lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LDVBBPJXWVIMKO-GRKCGZHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonistic activity towards Melanocortin 1 receptor in Xenopus frog skin using competitive binding in the presence of 500 pM of alpha-melanocyte stimulating hormone
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1027.2
Compound (SMILES): C1=NC[C@@H](C[C@]23CCc4ccccc4C2C3)N1
InChIKey: UBVJBBCZXIOSMF-ATFAPYMMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 226.32, ALogP 2.5, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1
InChIKey: YILDJMOAQGSSRL-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 536.69, ALogP 3.23, HBA 7, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2ccccc2)c1C1CC1
InChIKey: YZLNQKMWEXOAPY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 269.31, ALogP 1.37, HBA 4, HBD 3, PSA 96.79, QED 0.58
Compound (SMILES): CC(/C=N/O)CC#CCN(C)C
InChIKey: PZJBFYVPTOHWSK-CSKARUKUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 168.24, ALogP 1.04, HBA 3, HBD 1, PSA 35.83, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: OTTXBZBGRVLYFK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 3.67, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-LTFKWQPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): Fc1cccc2c1CC(CC1CN=CN1)C2
InChIKey: LQJGPTUEUKGVLC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)NCc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: SVPRXCNLWFSJRD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 521.42, ALogP 4.93, HBA 5, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-LFIBNONCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-LZYBPNLTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-PXNMLYILSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding in Jurkat cell adhesion assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): Fc1cc2c(cc1F)CC(CC1CN=CN1)C2
InChIKey: AFODDVAUCQPPQC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 236.26, ALogP 2.07, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): C1=NCC(Cc2cc3cc(-c4ccccc4)ccc3o2)N1
InChIKey: ZNSHLPRLPZATTL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 276.34, ALogP 3.64, HBA 3, HBD 1, PSA 37.53, QED 0.79
Compound (SMILES): CCOC(Cc1ccc(OCCN2c3ccccc3C=Cc3ccccc32)cc1)C(=O)O
InChIKey: WHIIUMONQPXPQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 429.52, ALogP 5.42, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(-n2c(C/N=C(\S)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: DFLAXXYUMGWHNF-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 8024 nM (pChEMBL 5.099999904632568)
Descriptors: MW 523.46, ALogP 5.83, HBA 5, HBD 2, PSA 68.51, QED 0.19
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIKey: OCSNIPAKIFPWTJ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transactivation using receptor transactivation assay against hPPAR gamma
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 404.47, ALogP 4.3, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): C=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: PRRVUGWDILXJOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for Dopamine receptor D2 using [3H]spiperone in rat brain
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: BTXKHCHLZQROCG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibition of [125 I]CCK-8 binding to Cholecystokinin type B receptor of mouse cerebral cortex
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 500.56, ALogP 4.67, HBA 7, HBD 2, PSA 111.55, QED 0.34
Compound (SMILES): CC(=O)C(C)CC#CCN1CCCC1
InChIKey: FFWLTEFDRQBMQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 193.29, ALogP 1.7, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(N)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: LGHMHOHMGCTKDT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 485.58, ALogP 4.33, HBA 6, HBD 2, PSA 117.31, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against recombinant human Caspase-3
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): CC(=O)CCC#CCN(C)C
InChIKey: UYTLBASHEWACKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 51800 nM (pChEMBL 4.289999961853027)
Descriptors: MW 153.22, ALogP 0.92, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1cccc2ccccc12
InChIKey: FGWZMPFPJCRMQG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 498.56, ALogP 2.64, HBA 6, HBD 3, PSA 138.87, QED 0.35
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1
InChIKey: BFHKXBINBJJTSZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Evaluated in vitro for inhibitory activity against purified human C1r protease incubated in buffer for 60 minutes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.34, ALogP 2.01, HBA 5, HBD 0, PSA 80.48, QED 0.74
