lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccc5c(c4)OCO5)ncn3)c2c1
InChIKey: MHOMKWXIZDGSNU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.43, ALogP 4.02, HBA 6, HBD 2, PSA 81.29, QED 0.52
Compound (SMILES): COc1cccc(-c2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(-c3ccc(C)cc3)[nH]2)c1
InChIKey: BRYBSCUNKIVSLO-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 487.58, ALogP 5.56, HBA 6, HBD 2, PSA 85.47, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)CN1C(=O)NC3(CCC(C)CC3)C1=O)CC2
InChIKey: KHKISOHORYRTKH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  13356 nM (pChEMBL 4.874000072479248)
Descriptors: MW 415.49, ALogP 2.09, HBA 5, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): Oc1ccc(N=Nc2ccccc2)o1
InChIKey: DCKAMYOOABZMCH-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 188.19, ALogP 3.4, HBA 4, HBD 1, PSA 58.09, QED 0.73
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)[nH]c3C2=N1.Cl
InChIKey: JAUSHKIWPLHBCN-RFVHGSKJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): NC(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIKey: QXWYKJLNLSIPIN-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 213.19, ALogP -0.46, HBA 5, HBD 5, PSA 124.01, QED 0.43
Compound (SMILES): Nc1nc(SCC(=O)c2ccc(Br)cc2)c2nc[nH]c2n1
InChIKey: QCIUQGMYQZLWQV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 364.23, ALogP 2.67, HBA 6, HBD 2, PSA 97.55, QED 0.42
Compound (SMILES): CC(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
InChIKey: BGTMUUDAXLQBCJ-MRXNPFEDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.37, ALogP 2.53, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): COc1cc(/C=C/c2nc(C#N)c(NC(C)c3ccccc3)o2)cc(OC)c1OC
InChIKey: IEBHLILFKVHTRB-ZHACJKMWSA-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 405.45, ALogP 4.92, HBA 7, HBD 1, PSA 89.54, QED 0.57
Compound (SMILES): CCN(CC)CCCn1c(-c2ccccc2)nc2c(N(CCOC)CCOC)nc(C)nc21
InChIKey: UQEVNHDGPHNMHO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.62, ALogP 3.63, HBA 8, HBD 0, PSA 68.54, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[nH]c1c(C)nccc12.Cl
InChIKey: VNPLYCKZIUTKJM-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  14390 nM (pChEMBL 4.8420000076293945)
Descriptors: MW 212.25, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.67
Compound (SMILES): Cn1c(=O)c(C(=O)COC(=O)c2cc(C(F)(F)F)nc3ccccc23)c(N)n(Cc2ccccc2)c1=O
InChIKey: NQVQAXVAYLRDHN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.44, ALogP 2.78, HBA 9, HBD 1, PSA 126.28, QED 0.31
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(Cc4ccccc4)n3-c3ccccc3)n2)cc1OC
InChIKey: OFXIZINTSOFLAD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 485.57, ALogP 5.22, HBA 9, HBD 0, PSA 88.09, QED 0.26
Compound (SMILES): CCCN(CCC)c1nc(-c2ccccn2)nc2ccccc12
InChIKey: CUPVITJALNDBTF-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.41, ALogP 4.32, HBA 4, HBD 0, PSA 41.91, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCSc1ccccc1
InChIKey: BYUIXCDIRNBWLK-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 297.38, ALogP 3.47, HBA 3, HBD 0, PSA 37.38, QED 0.48
Compound (SMILES): Cc1cc2oc(C(=O)N(Cc3ccc(N(C)C)cc3)Cc3ccco3)c(C)c2cc1Cl
InChIKey: PPUDNSIDHWHEDR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 436.94, ALogP 6.2, HBA 4, HBD 0, PSA 49.83, QED 0.36
Compound (SMILES): CCC(=O)O[C@@](Cc1ccccc1)(c1ccccc1)[C@@H](C)CN(C)C.O=S(=O)(O)c1ccc2ccccc2c1
InChIKey: VZPXFHVJUUSVLH-VNJAQMQMSA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 339.48, ALogP 4.28, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccccc1Cl
