neoformans
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.28, ALogP 0.18, HBA 5, HBD 3, PSA 117.34, QED 0.63
Compound (SMILES): N#Cc1ccc2c(c1)[C@H]1CN(CCCCNC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]1CO2
InChIKey: QQJHRQZZCNYDMX-VPUSJEBWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells.
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 451.57, ALogP 4.84, HBA 4, HBD 1, PSA 65.36, QED 0.52
Compound (SMILES): CCCC[C@@H]1c2cc(OC(C)C)ccc2O[C@H](c2ccc3c(c2)OCO3)[C@H]1C(=O)O
InChIKey: MVZGLBPQBYRJRW-MQNAVGNWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity for endothelin A receptor by inhibition of [125I]ET1 binding in rat aorta smooth muscle cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.48, ALogP 5.31, HBA 5, HBD 1, PSA 74.22, QED 0.66
Compound (SMILES): N=C(N)c1ccc(N2CCC3(CCN(C(=O)NCCC(=O)O)CC3)C2=O)cc1
InChIKey: CMUNADRSMWGGGA-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet (h-PRP) aggregation induced by 20 uM ADP with PPACK
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 387.44, ALogP 0.97, HBA 4, HBD 4, PSA 139.82, QED 0.44
Compound (SMILES): Cc1ccc(Cn2cnc(-c3cccs3)c2)cc1
InChIKey: UMOFOLLUKPBVQG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Evaluated for inhibition of enoyl acyl carrier protein reductase (FabI) of Staphylococcus aureus in the presence of NADH using crotonoyl CoA as substrate
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 254.36, ALogP 3.97, HBA 3, HBD 0, PSA 17.82, QED 0.69
Compound (SMILES): O=C1OCc2c1cc1sccc1c2-c1ccccc1
InChIKey: AQESDRZTHBSQLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 266.32, ALogP 4.24, HBA 3, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1
InChIKey: ZVWSWYSIMOZTTG-QVDBQUMVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 722.88, ALogP 4.36, HBA 8, HBD 6, PSA 158.25, QED 0.11
Compound (SMILES): COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccc(OC)cc1
InChIKey: MGQWXBZRKHHHKJ-AWEZNQCLSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro inhibition against N-type calcium influx in IMR-32 cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 367.4, ALogP 2.19, HBA 7, HBD 1, PSA 100.16, QED 0.58
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c(-c3ccccc3)c(C)nn12
InChIKey: PZYDIRIMVAIEJH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]0-CRF from human Corticotropin releasing factor receptor 1 expressed in CHO cells
Measurement: Ki = 511 nM (pChEMBL 6.289999961853027)
Descriptors: MW 322.46, ALogP 4.64, HBA 4, HBD 0, PSA 33.43, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]ccc3c2C1
InChIKey: GKDJCOLVXBCNNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 270.42, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(C)=O)c3c2C1
InChIKey: VMXHWDJFMZJHSQ-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine receptor D2
Measurement: Ki = 3592 nM (pChEMBL 5.449999809265137)
Descriptors: MW 312.46, ALogP 4.35, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): COc1ccc(CN[C@@H](C(=O)NC(C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: AJSYTPPNIVWKJN-ZWGMGHSWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 672.83, ALogP 3.98, HBA 8, HBD 6, PSA 166.7, QED 0.11
Compound (SMILES): OCc1cc2cc3c(cc2c(-c2ccc4c(c2)OCO4)c1CO)OCO3
InChIKey: OAZSHCTYEJXYKZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 352.34, ALogP 2.95, HBA 6, HBD 2, PSA 77.38, QED 0.75
Compound (SMILES): O=C1OCc2c1cc1cc3c(cc1c2-c1ccccc1)OCO3
InChIKey: YTAYUFJSQCIUKR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.3, ALogP 3.91, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)COC3=O
InChIKey: TXDMVCNSUVLKHW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis by human leukocytes
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.35, ALogP 3.92, HBA 6, HBD 0, PSA 63.22, QED 0.66