lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(S(=O)(=O)c2cccc3cnccc23)CCN1
InChIKey: QGSCXAWTTISKLF-NSHDSACASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 1.22, HBA 4, HBD 1, PSA 62.3, QED 0.9
Compound (SMILES): CCSc1ncc(Cl)c(C(=O)N(Cc2ccccc2)Cc2ccco2)n1
InChIKey: FFKLLTTYYGDUJM-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 387.89, ALogP 4.68, HBA 5, HBD 0, PSA 59.23, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2nccc(-n3ccnc3)n2)cc1
InChIKey: UPMJUAFKKTVDIK-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.33, ALogP 2.03, HBA 5, HBD 0, PSA 63.91, QED 0.74
Compound (SMILES): CCN1CCN(C(c2cccc(OC)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1
InChIKey: VYXUTACJQMWABY-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 437.54, ALogP 3.24, HBA 7, HBD 1, PSA 71.08, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3nc(-c4ccc(F)cc4)oc3c2)cc1
InChIKey: ULHBDMPANOBSKP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 382.42, ALogP 4.74, HBA 4, HBD 1, PSA 72.2, QED 0.55
Compound (SMILES): Cc1ccc(-c2cn(-c3cccc(Cl)c3)c(S(=O)(=O)CC(=O)Nc3ccccc3F)n2)cc1
InChIKey: UBAGOEJSRNZERY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 483.95, ALogP 5.05, HBA 5, HBD 1, PSA 81.06, QED 0.42
Compound (SMILES): O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
InChIKey: RUJBKZIRPDMNBA-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 440.48, ALogP 2.65, HBA 8, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): Cc1cccc(CNc2cc(-c3ccccc3C)ncn2)c1
InChIKey: PSTBLJQEGSSTRM-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.38, ALogP 4.37, HBA 3, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(CCCn1c(=O)c2cccn2c2ccccc21)Nc1cccc(Cl)c1
InChIKey: ZHTFDLFUHSOVOJ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 379.85, ALogP 4.33, HBA 4, HBD 1, PSA 55.51, QED 0.56
Compound (SMILES): N#Cc1cccc(NC(=O)N2CCC3(CC2)CCN(C(=O)c2ccco2)CC3)c1
InChIKey: GUEYMPBUFAQVJQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 3.7, HBA 4, HBD 1, PSA 89.58, QED 0.84
Compound (SMILES): CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=C(O)C(O)C(O)C(=O)O
InChIKey: QCBGTQHGJQLHSY-WVVAGBSPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8090 nM (pChEMBL 5.0920000076293945)
Descriptors: MW 583.69, ALogP 2.08, HBA 6, HBD 3, PSA 118.21, QED 0.43
Compound (SMILES): O=C(c1ccco1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: PGFJVZHSKZINFF-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 297.36, ALogP 2.42, HBA 4, HBD 0, PSA 49.58, QED 0.85
Compound (SMILES): CCN1C(NCCc2cccnc2)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: HQMPZXHJADPLRQ-AHRSYUTCSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6370 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.49, ALogP 2.82, HBA 6, HBD 1, PSA 66.82, QED 0.78
Compound (SMILES): C[S@](=N)(=O)CC[C@@H](N)C(=O)O
InChIKey: SXTAYKAGBXMACB-IBDLBZOISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 180.23, ALogP -0.54, HBA 4, HBD 3, PSA 104.24, QED 0.54
Compound (SMILES): CCCN(C/C=C\I)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-JBGNVSFKSA-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): c1ccc(Nc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1
InChIKey: PWFDNJJUEHURDK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 341.37, ALogP 4.77, HBA 5, HBD 1, PSA 56.27, QED 0.58
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
InChIKey: QMFNADVJTJLHOS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 413.48, ALogP 2.8, HBA 7, HBD 0, PSA 73.14, QED 0.5
Compound (SMILES): Cc1cnc(CNc2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cn1