InChIKey: OZQLNOWNBMHQNF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 366.78, ALogP 5.54, HBA 3, HBD 1, PSA 55.13, QED 0.52
Compound (SMILES): CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: AVZWBQWRTKJWDG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 427.91, ALogP 4.66, HBA 3, HBD 1, PSA 61.77, QED 0.77
Compound (SMILES): CCCCOc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1
InChIKey: ZRMLYBGWEWXDIU-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 406.53, ALogP 5.37, HBA 4, HBD 0, PSA 45.92, QED 0.42
Compound (SMILES): COC(=O)N1CCC2(CCCN(Cc3ccccc3OC)C2)CC1
InChIKey: PAJSQIJTMBSDHL-UHFFFAOYSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.44, ALogP 3.14, HBA 4, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCCCC(=O)Oc1ccc2oc(-c3ccc(OC)cc3)cc(=O)c2c1
InChIKey: KCQITLRGFOWZNZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.39, ALogP 4.56, HBA 5, HBD 0, PSA 65.74, QED 0.48
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C)c3n2)CC1
InChIKey: SXZYGUZLOGCBGW-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.84, ALogP 1.8, HBA 7, HBD 0, PSA 67.15, QED 0.68
Compound (SMILES): Cc1ccc(C(C)C)c(OCCSc2nc3ccccc3n2CC(O)CO)c1
InChIKey: ITHIRNVMXXGEOM-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 400.54, ALogP 3.99, HBA 6, HBD 2, PSA 67.51, QED 0.42
Compound (SMILES): CCC1CN(C(=O)N2CCC(C(=O)NCCCc3ccccc3)CC2)c2ccccc2O1
InChIKey: VFYNNAXVFDGLMO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 435.57, ALogP 4.25, HBA 3, HBD 1, PSA 61.88, QED 0.69
Compound (SMILES): CC(=O)N1CCCC1c1nc2ccccc2n1Cc1ccccc1C
InChIKey: DHHHONGAUOAGCT-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.44, ALogP 4.08, HBA 3, HBD 0, PSA 38.13, QED 0.72
Compound (SMILES): Cc1cc(OC(C)C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)ccc1Cl
InChIKey: IVWAKVKHUXEHAS-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 426.94, ALogP 5.3, HBA 4, HBD 0, PSA 45.92, QED 0.49
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(C)C)c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1
InChIKey: HSDHQAMFIJABMJ-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 473.98, ALogP 5.57, HBA 5, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1ccc(Cn2ccc3nc(C)c(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1
InChIKey: OCXPEXPTIUZOTR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.47, ALogP 3.83, HBA 5, HBD 1, PSA 73.22, QED 0.5
Compound (SMILES): CC[C@H](c1ccccc1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIKey: QNAPXTXFAOYBQN-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.51, ALogP 6.53, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): C[C@@]12C=Cc3occc3C1CC[C@@]13C[C@@H](CCC12)[C@@](O)(CO)C3
InChIKey: JEKMKNDURXDJAD-JUKDXYPLSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.42, ALogP 3.72, HBA 3, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC2(CC1)CCN(c1cccc(-c3ccccc3)c1)CC2
InChIKey: FRJLMLYUIZNDCY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.56, ALogP 5.48, HBA 4, HBD 0, PSA 49.58, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1
InChIKey: PNTPVMLCAGZNAA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.37, ALogP 4.98, HBA 3, HBD 1, PSA 66.48, QED 0.56
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: KAQBCCLJBPLSGS-IQGXZWDMSA-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 606.72, ALogP 4.4, HBA 7, HBD 0, PSA 93.97, QED 0.26
Compound (SMILES): COC(=O)CNC(=O)[C@@]1(C)C=C[C@@H](Cc2ccccc2)N1C(C)=O