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-serine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): CC1(C)OC(C(C)(C)C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: DJETUOJRHYCFLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 3042 nM (pChEMBL 5.519999980926514)
Descriptors: MW 338.43, ALogP 5.41, HBA 3, HBD 1, PSA 45.05, QED 0.76
Compound (SMILES): CC1(C)OC(c2cccs2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JVSPQULNYQNSBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 1682 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.45, ALogP 5.8, HBA 4, HBD 1, PSA 45.05, QED 0.62
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: NDBREZPDKQZQBI-MGURPGMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 568.74, ALogP 2.48, HBA 7, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): CCOC(=O)C1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: SWLNWRPERFZMQP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 1793 nM (pChEMBL 5.75)
Descriptors: MW 354.38, ALogP 3.93, HBA 5, HBD 1, PSA 71.35, QED 0.85
Compound (SMILES): Nc1ccc(N)c([N+](=O)[O-])c1
InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CCCSc1nsnc1C1=CCN(C)CC1
InChIKey: MRQUPRPEAWUIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M3 was determined by measuring its ability to displace [3H]-N-methyl- Scopolamine from guinea pig ileum
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54762
Assay: Average Binding Constant for EPHB1; NA=Not Active at 10 uM
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3s2)cc1
InChIKey: SPCBWDMYJMBYDT-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using N-benzoyl-L-prolyl-L-phenylalanyl-L-arginine p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cnc2c1
InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): COc1ccc2[nH]cc(CCN3CCCC3)c2c1F
InChIKey: FJCRAYWNOXUYOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT-as radioligand
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 262.33, ALogP 2.95, HBA 2, HBD 1, PSA 28.26, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIKey: LOTKRQAVGJMPNV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.1, ALogP 1.64, HBA 4, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected insect cells using p-tyraimne substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.02, ALogP 1.85, HBA 5, HBD 1, PSA 112.3, QED 0.5
Compound (SMILES): CC(O)[C@H](C=O)O[C@@H](C=O)n1cnc2c(N)ncnc21
InChIKey: VHRKITOGRLSBJD-ALKRTJFJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 279.26, ALogP -0.93, HBA 9, HBD 2, PSA 133.22, QED 0.65
Compound (SMILES): CCCCCSc1nsnc1C1=CCN(C)CC1
InChIKey: IJXNFEZWMGRDBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M3 was determined by measuring its ability to displace [3H]-N-methyl- Scopolamine from guinea pig ileum
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1
InChIKey: ULALSFRIGPMWRS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 218.17, ALogP 2.66, HBA 4, HBD 0, PSA 86.28, QED 0.57
Compound (SMILES): Nc1ncc2c(n1)CCC(CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)c(Cl)c1)C2
InChIKey: GAPMKPJLXUBNFU-UCPOHXDKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 491.42, ALogP 2.15, HBA 6, HBD 3, PSA 127.23, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2nc(N)ncc2C1
InChIKey: GYPPIEREXAQSDJ-FCRIIEAOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 591.54, ALogP 3.71, HBA 7, HBD 3, PSA 139.54, QED 0.45
Compound (SMILES): O=C(NC1CCc2n[nH]cc2C1)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1
InChIKey: WFOISWYQSFBGNC-MGURPGMTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 541.72, ALogP 2.83, HBA 5, HBD 3, PSA 124.26, QED 0.45
Compound (SMILES): Oc1ccc(Cn2ccnc2)cc1
InChIKey: ZEFROCQEWXHIEP-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of rat microsomal 17,20-lyase component of P450-17alpha
Measurement: IC50 = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 174.2, ALogP 1.64, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: YATITYZYEBKANM-FCRIIEAOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 564.51, ALogP 4.06, HBA 5, HBD 3, PSA 116.42, QED 0.47
Compound (SMILES): Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2
InChIKey: IJMROTSXJSMTPW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 9242 nM (pChEMBL 5.03000020980835)
Descriptors: MW 226.24, ALogP 2.75, HBA 3, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCC1CCc2n[nH]cc2C1
InChIKey: PNWAKRHNXBWAAE-UCPOHXDKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Factor Xa