InChIKey: ZYPDDDVHNCSAHH-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.4, ALogP 3.74, HBA 7, HBD 1, PSA 82.05, QED 0.59
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN(C)C
InChIKey: JLHJQOTZSLWACS-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.54, ALogP 2.46, HBA 8, HBD 0, PSA 68.54, QED 0.48
Compound (SMILES): C[C@@]12C(=O)N(c3cccc(Br)c3)C(=O)N1[C@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]12
InChIKey: UIFKHGUXZDWVGO-XAYSYOTPSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5220 nM (pChEMBL 5.2820000648498535)
Descriptors: MW 570.87, ALogP 5.32, HBA 4, HBD 0, PSA 78, QED 0.37
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc12
InChIKey: YPIGSFTXBUNAOE-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 463.56, ALogP 6, HBA 5, HBD 1, PSA 85.61, QED 0.35
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cncnc21
InChIKey: BWXDWVHMHJBRAN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 60.67, QED 0.72
Compound (SMILES): COc1cccc(NC(=O)c2sc3nc(C)c(C(=O)Nc4ccc(C)cc4C)c(-c4ccc(Br)cc4)c3c2N)c1
InChIKey: JXMAQYRBHJNINQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 615.55, ALogP 7.75, HBA 6, HBD 3, PSA 106.34, QED 0.18
Compound (SMILES): C/C(CCN1CCCc2nc(C)c(C)cc21)=N\O[C@@H](C)c1cc(-c2c(C)cc(C)cc2C)no1
InChIKey: PLAZZAQWDRXPTP-DPBBQRGUSA-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 460.62, ALogP 6.58, HBA 6, HBD 0, PSA 63.75, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1OC
InChIKey: PRAFTWYPDIRGEQ-ODLFYWEKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 9740 nM (pChEMBL 5.010000228881836)
Descriptors: MW 502.57, ALogP 3.73, HBA 8, HBD 3, PSA 125.4, QED 0.35
Compound (SMILES): O=C(c1csnn1)N1CCC2(CC1)CN(C(c1ccccc1)c1ccccc1)C2
InChIKey: KGYXTTACPODLOE-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 404.54, ALogP 3.87, HBA 5, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Fc1ccc(Nc2ccnc(-c3ccccc3C(F)(F)F)n2)cc1
InChIKey: WFDRERSLALMUAA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.29, ALogP 5.05, HBA 3, HBD 1, PSA 37.81, QED 0.68
Compound (SMILES): COCC(=O)N1CCC2(CC1)CCN(c1ccc(-c3ccccc3)cc1)CC2
InChIKey: HKORRRJIJROXNC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(O)cc(C)c(NS(=O)(=O)c3ccc(Br)cc3)c2C)cc1
InChIKey: NQZRHUFGBBMBNI-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 510.43, ALogP 4.71, HBA 5, HBD 2, PSA 100.54, QED 0.48
Compound (SMILES): Cc1ccc(C)c(Nc2nc3nonc3nc2Nc2cccc(C)c2C)c1
InChIKey: ADSUIKWZHHALJL-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 360.42, ALogP 4.73, HBA 7, HBD 2, PSA 88.76, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCN(C)CC3)nc21
InChIKey: QGIFRRHZHLABES-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 386.48, ALogP 1.31, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): CCCCOc1c(Cl)cc(C(=O)N(Cc2ccc(C)o2)C2CCS(=O)(=O)C2)cc1Cl
InChIKey: YSZVSAWUFYMGEV-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 474.41, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.51
Compound (SMILES): COc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIKey: ILJHMNXTIKDCAZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.51, ALogP 3.34, HBA 6, HBD 1, PSA 88.6, QED 0.69
Compound (SMILES): CCc1ccc(-c2nc(CN3CCCC(C(=O)NCc4ccccc4Cl)C3)c(C)o2)cc1
InChIKey: BNNKFQVAIUXODI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452, ALogP 5.39, HBA 4, HBD 1, PSA 58.37, QED 0.52
Compound (SMILES): c1cncc(CNc2cc(-c3ccoc3)ncn2)c1
InChIKey: VFODQWKVBOUUET-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 252.28, ALogP 2.74, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(NC(=O)O1)[C@@H](OC)/C=C\C=C(\C)C2