InChIKey: SKDXVOLAESEZQL-MAUKXSAKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 330.38, ALogP 1.06, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CCC(C)C1O[C@]2(C=CC1C)CC1CC(C/C=C(\C)[C@H](OC3CC(OC)C(O[C@H]4CC(OC)[C@@H](O)C(C)O4)C(C)O3)[C@@H](C)/C=C/C=C3\COC4C(O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2
InChIKey: RRZXIRBKKLTSOM-OONFELHKSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 873.09, ALogP 5.38, HBA 14, HBD 3, PSA 170.06, QED 0.21
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(Cl)c1O
InChIKey: YHCAAJLICRLOSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.87, ALogP 4.19, HBA 6, HBD 2, PSA 84.86, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2F)c([N+](=O)[O-])c1
InChIKey: UFSBFVZQJZMIOU-SVNGYHJRSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 348.24, ALogP -0.34, HBA 9, HBD 3, PSA 165.43, QED 0.48
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3Cc3cccc(C)c3)CC2=O)cc1
InChIKey: FRHCONGRODCGJI-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 425.53, ALogP 5.31, HBA 4, HBD 0, PSA 47.36, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@H](C)[C@@H](NS(=O)(=O)c3ccc(C)cc3)COC(=O)C/C=C\[C@@H]2C)cc1
InChIKey: LNXPTLKVQXCROH-DXSXKUASSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 618.77, ALogP 3.56, HBA 8, HBD 2, PSA 144.94, QED 0.37
Compound (SMILES): COc1cccc(C(=O)Nc2ccc3nc4n(c(=O)c3c2)CCCCC4)c1
InChIKey: CGDOQVOTURWVET-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 3.38, HBA 5, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCOC)c2n1
InChIKey: HERUFJJLAVAWCZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.43, ALogP 2.05, HBA 7, HBD 1, PSA 81.93, QED 0.67
Compound (SMILES): CC(C)CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]3CC[C@H]12
InChIKey: MPCQIKPKBIYEQZ-NGJIAKMUSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.51, ALogP 1.7, HBA 8, HBD 2, PSA 117.89, QED 0.51
Compound (SMILES): CC1CCC(Nc2nc3c(-c4cccc(C(F)(F)F)c4)nnn3c3ccccc23)CC1
InChIKey: ABPVGQKSLXMXQX-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 425.46, ALogP 5.95, HBA 5, HBD 1, PSA 55.11, QED 0.44
Compound (SMILES): Cc1ccccc1-c1nccc(NCCN2CCOCC2)n1
InChIKey: MREAYIZHHJQCLJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CCn1c(C(=O)N2CCCC(C(=O)N3CCN(c4ccccc4)CC3)C2)cc2sccc21
InChIKey: KPGHFXPVTMHXNY-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 450.61, ALogP 3.92, HBA 5, HBD 0, PSA 48.79, QED 0.61
Compound (SMILES): CCc1ccc(C2=CC(c3cccc(C)c3)n3c(nc4ccccc43)N2)cc1
InChIKey: RNBKDPYJXRFXFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.48, ALogP 5.96, HBA 3, HBD 1, PSA 29.85, QED 0.49
Compound (SMILES): COc1ncc2ncc(=O)n(Cc3cccs3)c2n1
InChIKey: LDCPHMKKIRCPAD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.31, ALogP 1.3, HBA 7, HBD 0, PSA 69.9, QED 0.72
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2onc3c2CCCC3)cc1
InChIKey: IKVPOOCLAYHDFK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.39, ALogP 3.98, HBA 4, HBD 1, PSA 64.36, QED 0.82
Compound (SMILES): COc1ccc([C@]23Cc4ccccc4[C@H](O2)C2=C(O3)C(=O)c3ccccc3C2=O)cc1
InChIKey: FRGJDEVZQFMGDX-AZGAKELHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.43, ALogP 4.53, HBA 5, HBD 0, PSA 61.83, QED 0.62
Compound (SMILES): COC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIKey: KWXRMXZATIZVKB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 492.55, ALogP 4.88, HBA 7, HBD 0, PSA 106.78, QED 0.37
Compound (SMILES): COc1ccc(O[C@H]2C=C[C@@H](c3ccccc3)O[C@@H]2CO/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)cc1
InChIKey: RESCOTKXESVTGC-DXWMZQLYSA-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 541.69, ALogP 6.39, HBA 7, HBD 0, PSA 65.41, QED 0.17
