lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: UFFCTWJAUYAWNT-NLDZOOGBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 480.55, ALogP 5.2, HBA 2, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CCCN1CC[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: LJDRQPOQHHOXHM-UKRRQHHQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.34, ALogP 2.91, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCc1cccc2nc3c(c([Si](CC)(CC)CC)c12)Cn1c-3cccc1=O
InChIKey: RILKKVJQPHRFFG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 376.58
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)NC3CCCCC3)ccc2F)cc1Cl
InChIKey: RUZVFKLVTXSXFS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.93, ALogP 4.65, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): C[C@H]1C(c2cccc(Cl)c2)=NN(c2ccccc2)[C@@H]1CO
InChIKey: BBLJSSWMUVUIRB-MLGOLLRUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.79, ALogP 3.56, HBA 3, HBD 1, PSA 35.83, QED 0.94
Compound (SMILES): CCCNC(=O)OC[C@@H]1O[C@H](CCO/N=C\[C@@H](OC)[C@H](C)/C=C\CC(=O)OC)C=C[C@@H]1Oc1ccc(OC)cc1
InChIKey: BPWPDBQKMAKHJI-PDCDXPNQSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 562.66, ALogP 4.07, HBA 10, HBD 1, PSA 123.14, QED 0.1
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)c(OC)c1
InChIKey: HQVRUXINHQRKDH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 455.54, ALogP 3.07, HBA 6, HBD 0, PSA 81.08, QED 0.57
Compound (SMILES): CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C)c2n1
InChIKey: YMLGJFVXPBQYFZ-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.3, ALogP 1.73, HBA 6, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)NCCc3ccsc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C
InChIKey: YNSYZLHOTNMGMF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 508.69, ALogP 5.64, HBA 6, HBD 1, PSA 76.46, QED 0.47
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CCCN(c3ccccc3)C2)CC1
InChIKey: VPMFQDNKZGCWGQ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.45, ALogP 4.35, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): Cc1ccc(-n2ncc(C(=O)Nc3ccc4c(c3)OCO4)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: SORPBPUIKKXOAE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 504.59, ALogP 5.28, HBA 7, HBD 1, PSA 94.92, QED 0.52
Compound (SMILES): Cc1ccc(CN(Cc2ccco2)C(=O)COc2ccc(Cl)cc2Cl)cc1
InChIKey: LLBFCRQKKIAVAB-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 404.29, ALogP 5.5, HBA 3, HBD 0, PSA 42.68, QED 0.52
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1
InChIKey: LVFXEQNENCJOGL-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14050 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.39, ALogP 3.61, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): COC(=O)N1C(=O)[C@@](CC(C)C)(c2ccccc2)N1C(=O)OC
InChIKey: PCIUZCZLNGIZPT-MRXNPFEDSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage assay provider results from the probe development effort to identify inhibitors of protein phosphatase methylesterase 1 (PME-1): Gel-based Activity-Based Protein Profiling (ABPP) IC50 Set 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID2363, AID2365, AID2366, AID2368, AID2369, AID2371, AID463090, AID463091]
Measurement: IC50  227 nM (pChEMBL 6.644000053405762)
Descriptors: MW 320.35, ALogP 2.52, HBA 5, HBD 0, PSA 76.15, QED 0.86
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCC(N4CCCCC4)CC3)cc21
InChIKey: GLAMRQHQNIRTNJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6242.64 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.54, ALogP 3.24, HBA 4, HBD 1, PSA 55.89, QED 0.85
Compound (SMILES): C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1
InChIKey: WVZSEUPGUDIELE-JTSKRJEESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.48, ALogP 4.02, HBA 3, HBD 2, PSA 43.7, QED 0.84
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)N(C)C3CCCCC3)o2)cc1OC
InChIKey: LCVZPTYIGREUAQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.49, ALogP 3.64, HBA 7, HBD 0, PSA 77.69, QED 0.67
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIKey: MFBNSADAEWOVKR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 490.03, ALogP 4.09, HBA 4, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): CO[C@H]1COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@@H]1C
InChIKey: WBLGUPWFEQAHGH-YIPFACPZSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 487.59, ALogP 3.01, HBA 7, HBD 1, PSA 100.16, QED 0.51
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(O)c(OC)c4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: JWXGGWDICXSKTN-ZZSYSKQCSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 637.73, ALogP 4.53, HBA 8, HBD 1, PSA 110.54, QED 0.27
