lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cl)cc1N(C)C(=O)c1cn(C2CCCCC2)c(=O)c2c1c1ccccc1n2C
InChIKey: WKOFDNBKJGELGK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 461.99, ALogP 6.24, HBA 4, HBD 0, PSA 47.24, QED 0.36
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@H]2CO/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](c3ccccc3)C=C[C@@H]2Oc2ccc(OC)cc2)cc1
InChIKey: SMPLMVXDHOOJOJ-WCUHRCRCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 719.83, ALogP 8.01, HBA 10, HBD 0, PSA 103.27, QED 0.05
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccccc4CN(C)C)cc23)cn1
InChIKey: PHKNDBAZJMAIPV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 384.49, ALogP 4.07, HBA 6, HBD 1, PSA 66.83, QED 0.54
Compound (SMILES): Cc1cc2oc(C(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)cc(=O)c2cc1C
InChIKey: SLAUQFRKXAGHSN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 467.5, ALogP 4.07, HBA 7, HBD 2, PSA 131.51, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(-c2cnc(C3CC3)o2)cc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YCCVSDBITTZRMF-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 427.5, ALogP 3.87, HBA 5, HBD 0, PSA 66.65, QED 0.62
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)nc2n3CCCCC2)cc1
InChIKey: ZHGWWGFZZIQIEB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.43, ALogP 3.7, HBA 4, HBD 1, PSA 56.15, QED 0.78
Compound (SMILES): CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@@H]12)c1csc(N)n1)C(=O)O.O.O.O.O.O
InChIKey: NMVPEQXCMGEDNH-VVHKILAWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 546.59, ALogP -1.3, HBA 11, HBD 3, PSA 191.22, QED 0.15
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3cc(Cl)ccc3C)nc2N)cc1OC
InChIKey: GKMAGTBSRFVHJN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.89, ALogP 4.68, HBA 7, HBD 2, PSA 86.47, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)cc1OC
InChIKey: ISKYFWJNSNZFDT-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.85, ALogP 2.37, HBA 7, HBD 1, PSA 91.16, QED 0.62
Compound (SMILES): CCCC(=O)C1=C(c2ccc(C)cc2)N(C(=O)CCC)n2cnnc2S1
InChIKey: NODQGWZIUWPDDA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.48, ALogP 3.69, HBA 6, HBD 0, PSA 68.09, QED 0.78
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4cccc(C#N)c4)nc4ccccc34)c2c1
InChIKey: ODQGYUFGQOBQKF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.49, ALogP 5.31, HBA 5, HBD 2, PSA 86.62, QED 0.39
Compound (SMILES): COc1cc(NC(=O)c2cc3ccc4cccnc4c3[nH]2)cc(OC)c1OC
InChIKey: VQVVALNCDATZMB-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.4, ALogP 3.99, HBA 5, HBD 2, PSA 85.47, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2nc(Nc3cccc(C(F)(F)F)c3)cc(C)c2c1
InChIKey: XVHVWVMUHLBXIA-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 435.45, ALogP 6.87, HBA 3, HBD 2, PSA 54.02, QED 0.37
Compound (SMILES): COc1ccc(CCNc2ncnc3c2cnn3-c2cc(Cl)ccc2C)cc1
InChIKey: SEGLVJFLHQLQFN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.88, ALogP 4.44, HBA 6, HBD 1, PSA 64.86, QED 0.52
Compound (SMILES): COc1ccc2nc(N3CCN(C(=O)CS(=O)(=O)c4ccc(C)cc4)CC3)sc2c1
InChIKey: IVWUBDOSOXXLCE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.57, ALogP 2.74, HBA 7, HBD 0, PSA 79.81, QED 0.6
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: ZDWVDMYRAFRXOR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 503.6, ALogP 5.2, HBA 6, HBD 2, PSA 105.56, QED 0.5
Compound (SMILES): CCn1c(SCCOc2ccccc2F)nc2ccccc21
InChIKey: IVVZSVKCBFYODY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.4, ALogP 4.37, HBA 4, HBD 0, PSA 27.05, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(C2Nc3ccccc3-c3cc(C)nn32)cc1
