lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: HSCJRCZFDFQWRP-JZMIEXBBSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Agonist activity at human P2Y14 receptor expressed in human COS7 cells
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 566.3, ALogP -4.79, HBA 16, HBD 9, PSA 296.99, QED 0.13
Compound (SMILES): CC1(C)CC(NC(=O)/C=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)CC(C)(C)N1[O]
InChIKey: QZOKPZADMFTRFL-JXMROGBWSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of VHR
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 427.48, ALogP 3.85, HBA 5, HBD 3, PSA 122.91, QED 0.62
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1
InChIKey: LZMOSYUFVYJEPY-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of PKBbeta (unknown origin) using (HARKRERTYSFGHHA) as substrate incubated for 4 hours
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 337.85, ALogP 4.4, HBA 2, HBD 2, PSA 40.71, QED 0.74
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1b expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C18 (SINGLE PROTEIN), Homo sapiens
UniProt: P33260
Assay: Inhibition of human CYP2C18 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): Cc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: WBDSXISQIHMTGL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 234.3, ALogP 4.05, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of human PLK3
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): Cn1c(S)nc2ccccc21
InChIKey: CDNHLXOFELOEOL-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 164.23, ALogP 1.86, HBA 3, HBD 1, PSA 17.82, QED 0.59
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CN(C)CCNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: NIJFRYNRMDOHQG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 416.93, ALogP 3.05, HBA 5, HBD 2, PSA 70.13, QED 0.61
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Activity at human recombinant mGluR5 expressed in L(tk-) cells assessed as inhibition of glutamate-induced calcium release
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human muscarinic M4 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells
Measurement: Ki = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human cloned muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 expressed in mouse myeloma cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RKPUOYPULMDEJF-ZOSWCECTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human opioid gamma receptor expressed in CHO cells assessed as inhibition of DAGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 835.14, ALogP 8.49, HBA 9, HBD 2, PSA 108.77, QED 0.1
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)Oc1ccc2c(c1)[C@@]13CCCCC1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: VOTCBKOYCAMWBJ-CELWHGEPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human opioid gamma receptor expressed in CHO cells assessed as inhibition of DAGO-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 819.1, ALogP 8.31, HBA 9, HBD 1, PSA 105.61, QED 0.11
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor (alpha-1/beta) (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 beta expressed in HEK293 cells assessed as inhibition of glycine-induced current at -50mV holding potential by whole cell patch-clamp method
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of cloned (from RNA) human inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): NC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CN1
InChIKey: IUFRDGFKAVLPFZ-CSMHCCOUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of eNOS
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 330.35, ALogP -3.48, HBA 7, HBD 6, PSA 203.79, QED 0.09
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Shiga toxin subunit A (SINGLE PROTEIN), Shigella dysenteriae
UniProt: Q9FBI2
Assay: Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-based thermal shift assay
Measurement: Ki = 10880 nM (pChEMBL 4.960000038146973)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): N=C(N)Nc1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: NAGIDXZSUSERRK-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 220.19, ALogP 0.78, HBA 4, HBD 4, PSA 133.72, QED 0.26
Compound (SMILES): Clc1ccc(C2(c3ccc(-c4ncnc5[nH]cnc45)cc3)CCNCC2)cc1
InChIKey: HPWBHQIUIBFTQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.89, ALogP 4.34, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: DKOABVBSZAEDPP-IFLLZMBLSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5R expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 965.13, ALogP 0.2, HBA 10, HBD 10, PSA 311.57, QED 0.09
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 expressed in Sacchrosomes using 3-cyano-7-ethoxycoumarin as substrate by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin)
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): COc1c(O)cc2c3c(cc4ccc(O)cc4c13)NC2=O
InChIKey: PFXGXKFPTAJYHV-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora 2 kinase
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 281.27, ALogP 2.98, HBA 4, HBD 3, PSA 78.79, QED 0.6
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat brain P2 membrane after 45 mins by beta counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Agonist activity at human muscarinic M3 receptor expressed in CHO cells
Measurement: EC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07727
Assay: Displacement of [3H]strychnine from glycine receptor alpha 1 in rat brain synaptic membranes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of cloned (from RNA) human endothelial constitutive Endothelial nitric oxide synthase (heNOS)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-]
InChIKey: RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: CAHMJFODGBXCBM-ZHACJKMWSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 233.27, ALogP 3.45, HBA 2, HBD 0, PSA 40.86, QED 0.6
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-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 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(NCN3C(=O)NC(=O)C(=O)C3=O)cc2)cc1
InChIKey: JPOVFEACCADFBU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 402.39, ALogP 0.12, HBA 8, HBD 3, PSA 155.74, QED 0.47
Compound (SMILES): CC(C)(CN)SCc1ccccc1
InChIKey: IISAYOQSSFFIFU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.33, ALogP 2.66, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52
Compound (SMILES): COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
InChIKey: BZMXPSQKENOGDN-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 436.51, ALogP 1.96, HBA 6, HBD 2, PSA 96.43, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3
InChIKey: RUZIUYOSRDWYQF-HNNXBMFYSA-N
Target: Protein tyrosine phosphatase receptor type C-associated protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14761
Assay: In vitro inhibitory activity against recombinant CD45 protein tyrosine phosphatase
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 355.43, ALogP 3.47, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br
InChIKey: UVSVTDVJQAJIFG-VURMDHGXSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant BTK
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.01, ALogP 3.51, HBA 3, HBD 2, PSA 73.12, QED 0.48
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: DBDVPOWGJBLQMN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 485.05, ALogP 4.61, HBA 5, HBD 2, PSA 70.13, QED 0.38
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
InChIKey: KZCCOJSSVNZXEE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.95, ALogP 3.15, HBA 5, HBD 1, PSA 61.34, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at human muscarinic M4 receptor expressed in CHO cells
Measurement: EC50 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: QMGVPVSNSZLJIA-FVWCLLPLSA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Displacement of [3H]strychnine from recombinant human glycine receptor alpha 1 expressed in HEK293 cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 334.42, ALogP 2.09, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): N=C(NCCC[C@H](N)C(=O)O)N[N+](=O)[O-]
InChIKey: MRAUNPAHJZDYCK-BYPYZUCNSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 219.2, ALogP -1.52, HBA 5, HBD 5, PSA 154.37, QED 0.12
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: XNLFHCPVTULKIV-VAWYXSNFSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1
InChIKey: MJYUMWOKEJNYEM-FMIVXFBMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.31, ALogP 3.54, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1
InChIKey: ZLMXAJNIWFZZSH-JXMROGBWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3O)ccc(O)c12
InChIKey: HMNLBODGLBXMJO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 512.75, ALogP 5.63, HBA 6, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1occc12
InChIKey: NQNOTBRHBRJKKH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6 expressed in Sacchrosomes by fluorescence based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 262.26, ALogP 4.21, HBA 3, HBD 0, PSA 43.35, QED 0.52