Measurement: Ki > 75400 nM (pChEMBL 4.123000144958496)
Descriptors: MW 464.4, ALogP 2.5, HBA 4, HBD 3, PSA 104.11, QED 0.61
Compound (SMILES): COc1ccccc1[N+](=O)[O-]
InChIKey: CFBYEGUGFPZCNF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 153.14, ALogP 1.6, HBA 3, HBD 0, PSA 52.37, QED 0.48
Compound (SMILES): c1cc(C2=NCCN2)ccc1Oc1ccc(-c2cc3ccc(C4=NCCN4)cc3[nH]2)cc1
InChIKey: TWSUYVHDYBVBRD-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis anthrax lethal factor by FRET assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 421.5, ALogP 4.33, HBA 5, HBD 3, PSA 73.8, QED 0.45
Compound (SMILES): COc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: YTLGAZWZLBXUKJ-OUDZLNJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki > 6803 nM (pChEMBL 5.166999816894531)
Descriptors: MW 504.63, ALogP 5.54, HBA 4, HBD 2, PSA 57.72, QED 0.38
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3C(=O)N(C(=O)c3ccc(F)cc3)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: MBPOELUZVMXXFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)
Measurement: Ki = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 678.78, ALogP 7.47, HBA 5, HBD 0, PSA 81.24, QED 0.13
Compound (SMILES): CC(C)CS(=O)(=O)c1cccc(OS(C)(=O)=O)n1
InChIKey: FVNMINQJTGPNFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Musca domestica
UniProt: Q7YWJ9
Assay: Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.37, ALogP 0.85, HBA 6, HBD 0, PSA 90.4, QED 0.75
Compound (SMILES): Oc1cccc(-c2ccc3c4c2O[C@H]2c5[nH]c6ccccc6c5C[C@@]5(O)[C@@H](C3)N(CC3CC3)CC[C@]425)c1
InChIKey: RYVAAONGSGXIGR-SSHYCOHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki > 6803 nM (pChEMBL 5.166999816894531)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccco5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: GIRHPTYKUIOUEX-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki > 6803 nM (pChEMBL 5.166999816894531)
Descriptors: MW 464.57, ALogP 5.13, HBA 4, HBD 2, PSA 61.63, QED 0.44
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC[C@H]1C(=O)NC(C)(C)C
InChIKey: NJBBLOIWMSYVCQ-VZTVMPNDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 667.85, ALogP 2.37, HBA 9, HBD 4, PSA 149.96, QED 0.22
Compound (SMILES): C=Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JKBOCGBMQDHFHI-CSZVXOJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki = 17628 nM (pChEMBL 4.75)
Descriptors: MW 424.54, ALogP 4.51, HBA 3, HBD 2, PSA 48.49, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)cc1Cl
InChIKey: QUIMTLZDMCNYGY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 192, ALogP 2.9, HBA 2, HBD 0, PSA 43.14, QED 0.51
Compound (SMILES): Cc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: HNCUVZVXDCZORK-NVSKSXHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki > 6803 nM (pChEMBL 5.166999816894531)
Descriptors: MW 412.53, ALogP 4.18, HBA 3, HBD 2, PSA 48.49, QED 0.66
Compound (SMILES): Fc1ccc2c(c1)C=C(CC1CN=CN1)CC2
InChIKey: WWUPWXOAAVDTKR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): Fc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: WPIIASRYSZGPAA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.29, ALogP 2.55, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): C1=NC[C@]2(CC[C@@H]3Cc4ccccc4C[C@H]3C2)N1
InChIKey: BAMMEMQIAYAJNE-OWCLPIDISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 240.35, ALogP 2.57, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): Nc1ccc(Oc2ccc(N)cc2)cc1
InChIKey: HLBLWEWZXPIGSM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 200.24, ALogP 2.64, HBA 3, HBD 2, PSA 61.27, QED 0.73
Compound (SMILES): NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: DJTWCUVOEIDFJZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): NNC(=O)Cc1cccc(-n2cccc2)c1
InChIKey: CXENFCOXZDPSEA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 215.26, ALogP 1.01, HBA 3, HBD 2, PSA 60.05, QED 0.46
Compound (SMILES): CC(C)=NNC(=O)Cc1ccc(-n2cccc2)cc1
InChIKey: PIYVRHFXCSOYQA-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 1, PSA 46.39, QED 0.66
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NCC(=O)O)C(=O)Nc1ccccc1
InChIKey: IEJUQNIPUKZOAL-SFTDATJTSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 425.53, ALogP 2.83, HBA 4, HBD 4, PSA 107.53, QED 0.42
Compound (SMILES): C1=NC[C@@H](C2C[C@@]23CCc2ccccc2C3)N1
InChIKey: AMXWFUMPTGFRGD-FGRDXJNISA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 226.32, ALogP 2.18, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: MFDDFJXXVOMZLW-XFQWPLCWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 654.85, ALogP 5.98, HBA 5, HBD 4, PSA 127.84, QED 0.12