InChIKey: AUQVCALVNFDFDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.45, ALogP 4.68, HBA 4, HBD 1, PSA 33.09, QED 0.75
Compound (SMILES): Cc1ccc(CNC(=O)CCCCCn2c(=O)c3sccc3n(CC(=O)Nc3ccc(C)c(F)c3)c2=O)cc1
InChIKey: OGLZESXBFPHDFM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.66, ALogP 4.5, HBA 7, HBD 2, PSA 102.2, QED 0.27
Compound (SMILES): CC(=O)NCCNc1ncncc1-c1ccccc1C
InChIKey: RHKDIBLCCCXJOM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.34, ALogP 2, HBA 4, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(OC)cc2)c2ccccc2S1(=O)=O
InChIKey: QSAHJPFEVGKZEC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 493.54, ALogP 3.89, HBA 7, HBD 0, PSA 99.21, QED 0.35
Compound (SMILES): Cc1ccc(/N=N\c2ccc(N)cc2C)c(S(N)(=O)=O)c1
InChIKey: UFCBDPKSFCONKF-ZCXUNETKSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.38, ALogP 2.95, HBA 5, HBD 2, PSA 110.9, QED 0.67
Compound (SMILES): Nc1nc(S)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1.O
InChIKey: CEMWFPKZUAKCRS-GHTCGNRYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 299.31, ALogP -1.69, HBA 10, HBD 5, PSA 139.54, QED 0.33
Compound (SMILES): CCc1c(C)sc2c1CCN(C(=O)Nc1ccccc1C(=O)OC)C2c1ccc(OC)cc1
InChIKey: QUGNKYXZKUTKEB-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 464.59, ALogP 5.59, HBA 5, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COc1cccc(-c2ccc3ncnc(NCCc4c[nH]c5ccc(OC)cc45)c3c2)c1
InChIKey: PETXLFQWICXLKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: OZGXPIAXYKVDGF-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.47, ALogP 5.76, HBA 3, HBD 1, PSA 34.03, QED 0.48
Compound (SMILES): Cc1cccc(OCC(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)c1C
InChIKey: STLVFEXXEZFXGY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.5, ALogP 4.57, HBA 4, HBD 0, PSA 45.92, QED 0.56
Compound (SMILES): COc1cccc(-n2c(/C=C/c3ccccc3O)nc3ccccc3c2=O)c1
InChIKey: JBNLZYZHPDVSKU-BUHFOSPRSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.41, ALogP 4.27, HBA 5, HBD 1, PSA 64.35, QED 0.58
Compound (SMILES): COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O
InChIKey: OBRZWGUUEBAZNK-KTDBXEOASA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 563.56, ALogP 2.13, HBA 11, HBD 4, PSA 163.06, QED 0.26
Compound (SMILES): O=C(Oc1ccccc1)N1CCC2(CC1)CCN(c1ccccc1)CC2
InChIKey: BZPWJTVMDYTJDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.46, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1nc2nncn2c(NCc2ccc(F)cc2)c1C
InChIKey: JFALNYBLNUVUPL-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.3, ALogP 2.49, HBA 5, HBD 1, PSA 55.11, QED 0.79
Compound (SMILES): O=c1c(-c2ccc(F)cc2)nc2cnc(Oc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: ZWHSJOYDAPQRPF-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 3.96, HBA 7, HBD 0, PSA 79.13, QED 0.49
Compound (SMILES): Cc1c(Cl)ccc2sc(N3CCN(C(=O)CCS(=O)(=O)c4ccc(F)cc4)CC3)nc12
InChIKey: YTNGYXFCDIXCTA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 482, ALogP 3.91, HBA 6, HBD 0, PSA 70.58, QED 0.52
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)c3ccccc3C)s2)c1
InChIKey: FTPFVOQJKPIXIS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.5, ALogP 3.23, HBA 6, HBD 1, PSA 92.26, QED 0.66
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cc3sccc3n2Cc2ccc(F)cc2)cc1
InChIKey: SDWTWFZKNNCQNK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.47, ALogP 5.1, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): Oc1cc(OCc2ccccc2)ccn1
InChIKey: DOVNUEPFPBWTSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 11510 nM (pChEMBL 4.940000057220459)
Descriptors: MW 201.22, ALogP 2.37, HBA 3, HBD 1, PSA 42.35, QED 0.83
Compound (SMILES): COc1ccccc1C(=O)OCc1cc(=O)n2c(C)csc2n1
InChIKey: HMVAVEVINBNXTQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 330.37, ALogP 2.43, HBA 7, HBD 0, PSA 69.9, QED 0.69
Compound (SMILES): Cc1ccc(NC(=O)c2cnn3c2NC(c2ccccc2)=CC3c2ccccc2)cc1
InChIKey: CRSTZQWHLXSUAJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 406.49, ALogP 5.5, HBA 4, HBD 2, PSA 58.95, QED 0.47
Compound (SMILES): COc1ccc(-c2oc3cccnc3c2C#CCO)cc1
InChIKey: BSENJWREILNPKT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 279.3, ALogP 2.85, HBA 4, HBD 1, PSA 55.49, QED 0.73
Compound (SMILES): O=C(CNCc1ccccc1)NCCCN1CCCC1=O.O=C(O)C(=O)O
InChIKey: IMNUVWQRAVIOAD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.38, ALogP 0.9, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cccc(F)c3)s2)cc1
InChIKey: WJJGVOFUPNCYJT-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.45, ALogP 4.08, HBA 6, HBD 1, PSA 64.11, QED 0.66
Compound (SMILES): CCn1c(=O)c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)c3ccc(Cl)cc3)cc21
InChIKey: PKZYQKCZHISSSQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 44.7 nM (pChEMBL 7.349999904632568)
Descriptors: MW 454.96, ALogP 4.1, HBA 6, HBD 1, PSA 76.34, QED 0.59
Compound (SMILES): CCCn1c(C2CCCN2c2nc(-c3ccc(C)cc3)cs2)nc2ccccc21
InChIKey: URMNNYKLYCWVQT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 402.57, ALogP 6.22, HBA 5, HBD 0, PSA 33.95, QED 0.4
Compound (SMILES): c1ccc2c(N3CCOCC3)nc(-c3ccoc3)nc2c1
InChIKey: UJUDVTFDRDPLOW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 281.32, ALogP 2.73, HBA 5, HBD 0, PSA 51.39, QED 0.72
Compound (SMILES): Cc1cccc(-c2nc(C[S+]([O-])CC(=O)NC3CCCC(C)C3C)c(C)o2)c1
InChIKey: CAYQJFAJADNEHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 402.56, ALogP 4.15, HBA 4, HBD 1, PSA 78.19, QED 0.74
Compound (SMILES): Cc1nn(C(=O)c2ccccc2F)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: VRDTWCNAOXQXKW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 367.4, ALogP 1.35, HBA 6, HBD 0, PSA 81.5, QED 0.82
Compound (SMILES): Cc1ccc(CNC(=O)Cn2ccn(-c3ccc(F)c(F)c3)c(=O)c2=O)cc1
InChIKey: HDMNBVNCGIQFBA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.37, ALogP 1.9, HBA 5, HBD 1, PSA 73.1, QED 0.68
Compound (SMILES): Cc1cccc(C(=O)Nc2cc3c(cc2C)n(C)c(=O)n3C)c1
InChIKey: GBESIODYLUPEOO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 309.37, ALogP 2.75, HBA 4, HBD 1, PSA 56.03, QED 0.79
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3oc(=O)c4ncn(C)c4c3c2)cc1C
InChIKey: KZWHTKKQJSWVJX-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 383.43, ALogP 3.1, HBA 6, HBD 1, PSA 94.2, QED 0.55
Compound (SMILES): COCC(=O)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: QJDMDYUXQFOAHE-SFHVURJKSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 438.41, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: WCHSYYWYGRBQMA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 76340 nM (pChEMBL 4.119999885559082)
Descriptors: MW 403.41, ALogP 3.19, HBA 6, HBD 1, PSA 80.54, QED 0.73
Compound (SMILES): CN(C)c1ncnc2ccc(-c3cccnc3)cc12
InChIKey: SLHDOZUBVHFHNN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 250.31, ALogP 2.76, HBA 4, HBD 0, PSA 41.91, QED 0.7
Compound (SMILES): Cc1ccc(CNS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1
InChIKey: KQJWSDRJVNCPBW-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.79, ALogP 2.05, HBA 5, HBD 2, PSA 97.64, QED 0.87
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12
InChIKey: CYDMQBQPVICBEU-CMYLWPPDSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.89, ALogP 0.44, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): CCc1ccc(-n2c(SCc3cccc(F)c3)nc3[nH]ncc3c2=O)cc1
InChIKey: YKXLSDLNDNMEDU-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.45, ALogP 4.1, HBA 5, HBD 1, PSA 63.57, QED 0.42