Compound (SMILES): COc1ccc(OC)c(CC2C(=O)Nc3ccc(Br)cc32)c1
InChIKey: GFDQXYRUJCUWHG-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 362.22, ALogP 3.74, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): COCCn1c(=O)c(C)nc2cnc(N(C)C)nc21
InChIKey: GGPSUGZEOVDPDG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.3, ALogP 0.21, HBA 7, HBD 0, PSA 73.14, QED 0.78
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: DGITVMUSFTWKDH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Antagonist activity at S1P3 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 360.24, ALogP 6.12, HBA 2, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): COc1cc(Cl)c(C)cc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1
InChIKey: RHUFWTKSCLMTER-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 454.94, ALogP 5.14, HBA 6, HBD 2, PSA 93.21, QED 0.42
Compound (SMILES): Cc1ccc2onc(CC(=O)N(C)c3ccccc3)c2c1
InChIKey: TTXPGAWPBBMYTC-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 280.33, ALogP 3.34, HBA 3, HBD 0, PSA 46.34, QED 0.74
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: RHIRUNAIZOTTPE-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 464.93, ALogP 3.45, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CCCC[C@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O
InChIKey: YAWWQIFONIPBKT-HXUWFJFHSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 399.31, ALogP 5.56, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
InChIKey: XGLHZTBDUXXHOM-WMZJFQQLSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 274.54, ALogP 3.78, HBA 3, HBD 0, PSA 30.71, QED 0.83
Compound (SMILES): CC(=O)Oc1ccc2c(c1)CCC1C2CC[C@]2(C)C(OC(C)=O)CCC12
InChIKey: VQHQLBARMFAKSV-BLJKDTPWSA-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 356.46, ALogP 4.4, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): CCCCN(CCCNC(=O)c1cc(Nc2ccc(OC)c(OC)c2)nc2ccccc12)Cc1ccccc1
InChIKey: QTHJGDIGLYMJTF-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 526.68, ALogP 6.42, HBA 6, HBD 2, PSA 75.72, QED 0.18
Compound (SMILES): Cc1ccc(COc2ccc3oc(-c4ccccc4)c(C(=O)O)c3c2)cc1
InChIKey: IRYJBRNMAZHVOH-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.39, ALogP 5.69, HBA 3, HBD 1, PSA 59.67, QED 0.5
Compound (SMILES): O=C(O)/C(=C\c1ccncc1)c1cccc2ccccc12
InChIKey: ZKEHLZUJSOVCAW-ATVHPVEESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 275.31, ALogP 3.86, HBA 2, HBD 1, PSA 50.19, QED 0.74
Compound (SMILES): Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCOCC3)n2)c1
InChIKey: RCNQBNUYIYJXKA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.46, ALogP 3.81, HBA 7, HBD 2, PSA 75.2, QED 0.7
Compound (SMILES): CCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChIKey: MJMJERJFCHYXEM-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 339.89, ALogP 4.74, HBA 2, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): c1ccc(-c2ccc(N3CC4(CCNCC4)C3)cc2)cc1
InChIKey: PRMVUGXPBRPQKQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 278.4, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COCCCNC(=O)c1cn(CC(C)C)c(=O)c2c1c1ccccc1n2C
InChIKey: JFVFLYKGMHDAJS-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.47, ALogP 2.92, HBA 5, HBD 1, PSA 65.26, QED 0.65
Compound (SMILES): O=C(NNC(=O)c1ccccc1F)c1cccc(-n2cccc2)c1
InChIKey: PLQQZSUVMBDIBT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 323.33, ALogP 2.69, HBA 3, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1
InChIKey: ZSDWFXFSBJNDDP-SDNWHVSQSA-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 359.82, ALogP 5.85, HBA 3, HBD 1, PSA 65.61, QED 0.47
Compound (SMILES): COc1ccc([C@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1
InChIKey: HSUGRBWQSSZJOP-LEWJYISDSA-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 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12
InChIKey: KNZIDCKLQDGPIJ-DDSMGLOQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 649.75, ALogP 5.49, HBA 7, HBD 2, PSA 133.4, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)CCn1nc(-c2ccccc2)c2ccccc2c1=O
InChIKey: QZNGLXMQWRQQTF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 399.45, ALogP 4.1, HBA 5, HBD 1, PSA 73.22, QED 0.53
Compound (SMILES): CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC
InChIKey: ZUOOFZJZQYFZQW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response from peptide substrate
Measurement: IC50 < 270 nM (pChEMBL 6.568999767303467)