InChIKey: OPQNCARIZFLNLF-UBRJPORXSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 635.15, ALogP 4.32, HBA 9, HBD 2, PSA 136.16, QED 0.37
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1
InChIKey: HXBZXKCDLYGLFA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CN(c1ccccn1)C2
InChIKey: XGJUTMXVXHPDER-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 325.39, ALogP 2.96, HBA 3, HBD 0, PSA 36.44, QED 0.85
Compound (SMILES): Cc1ccc(CNC(=O)c2cnn3c(O)c(Cc4ccc(F)cc4Cl)c(C)nc23)cc1
InChIKey: KMOFBDXPPIUUIJ-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 438.89, ALogP 4.37, HBA 5, HBD 2, PSA 79.52, QED 0.48
Compound (SMILES): O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
InChIKey: SBADYSCQCBCKQB-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 412.5, ALogP 2.37, HBA 7, HBD 1, PSA 75.94, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)CCCCCC4)cc1
InChIKey: MPZCYDCUUJJHOQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.5, ALogP 4.8, HBA 5, HBD 2, PSA 77.24, QED 0.68
Compound (SMILES): CCCCS(=O)(=O)c1oc(-c2cccs2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: DHGZPPVRMZTQTO-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 429.52, ALogP 3.95, HBA 7, HBD 0, PSA 94.31, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1NC(=O)c1csc2c1CCC(C)C2
InChIKey: TVXOQEQQAHUGEQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.4, ALogP 4.57, HBA 2, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): Cc1cc2nn(-c3ccc(Cl)cc3)nc2cc1N
InChIKey: QQXUZEMDFOVOOJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 258.71, ALogP 2.96, HBA 4, HBD 1, PSA 56.73, QED 0.68
Compound (SMILES): CCOc1ccc(CCNC(=O)c2cc3sc(CC)cc3n2C)cc1OCC
InChIKey: OUZQPIROSMMWJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 400.54, ALogP 4.57, HBA 5, HBD 1, PSA 52.49, QED 0.57
Compound (SMILES): COCCNc1ccnc(-c2ccccc2C(F)(F)F)n1
InChIKey: XOFAFTPUOZHSTC-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 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.28, ALogP 3.22, HBA 4, HBD 1, PSA 47.04, QED 0.86
Compound (SMILES): c1ccc(CNc2ncnc3ccc(-c4ccoc4)cc23)cc1
InChIKey: HHJAGJADZCVNKD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.35, ALogP 4.5, HBA 4, HBD 1, PSA 50.95, QED 0.6
Compound (SMILES): CO[C@@H]1COC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)C/C=C\[C@H]1C
InChIKey: XHGSXZXWBLXYTP-VDSOERLNSA-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 340.42, ALogP 2.28, HBA 6, HBD 0, PSA 71.06, QED 0.57
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc(NCc2cccnc2)ncn1
InChIKey: AXSNMJUFUKXYPP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 330.31, ALogP 4.17, HBA 4, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccs3)c2=O)cc1
InChIKey: HOIFXVRJAVYFEO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 434.53, ALogP 2.38, HBA 9, HBD 1, PSA 85.17, QED 0.52
Compound (SMILES): O=S(=O)(NCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12
InChIKey: YUXMTDYHFPRPLG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 401.96, ALogP 5.57, HBA 2, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1)CC2
InChIKey: RWFUWIBTJNFBRL-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 431.53, ALogP 3.92, HBA 3, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): COCCCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCC3
InChIKey: NZCIOBADSZIKBD-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.4, ALogP 1.48, HBA 6, HBD 1, PSA 73.22, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)c2oc3c(c2C)-c2[nH]ncc2CC3)c1C
InChIKey: KAPAIKFUGGDEHE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.38, ALogP 3.95, HBA 3, HBD 2, PSA 70.92, QED 0.75
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)cc2F)sc2nc(-c3cccs3)ccc12