Compound (SMILES): Cc1ccc2c(=O)cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)oc2c1
InChIKey: VVAGFDIPNXGAHI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 464.5, ALogP 3.56, HBA 7, HBD 2, PSA 131.26, QED 0.46
Compound (SMILES): O=C(CCCN1C=C[C@@H](n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: NDNUAUXWPVQUQH-GOSISDBHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.44, ALogP 3.89, HBA 4, HBD 1, PSA 58.1, QED 0.66
Compound (SMILES): CC[C@@H](c1ccccc1)n1c(=O)n2n(c1=O)[C@H]1[C@H](O)[C@H]3O[C@@H]3/C(=N/OC/C=C(\C)CCC=C(C)C)[C@@H]1CC2
InChIKey: CLSRGFCFQWSMKX-VNWHGDAASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.65, ALogP 3.58, HBA 9, HBD 1, PSA 103.28, QED 0.23
Compound (SMILES): COc1ccc(CNc2ncnc3c2cnn3-c2ccc(Cl)cc2)cc1
InChIKey: JUSBSASPLOESCJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 365.82, ALogP 4.09, HBA 6, HBD 1, PSA 64.86, QED 0.58
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3ccsc3)c12
InChIKey: DBCSPALPUCNROA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of GFP-fused Huntingtin protein Q103/Q25 mutant (unknown origin) expressed in human PC12 cells assessed as protection against cell death incubated for 48 hrs by Cytox-Glo based protease release HTT f3(pro) method
Measurement: AC50 = 7940 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.44, ALogP 3.09, HBA 9, HBD 0, PSA 69.38, QED 0.54
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2c(C)nc3sc(CC)nn3c2=O)cc1
InChIKey: QLHSPQNJNIMALI-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 378.48, ALogP 2.39, HBA 7, HBD 1, PSA 93.43, QED 0.74
Compound (SMILES): Cc1ccc(CNC(=O)CN2N=C(c3ccc(C)cc3)CCC2=O)cc1
InChIKey: MAQNUFUHWGPCII-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.43, ALogP 2.95, HBA 3, HBD 1, PSA 61.77, QED 0.9
Compound (SMILES): CCCCn1cc2c(c1-c1ccc(Br)cc1)c(=O)n(C)c(=O)n2C
InChIKey: LNBZUANYCYNNIW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 390.28, ALogP 3.27, HBA 5, HBD 0, PSA 48.93, QED 0.69
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccc(F)cc3)[nH]2)c(OC)c1C
InChIKey: BRBCZVKTIDMPOE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.44, ALogP 5.88, HBA 3, HBD 1, PSA 47.14, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)c2c1
InChIKey: YTIXIIYAQHCWHE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 578.11, ALogP 6.1, HBA 6, HBD 2, PSA 101.48, QED 0.28
Compound (SMILES): CN(C)CCNc1ncnc2sc(-c3ccccc3)cc12
InChIKey: OWSNUUWZYRMBCB-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 298.42, ALogP 3.33, HBA 5, HBD 1, PSA 41.05, QED 0.78
Compound (SMILES): O=C(OCc1cc(=O)oc2cc(O)ccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: RHXIMIKIXSYIAA-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91170 nM (pChEMBL 4.039999961853027)
Descriptors: MW 463.44, ALogP 2.02, HBA 8, HBD 1, PSA 123.35, QED 0.45
Compound (SMILES): CN(C)C(=O)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: PQNMQNBPZGIICI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.03, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): COc1cc(C(=O)Nc2ccc3nn(-c4ccc(F)cc4)nc3c2)cc(OC)c1OC
InChIKey: SCVXUZALFYWQGU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.42, ALogP 3.84, HBA 7, HBD 1, PSA 87.5, QED 0.51
Compound (SMILES): CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)[C@@]1(O)CCc1ccoc1
InChIKey: XDYGCIOWNPNVIH-IPNZSQQUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.44, ALogP 4.3, HBA 3, HBD 1, PSA 50.44, QED 0.9
Compound (SMILES): Cc1ccc(-c2nnc(Nc3cccc(O)c3)c3ccccc23)cc1S(=O)(=O)N1CCCCC1
InChIKey: VGBFSXKEXQYJIG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 474.59, ALogP 5.23, HBA 6, HBD 2, PSA 95.42, QED 0.41