Compound (SMILES): N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(OCc3ccccc3)nc21
InChIKey: WIASDSSQCJNBPE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.46, ALogP 3.46, HBA 7, HBD 0, PSA 93.69, QED 0.44
Compound (SMILES): Cc1oc(-c2ccccc2Cl)nc1CSc1nncn2c1cc1occc12
InChIKey: YAWUQPZTOCVNKY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 396.86, ALogP 5.38, HBA 7, HBD 0, PSA 69.36, QED 0.38
Compound (SMILES): COc1cccc(CCNC(=O)c2c(O)nc3c(C)cccn3c2=O)c1
InChIKey: HYNZLWSSGKRZLQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 353.38, ALogP 1.69, HBA 6, HBD 2, PSA 92.93, QED 0.73
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc(F)c(S(=O)(=O)NC2CCCCC2)c1
InChIKey: LAIDODQELJBUQB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.34, ALogP 5, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nc4cc(C)ccc4[nH]3)o2)cc1
InChIKey: RDDFHTFRYWRJAD-QGOAFFKASA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 397.43, ALogP 5.37, HBA 5, HBD 1, PSA 91.91, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCCC3)cn2C)CC1
InChIKey: QXWGAGBMPFHVRY-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 479.05, ALogP 3.51, HBA 5, HBD 0, PSA 65.86, QED 0.67
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIKey: KCRKNXMAIHXDOP-SAMMEDMISA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.47, ALogP 5.79, HBA 3, HBD 1, PSA 55.4, QED 0.54
Compound (SMILES): C=CC[C@@H]1C=C[C@@H](O/N=C\c2ccc(C(=O)N3[C@H](c4ccc(C)cc4)[C@@H](C)CC[C@H]3C(=O)OC)cc2)[C@@H](CO)O1
InChIKey: QLADREMRYAWKAH-WZZKQQDRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 546.66, ALogP 4.76, HBA 7, HBD 1, PSA 97.66, QED 0.21
Compound (SMILES): O=C(Oc1ccccc1)N1CCC[C@@]2(CCN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)C1
InChIKey: CJVMKCXDFCXPLN-QFIPXVFZSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 486.46, ALogP 6.21, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C4CC4)c3n2)c1
InChIKey: DRDUOSONYJVUJN-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.48, ALogP 4.06, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): COc1cccc(OCc2nc3ccccc3n2Cc2ccccc2C)c1
InChIKey: JCVDKJBTPUIUBV-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 358.44, ALogP 4.98, HBA 4, HBD 0, PSA 36.28, QED 0.49
Compound (SMILES): CCOc1ccccc1Nc1nc(-c2cccc(Cl)c2)c2c(n1)-c1ccccc1OC2
InChIKey: BAPXYSWGFYDJQF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 429.91, ALogP 6.5, HBA 5, HBD 1, PSA 56.27, QED 0.39
Compound (SMILES): CCCCC[C@H](O)/C=C\[C@H]1[C@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O.COC(N)(CO)CO
InChIKey: RLFNJGOHWGRCER-VLRJYCFCSA-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 475.62
Compound (SMILES): CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c3c(c2c1)CCCCC3
InChIKey: IDENQBAHTUHXJG-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.5, ALogP 4.26, HBA 2, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): COc1cccc(CNC(=O)Cn2nc(-c3ccc(Cl)cc3)ccc2=O)c1
InChIKey: JMUYXFZEUYGIHX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 383.84, ALogP 2.89, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): CCCc1cc(=O)oc2c3c(cc(OCC(=O)N4CCC[C@H]4C(=O)O)c12)OC(C)(C)CC3
InChIKey: OTYODNIZJWSDRE-INIZCTEOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 443.5, ALogP 3.3, HBA 6, HBD 1, PSA 106.28, QED 0.68
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)c2)CC(C)(C)N1
InChIKey: KALVJXPMWHRHML-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 10349 nM (pChEMBL 4.989999771118164)
Descriptors: MW 540.13, ALogP 5.77, HBA 4, HBD 2, PSA 78.51, QED 0.4