InChIKey: NSFJHJZRXLGMGP-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.89, ALogP 5.65, HBA 5, HBD 2, PSA 68.01, QED 0.46
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(CCc2ccccc2)c1=O
InChIKey: NHAWNAWNFAXKLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.42, ALogP 3.48, HBA 6, HBD 1, PSA 72.7, QED 0.59
Compound (SMILES): Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: UZFNRZYCNKATLS-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 = 12618 nM (pChEMBL 4.900000095367432)
Descriptors: MW 400.5, ALogP 6.67, HBA 1, HBD 1, PSA 24.11, QED 0.33
Compound (SMILES): COc1ccccc1CN1CCCC2(CCN(C(=O)c3csnn3)CC2)C1
InChIKey: ZKIOQDRBLXBNPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 386.52, ALogP 3.07, HBA 6, HBD 0, PSA 58.56, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2cc3ccccc3o2)cc1
InChIKey: TXXGGZCUZVFYBE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.43, ALogP 5.69, HBA 5, HBD 2, PSA 93.71, QED 0.38
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3ccc(N(C)C)cc3)c2c1
InChIKey: DBGGBZZVFXIECK-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 387.49, ALogP 4.35, HBA 5, HBD 2, PSA 66.07, QED 0.49
Compound (SMILES): CN(C)Cc1ccccc1-c1cncnc1NCc1cccs1
InChIKey: INDKXCQOAXSLEC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 324.45, ALogP 3.88, HBA 5, HBD 1, PSA 41.05, QED 0.75
Compound (SMILES): Cc1cnc(CNc2ccnc(-c3ccccc3Cl)n2)cn1
InChIKey: SUHSSDDKPBDUKP-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 311.78, ALogP 3.51, HBA 5, HBD 1, PSA 63.59, QED 0.8
Compound (SMILES): CC(C)(C)OC(=O)NCc1ccc(CNC(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIKey: OFVPTQYHBSAEHG-QHCPKHFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69505 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 577.68, ALogP 4.05, HBA 7, HBD 4, PSA 151.51, QED 0.27
Compound (SMILES): COc1cccc2oc(SC)cc(=O)c12
InChIKey: SUSDQKPIOONRQY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 222.26, ALogP 2.52, HBA 4, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CCCCCCOc1ccc(C2C(=O)N(C3CCCCC3)CC(=O)N2CCC)cc1
InChIKey: CHPHPEVVMNYZPB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.59, ALogP 5.1, HBA 3, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC[C@H]4C(=O)O)ccc3C2=O)c(OC)c1
InChIKey: OOCLJYAMEFPTPK-OIQMFWTRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.45, ALogP 2.77, HBA 7, HBD 1, PSA 111.6, QED 0.64
Compound (SMILES): FC(F)(F)c1ccccc1-c1nccc(NCc2ccccc2)n1
InChIKey: LXXWUOPGIZLYDI-UHFFFAOYSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.33, ALogP 4.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): c1ccc(CN2CCC3(CCNCC3)CC2)cc1
InChIKey: DKRVXLMWXJFVEJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 244.38, ALogP 2.65, HBA 2, HBD 1, PSA 15.27, QED 0.86
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)C(C(C)C)C(=O)N4)CC2)c1
InChIKey: YEXHHTXYAMQLLJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 427.57, ALogP 3.51, HBA 4, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(Cl)c2Cl)n(C)c1=O
InChIKey: GINXIXQKYYJGOD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.21, ALogP 1.38, HBA 7, HBD 1, PSA 90.92, QED 0.74
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccnc3)ncn2)c1
InChIKey: OZFRCKIKDAIGDU-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CN1NC(=N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c3ncnc1c23
InChIKey: HOGVTUZUJGHKPL-DUWABBFASA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: PUBCHEM_BIOASSAY: Parental Cell Counter Screen for Stat Signaling Pathway Assay. (Class of assay: confirmatory) [Related pubchem assays: 446 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.31, ALogP -1.68, HBA 9, HBD 5, PSA 139.75, QED 0.44