Compound (SMILES): CCCc1ccc(CC[C@H](C[C@H](CCCCN2Cc3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: QAYDNEIOSCTECQ-QCNZEISBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 653.86, ALogP 7.27, HBA 4, HBD 3, PSA 115.81, QED 0.12
Compound (SMILES): CCCc1ccc(CC[C@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: NKDAHLSBYWSQCA-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.62, ALogP 5.22, HBA 3, HBD 3, PSA 95.5, QED 0.36
Compound (SMILES): CCOC(=O)N(CC)CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: KNYTYCPABXXTHV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 506.65, ALogP 5.28, HBA 5, HBD 1, PSA 82.19, QED 0.47
Compound (SMILES): Cc1ccc(C)n1-c1ccc(CC(=O)NN)cc1
InChIKey: NSWUJUGGXZWIPH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 243.31, ALogP 1.63, HBA 3, HBD 2, PSA 60.05, QED 0.49
Compound (SMILES): NNC(=O)c1cccc(-n2cccc2)c1
InChIKey: CYTJUPHWPUHAHR-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): NNC(=O)c1ccc(-n2cccc2)cc1
InChIKey: GPXSNEVNUORJCZ-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75106
Assay: Effect on plasma amine oxidase (0.1 uM) after 30 min of incubation at pH 7.2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 201.23, ALogP 1.08, HBA 3, HBD 2, PSA 60.05, QED 0.43
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1ccc(F)cc1
InChIKey: YGSXHXIKDSYAGK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)
Measurement: Ki = 46.4 nM (pChEMBL 7.329999923706055)
Descriptors: MW 556.68, ALogP 6.1, HBA 4, HBD 1, PSA 72.96, QED 0.32
Compound (SMILES): O[C@@]12Cc3c([nH]c4ccccc34)[C@@H]3Oc4c(-c5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: ILZXOOGQPIFULM-SSHYCOHZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from kappa receptor in guinea pig brain.
Measurement: Ki > 6803 nM (pChEMBL 5.166999816894531)
Descriptors: MW 474.6, ALogP 5.53, HBA 3, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): C1=NCC(Cc2cc3ccccc3o2)N1
InChIKey: XYKLDBVIJCCWKG-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 200.24, ALogP 1.98, HBA 3, HBD 1, PSA 37.53, QED 0.8
Compound (SMILES): C1=NCC(CC2Cc3ccccc3C2)N1
InChIKey: OOIBKWSVXJWTHR-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 200.28, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.77
Compound (SMILES): CCOc1ccc(OCC(=O)OC(C)C)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: ONTIHFQUOFXRIF-FKAPRUDGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 683.19, ALogP 4.35, HBA 9, HBD 3, PSA 157.33, QED 0.18
Compound (SMILES): CCOc1ccc(OCC(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQQYDLPVVQFZEU-IADCTJSHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 655.14, ALogP 3.57, HBA 9, HBD 3, PSA 157.33, QED 0.2
Compound (SMILES): COP(=O)(OC)OC=C(Cl)Cl
InChIKey: OEBRKCOSUFCWJD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 220.98, ALogP 2.68, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): Clc1cccc2ccc(CC3CN=CN3)cc12
InChIKey: LICJPBUGTHDADI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.72, ALogP 3.04, HBA 2, HBD 1, PSA 24.39, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1
InChIKey: OMCJYUDICKFVIV-OSIQOQRZSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 624.69, ALogP 1.46, HBA 7, HBD 6, PSA 208.07, QED 0.14
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: QENZECCKNUZHEO-LVXARBLLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 631.14, ALogP 3.04, HBA 8, HBD 3, PSA 155.94, QED 0.27
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: QUIHYEFPGVPGCQ-HCHGDIHTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [125I]hPP from human NPY4 receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1760.14
Compound (SMILES): Nc1ccc(Sc2ccc(N)cc2)cc1
InChIKey: ICNFHJVPAJKPHW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 216.31, ALogP 3, HBA 3, HBD 2, PSA 52.04, QED 0.76
Compound (SMILES): CCCc1ccc(CC[C@H](N[C@H](CCCCN2C(=O)c3ccccc3C2=O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc2ccccc2)cc1
InChIKey: HCRZKUHDDTVHQM-GMTSZFNJSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 668.84, ALogP 5.62, HBA 6, HBD 4, PSA 144.91, QED 0.1
Compound (SMILES): CCN(CCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1)C(=O)c1cccc(I)c1
InChIKey: PYTIEHIIMNFIHE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Tested in vitro for the binding affinity against muscarinic receptor subtype 3 (M3)
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 664.59, ALogP 6.57, HBA 4, HBD 1, PSA 72.96, QED 0.21
Compound (SMILES): COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: RBCPNDRFXKBOQT-CUNXSJBXSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 542.65, ALogP 3.04, HBA 7, HBD 3, PSA 138.87, QED 0.29