Descriptors: MW 415.49, ALogP 5.25, HBA 6, HBD 2, PSA 76.5, QED 0.43
Compound (SMILES): Oc1ccc(NCc2ccccc2OCc2ccc(Cl)cc2)cc1
InChIKey: QWZNPWAJQMJTTR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.82, ALogP 5.24, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIKey: NTLWNVGDCVDIQP-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 387.4, ALogP 4.31, HBA 4, HBD 1, PSA 54.88, QED 0.48
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)cc1
InChIKey: CVNQENILKYZNDB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 433.44, ALogP 2.83, HBA 8, HBD 0, PSA 82.37, QED 0.49
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: ZKVPNRZKURKOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.27, ALogP 4.77, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): Cc1ccccc1CNC(=O)c1cc2cccc3c2n1CC(C)S3
InChIKey: OQXRVWFAOHGPKY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.46, ALogP 4.37, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCC(C(=O)Nc1cc(OC)cc(OC)c1)n1nc(-c2ccc(C)c(C)c2)ccc1=O
InChIKey: INWFJXAHFAJGPH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 4.13, HBA 6, HBD 1, PSA 82.45, QED 0.62
Compound (SMILES): Oc1c(CNc2ccccc2)cc(COCc2ccccc2)c2cccnc12
InChIKey: ASJYEGKARGMWBX-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 370.45, ALogP 5.27, HBA 4, HBD 2, PSA 54.38, QED 0.47
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccccc2)c(=O)c2sc3ccccc3c21)NC1CCCC1
InChIKey: FUAYHXGACMJPRJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.51, ALogP 3.43, HBA 6, HBD 1, PSA 73.1, QED 0.55
Compound (SMILES): Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Cl)n2)cc1
InChIKey: DDPDAKOMTQKLJK-MHWRWJLKSA-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 336.85, ALogP 5.84, HBA 3, HBD 0, PSA 36.68, QED 0.56
Compound (SMILES): Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21
InChIKey: ZJOWLUHAZRKCFH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (ADP-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 317.35, ALogP 2.68, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): CCCCCCCC#Cc1ccccc1/C=N/[S+]([O-])c1ccc(C)cc1
InChIKey: SCVDAEQMKWHSQK-LYBHJNIJSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.54, ALogP 5.85, HBA 2, HBD 0, PSA 35.42, QED 0.25
Compound (SMILES): C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]3CC[C@](O)(C(=O)CO)[C@]3(C)CC(=O)[C@@H]12
InChIKey: MFYSYFVPBJMHGN-QTVBWEJTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.45, ALogP 1.99, HBA 5, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): O=S(=O)(O)c1cc(O)c2c(O)c(/N=N\c3cccc4ccccc34)c(S(=O)(=O)O)cc2c1
InChIKey: NMBIMCYCRFBUAF-DQRAZIAOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.47, ALogP 4.31, HBA 8, HBD 4, PSA 173.92, QED 0.25
Compound (SMILES): CN[C@]1(C)[C@@H]2CC[C@@H](C2)C1(C)C
InChIKey: IMYZQPCYWPFTAG-IQJOONFLSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 167.3, ALogP 2.42, HBA 1, HBD 1, PSA 12.03, QED 0.63
Compound (SMILES): COc1ccc(NC(=O)N2CC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1
InChIKey: WDFXBYNPDIKCOI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.46, ALogP 3.82, HBA 4, HBD 1, PSA 71.11, QED 0.86
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)C2=CO1
InChIKey: ITAOWTIRVWJJKZ-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  34400 nM (pChEMBL 4.4629998207092285)
Descriptors: MW 358.42, ALogP 3.73, HBA 6, HBD 0, PSA 69.67, QED 0.59
Compound (SMILES): Cc1cccc(-c2oc3ccccc3c2C#CCCO)c1
InChIKey: WRBUJYZOCDAHJF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 4.14, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): Cc1ccc(Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RSYNSPZJVYOJOT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.59, ALogP 5.89, HBA 6, HBD 2, PSA 89.26, QED 0.34
Compound (SMILES): CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: DBOVDKXHIQFVIQ-LEAGNCFPSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.44, ALogP 4.98, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): Fc1ccc(-[n+]2nc(Nc3ccccc3)sc2-c2c(Cl)cccc2Cl)cc1.[Cl-]
InChIKey: TTWKVTSVGBKJNE-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  51157 nM (pChEMBL 4.290999889373779)
Descriptors: MW 417.32, ALogP 6.28, HBA 3, HBD 1, PSA 28.8, QED 0.4
Compound (SMILES): C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)[O-])c1ccccc1.[Na+]
InChIKey: CRTBAVDGJWEWNJ-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 361.42, ALogP 1.06, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): COc1cc(OC)c(NC(=O)C(C)n2nc(-c3ccc(C)c(C)c3)ccc2=O)cc1Cl