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(F)cc1F
InChIKey: MMOIDNMZCSZQHF-DHZHZOJOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 500.5, ALogP 6.01, HBA 6, HBD 0, PSA 62.58, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2nc(N(C)C)c3ccccc3n2)cc1
InChIKey: OOYXSJHBCIVUOE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 292.39, ALogP 3.43, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): CC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2ccccc2O1
InChIKey: RKWHVPIRQXGNGD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 421.54, ALogP 3.85, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)Nc3c(C)cc(C)cc3C)c(C)o2)c1
InChIKey: HBWCZDOPYNJZPQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.54, ALogP 4.14, HBA 6, HBD 1, PSA 98.5, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CCN(c1ncccn1)CC2
InChIKey: ZOYMMCDMZBCXKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.4, ALogP 2.59, HBA 5, HBD 0, PSA 62.47, QED 0.85
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIKey: CCRPWYSFGYVRSY-FMIVXFBMSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.24, ALogP 5.5, HBA 4, HBD 2, PSA 103.33, QED 0.41
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O
InChIKey: HZLLPKZUTFWALN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.93, ALogP 4.7, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): COc1ccc(CCNC(=O)CN2C(=O)COc3ccc(C)cc32)cc1OC
InChIKey: XASFYQFLGVMALB-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 384.43, ALogP 2.1, HBA 5, HBD 1, PSA 77.1, QED 0.79
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(Cc4cccs4)c3n2)CC1
InChIKey: BZYDIULSKKSFLL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.51, ALogP 2.99, HBA 8, HBD 0, PSA 67.15, QED 0.47
Compound (SMILES): O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(OCc3ccccc3)c2)N1CCO
InChIKey: FBZWOXAVQVJGPI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 441.49, ALogP 3.9, HBA 5, HBD 3, PSA 98.68, QED 0.4
Compound (SMILES): Cn1cnnc1SCC(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: CFKDEUNGHFBINR-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.33, ALogP 0.91, HBA 9, HBD 1, PSA 115.84, QED 0.5
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(C3CC3)cc(C(=O)Nc3cccc(F)c3)c12
InChIKey: QKZQBERJCTWJSU-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 386.43, ALogP 5, HBA 4, HBD 1, PSA 59.81, QED 0.54
Compound (SMILES): Cc1nn(C(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1S(=O)(=O)N1CCOCC1
InChIKey: PBZCOXBAOWMJJO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 408.44, ALogP 1.43, HBA 8, HBD 0, PSA 124.64, QED 0.55
Compound (SMILES): CCN1C(=O)c2ccccc2Sc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc21
InChIKey: DCKWUDXCTROKIX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 448.54, ALogP 5.02, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CC(=O)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: KLFHEZZTTUTDQU-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.39, ALogP 2.92, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): O=C(c1cnccn1)N1CCC2(CCCN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIKey: NBPPWWHRJXBDGQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.56, ALogP 4.58, HBA 4, HBD 0, PSA 49.33, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)N2CC[C@@]3(CCCN(C(=O)c4ccncc4)C3)C2)cc1
InChIKey: KWIBNYAZBOWRRY-JOCHJYFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 394.48, ALogP 3.25, HBA 4, HBD 1, PSA 74.77, QED 0.87
Compound (SMILES): O=C(O)C(F)(F)F.Oc1cc(NCCc2cccnc2)cc2cccnc12
InChIKey: IVGIMCNYFDQQRZ-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 265.32, ALogP 2.99, HBA 4, HBD 2, PSA 58.04, QED 0.76