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC(C)C)C(C)C)c1
InChIKey: YGXQPSGGFNXMEK-MBSDFSHPSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 496.63, ALogP 2.3, HBA 7, HBD 3, PSA 131.03, QED 0.34
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2c(F)cccc2Cl)C(C)C)c1
InChIKey: RNMMZKILPCPBLO-LVXARBLLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 583.08, ALogP 3.64, HBA 7, HBD 3, PSA 131.03, QED 0.29
Compound (SMILES): COc1ccccc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: KAFDAJYQBQRJGM-CPJSRVTESA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 500.62, ALogP 2.84, HBA 6, HBD 3, PSA 121.8, QED 0.36
Compound (SMILES): Clc1ccc(CCNc2[nH]cnc3ncnc2-3)cc1
InChIKey: CJJBNRLUQJWYQK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 273.73, ALogP 2.61, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): Clc1cccc2c1C=C(CC1CN=CN1)CC2
InChIKey: MBYRWLFNVFMLCK-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 246.74, ALogP 3.06, HBA 2, HBD 1, PSA 24.39, QED 0.85
Compound (SMILES): CCOc1ccc(OCC(=O)O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: NQNOSUGXDKSHRE-DWACAAAGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 641.11, ALogP 3.49, HBA 8, HBD 4, PSA 168.33, QED 0.19
Compound (SMILES): C1=NCC(CC2=Cc3ccccc3CC2)N1
InChIKey: WNPGIHKSPQIODH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CCC1(c2c[nH]cn2)Cc2ccccc2C1
InChIKey: HSWPZIDYAHLZDD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: In vitro binding affinity was determined against NA (noradrenaline) reuptake site of rat in presence of [3H]nisoxetine radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 28.68, QED 0.81
Compound (SMILES): C1=C(CC2=NCCN2)CCc2ccccc21
InChIKey: WETRBJOSGIDJHQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCC(=O)O)CCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: HQKHAIXFILRCNW-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease-2 (MMP-2)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.54, ALogP 4.27, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): C1=NC[C@H](C[C@]23CCc4ccccc4C2C3)N1
InChIKey: UBVJBBCZXIOSMF-JDLVMGNASA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity for human alpha-2 adrenergic receptor expressed in CHO cell
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 226.32, ALogP 2.5, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1cccc2ccccc12)C(C)C)C(=O)NCc1ccccn1
InChIKey: VIIORGGCTLITHW-BPKZVAPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was evaluated for aspartyl protease inhibition selectivity relative to renin
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 796.03, ALogP 5.39, HBA 8, HBD 6, PSA 187.43, QED 0.06
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1
InChIKey: YILDJMOAQGSSRL-LVXARBLLSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibitory activity against caspase-7
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.69, ALogP 3.23, HBA 7, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 7910 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO Y224A mutant expressed in Escherichia coli BL21(DE3) using D-alanine as substrate after 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): Nc1ccc(N)c([N+](=O)[O-])c1
InChIKey: HVHNMNGARPCGGD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 153.14, ALogP 0.76, HBA 4, HBD 2, PSA 95.18, QED 0.35
Compound (SMILES): CCCSc1nsnc1C1=CCN(C)CC1
InChIKey: MRQUPRPEAWUIHE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro binding affinity towards Sigma receptor type 1 was determined by measuring its ability to displace [3H](+)-pentazocine from guinea pig brain membrane
Measurement: Ki = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 255.41, ALogP 2.76, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: MLDQJTXFUGDVEO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Average Binding Constant for STK18; NA=Not Active at 10 uM
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 464.83, ALogP 5.55, HBA 4, HBD 3, PSA 92.35, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]cnc2c1
InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1
InChIKey: LOTKRQAVGJMPNV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 186.1, ALogP 1.64, HBA 4, HBD 0, PSA 86.28, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]ncc2c1
InChIKey: WSGURAYTCUVDQL-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.02, ALogP 1.85, HBA 5, HBD 1, PSA 112.3, QED 0.5
Compound (SMILES): O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChIKey: CUARLQDWYSRQDF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 199.21, ALogP 2.85, HBA 2, HBD 0, PSA 43.14, QED 0.52