InChIKey: SQZPNEFZIXQBIJ-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 441.92, ALogP 4.4, HBA 6, HBD 1, PSA 82.45, QED 0.61
Compound (SMILES): CCOc1ccc(C(NC(=O)c2cc(OC)c(OC)c(OC)c2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: LXRSEFMZKGEYOH-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 522.99, ALogP 5.54, HBA 7, HBD 2, PSA 99.14, QED 0.3
Compound (SMILES): C=CCc1ccccc1OCC(O)CN[C@]1(C)CCC[C@H](C(C)(C)NC(=O)CBr)C1
InChIKey: RTYBGDQNUBLFSW-XIJGOZNCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 3689.8 nM (pChEMBL 5.429999828338623)
Descriptors: MW 481.48, ALogP 3.98, HBA 4, HBD 3, PSA 70.59, QED 0.33
Compound (SMILES): COc1ccc(-c2noc(-c3cccc(OC)c3OC)n2)cc1
InChIKey: IGVGWCLHRZGTIV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 312.33, ALogP 3.43, HBA 6, HBD 0, PSA 66.61, QED 0.72
Compound (SMILES): O=C(Nc1ccc2nc(SCC(=O)N3CCCc4ccccc43)sc2c1)c1cccc(Cl)c1
InChIKey: SXEDVPPUFAUWDT-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 494.04, ALogP 6.27, HBA 5, HBD 1, PSA 62.3, QED 0.33
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCn3cnc4onc(-c5ccc(F)cc5)c4c3=O)CC2)cc1
InChIKey: MLQCFWJUSHAWTL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 477.5, ALogP 2.94, HBA 8, HBD 0, PSA 93.7, QED 0.42
Compound (SMILES): Cl.N=C(N)NC(=O)c1nc(Cl)c(N)nc1N.O.O
InChIKey: LTKVFMLMEYCWMK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 229.63, ALogP -1.08, HBA 6, HBD 5, PSA 156.79, QED 0.3
Compound (SMILES): O=c1c2ccccc2nc2sc(Nc3cccc(Cl)c3)nn12
InChIKey: VERRDVKZMOHZJR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.78, ALogP 3.7, HBA 6, HBD 1, PSA 59.29, QED 0.61
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: WGUAAICDVIOIQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 3.81, HBA 4, HBD 1, PSA 66.48, QED 0.82
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
InChIKey: FFHFOLPQDRCDSM-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.55, ALogP 2.62, HBA 7, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Clc1ccc(CN2CCCN(Cc3ccc(Cl)cc3)C2c2cc3ccccc3c3ccccc23)cc1
InChIKey: ILRCCCMLZKMQGT-UHFFFAOYSA-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.5, ALogP 8.71, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)c1
InChIKey: CZVUUUKKWCZOGO-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 362.46, ALogP 4.42, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1
InChIKey: LOVOQJYZAQDGKY-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 375.36, ALogP 0.6, HBA 6, HBD 3, PSA 134.58, QED 0.53
Compound (SMILES): Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)COc1ccccc1[N+](=O)[O-]
InChIKey: ZPHJORCZYCTRAW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.41, ALogP 4.46, HBA 5, HBD 2, PSA 110.15, QED 0.37
Compound (SMILES): COc1cc(OC)c2c(-c3ccccc3)cc(=O)oc2c1C(CC(=O)N1CCN(c2ccccc2)CC1)c1ccc(N(C)C)cc1
InChIKey: GACOHSHRTKBVSQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 617.75, ALogP 6.41, HBA 7, HBD 0, PSA 75.46, QED 0.18
Compound (SMILES): CCOc1ccc(C2=CC(c3cccc(Br)c3)n3c(nc4ccccc43)N2)cc1Cl
InChIKey: CPMQJWOTXGCZPA-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 480.79, ALogP 6.91, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): CCN(CC)C(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccc(OC)c1
InChIKey: SYXGQKHLXSLQJL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 390.49, ALogP 4.2, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): CC(=O)c1cc2c(cc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OCO2
InChIKey: ITAOOJWAJMEEOD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 436.49, ALogP 4.17, HBA 5, HBD 1, PSA 94.06, QED 0.37
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)NCCc1csc2nc(-c3ccc(Cl)cc3)nn12
InChIKey: ONYVCLGSGYJOLG-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 437.93, ALogP 3.24, HBA 8, HBD 1, PSA 102.39, QED 0.5
Compound (SMILES): Cc1nn(-c2nc3ccccc3[nH]2)c(N)c1-c1ccccc1
InChIKey: ZGYRGRPALXURFX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.34, ALogP 3.31, HBA 4, HBD 2, PSA 72.52, QED 0.59
Compound (SMILES): Clc1ccc(CN2CCc3c([nH]c4ccccc34)C2)cc1Cl
InChIKey: MIKNQTKUGWCJQH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 331.25, ALogP 5.03, HBA 1, HBD 1, PSA 19.03, QED 0.7
Compound (SMILES): O=C(CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1
InChIKey: OXMGQYBCYJDEBQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.96, ALogP 5.94, HBA 6, HBD 0, PSA 77.24, QED 0.24
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: VMJJOVWUTRAGAS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 419.87, ALogP 3.33, HBA 7, HBD 0, PSA 73.14, QED 0.51