Compound (SMILES): CC(=O)Oc1c(-c2ccccc2)oc2c(CC=C(C)C)c3c(c(OC(C)=O)c2c1=O)C=CC(C)(C)O3
InChIKey: IIKLIRVROMFZGV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 488.54, ALogP 6, HBA 7, HBD 0, PSA 92.04, QED 0.25
Compound (SMILES): COc1ccc2[nH]cc(CCNc3nc(-c4ccccc4OC)nc4ccccc34)c2c1
InChIKey: UOWVXCMQXJHTQV-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 424.5, ALogP 5.45, HBA 5, HBD 2, PSA 72.06, QED 0.36
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nc(S(=O)(=O)CC)ncc1Cl
InChIKey: XFHCMWTVRZNVMX-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 479.97, ALogP 4.08, HBA 8, HBD 1, PSA 115.32, QED 0.4
Compound (SMILES): Cc1ccc(C)c([C@@H]2NC(=O)c3ccccc3N2)c1
InChIKey: YJPGBNWVIDVAHH-HNNXBMFYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.32, ALogP 3.16, HBA 2, HBD 2, PSA 41.13, QED 0.82
Compound (SMILES): COc1ccccc1-c1cn(S(=O)(=O)c2ccc(F)cc2)nc1N
InChIKey: VFAIMHLAWCHGIV-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.37, ALogP 2.52, HBA 6, HBD 1, PSA 87.21, QED 0.78
Compound (SMILES): O=C(CN1C(=O)CSc2ncccc21)N1CCOCC1
InChIKey: JBXSGLUTNLPNKU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 293.35, ALogP 0.38, HBA 5, HBD 0, PSA 62.74, QED 0.79
Compound (SMILES): O=C(NN=C1CCC(=NNC(=O)c2ccccn2)CC1)c1ccccn1
InChIKey: PDEIASQQRUSXIL-JZTLMNBPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 350.38, ALogP 1.92, HBA 6, HBD 2, PSA 108.7, QED 0.82
Compound (SMILES): O=C(CCN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(Cl)cc1
InChIKey: GAEASSKGAXIANV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 373.84, ALogP 3.64, HBA 5, HBD 0, PSA 66.69, QED 0.44
Compound (SMILES): N#Cc1cc2ccccc2nc1N
InChIKey: RANOMAHFIQOQIG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 169.19, ALogP 1.69, HBA 3, HBD 1, PSA 62.7, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: GAVOSUKIHXQGCW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.88, ALogP 3.39, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C)c(=O)c3c2c2ccccc2n3C)CC1
InChIKey: GAADQJHMZUFMNH-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 448.95, ALogP 3.95, HBA 5, HBD 0, PSA 50.48, QED 0.47
Compound (SMILES): O=C(CNCC1CCCO1)N1CCCCCC1.O=C(O)C(=O)O
InChIKey: JFNVDPRHUOFMGX-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 240.35, ALogP 1.16, HBA 3, HBD 1, PSA 41.57, QED 0.8
Compound (SMILES): CC1(C)CC(=O)C(=NNc2ccc(-c3ccccc3)cc2)C(=O)C1
InChIKey: MLOFCFMKIBGBRP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 320.39, ALogP 4.08, HBA 4, HBD 1, PSA 58.53, QED 0.87
Compound (SMILES): CCCn1nc([N+](=O)[O-])c(C(C#N)c2nc3ccccc3o2)c(Cl)c1=O
InChIKey: VACUYCLHGKPLFP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.76, ALogP 3.01, HBA 8, HBD 0, PSA 127.85, QED 0.5
Compound (SMILES): COc1ccc(NC(=O)NCCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIKey: MECZODGKPVYBGH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 355.39, ALogP 1.62, HBA 4, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1c(C)nn(-c2ccccc2)c1Cl
InChIKey: ZVSXTJKDDNGMDI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.82, ALogP 3.09, HBA 7, HBD 1, PSA 103.16, QED 0.82
Compound (SMILES): O=C(O)C(=O)O.c1ccc(CN2CCN(CCOCCOc3cccc4ccccc34)CC2)cc1
InChIKey: PLNOAAWNDKAFQL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.53, ALogP 4.05, HBA 4, HBD 0, PSA 24.94, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC(=O)/C=C/C(=O)O)sc(C)c1-c1ccc(Cl)cc1
InChIKey: QNKWEGQIGLNNOJ-CMDGGOBGSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.85, ALogP 4.13, HBA 5, HBD 2, PSA 92.7, QED 0.57