Compound (SMILES): O=C(COc1ccc(F)cc1)Nc1cccc(OCc2cc(=O)n3ccccc3n2)c1
InChIKey: LEOJGQKXPUTBRF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 419.41, ALogP 3.43, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1
InChIKey: KRIKILRRJCIWNB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 456.53, ALogP 4.99, HBA 9, HBD 0, PSA 91.75, QED 0.32
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc2ncnc(N3CCOCC3)c2c1
InChIKey: CJBYNHSRMIRXEQ-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 359.35, ALogP 4.15, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CCOc1cccc2cc(-c3nc4ccc(C(=O)O)cc4[nH]3)c(=O)oc12
InChIKey: AQHLJZXNDKKGCG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.33, ALogP 3.43, HBA 5, HBD 2, PSA 105.42, QED 0.55
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)c(F)c2)nc2cncnc21
InChIKey: LLFVORUYPQLOAV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 274.23, ALogP 1.67, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): CCOc1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OC
InChIKey: IKZNNLUFGNREGF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 405.45, ALogP 3.84, HBA 6, HBD 1, PSA 73.86, QED 0.76
Compound (SMILES): Cc1nc(N2CCOCC2)c2nc(-c3ccccc3)n(CC3CCN(C)CC3)c2n1
InChIKey: NDJSOKSQLCTUIJ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 406.53, ALogP 2.98, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2c(NCc3sccc3C)sc3c2CCCCC3)c1
InChIKey: YFMSTTGMOILRGT-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.63, ALogP 6.27, HBA 6, HBD 2, PSA 59.59, QED 0.41
Compound (SMILES): N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)c4cccc(F)c4)C3)C2)cc1
InChIKey: SSOVANWRDGMCHX-QHCPKHFHSA-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 377.46, ALogP 3.83, HBA 3, HBD 0, PSA 47.34, QED 0.82
Compound (SMILES): COc1cc(C(=O)O[C@@H]2CC(C)=CC[C@@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O
InChIKey: YEQVRBJRNFLOQJ-SCPDWHHUSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 388.5, ALogP 4.47, HBA 5, HBD 2, PSA 75.99, QED 0.59
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4c(C)noc4C)n3)c2c1
InChIKey: HXTODKAEIKGASN-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 363.42, ALogP 3.89, HBA 6, HBD 2, PSA 88.86, QED 0.54
Compound (SMILES): COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(Cc5ccccc5)C(=O)[C@H]4CC[C@H]23)cc1
InChIKey: ZJLVRBNVNFBEGA-KCZWUWNOSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 521.57, ALogP 2.23, HBA 8, HBD 3, PSA 137.76, QED 0.39
Compound (SMILES): c1nc(NCC2CCCO2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: FMWMKOOUBGJSJD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of Clk2 kinase using ATP as substrate by 33P radiolabeled kinase assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 349.39, ALogP 3.62, HBA 6, HBD 1, PSA 65.5, QED 0.78
Compound (SMILES): Cc1c(CCC(=O)NCCc2ccccc2F)c(=O)oc2cc(O)ccc12
InChIKey: FGQDORTUSNOYIG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 369.39, ALogP 3.24, HBA 4, HBD 2, PSA 79.54, QED 0.65
Compound (SMILES): COc1ccc(CC(=O)Nc2cc(-c3nc4cccnc4s3)ccc2C)cc1
InChIKey: MXRULFYGAISEFO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4.86, HBA 5, HBD 1, PSA 64.11, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2cccs2)cc1
InChIKey: QEMPCNUAFOSCJN-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 418.56, ALogP 5.89, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cc(F)cc(F)c3)nc3cnc(N4CCN(C)CC4)nc32)c1
InChIKey: FYWFVFMHKIWLBZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.5, ALogP 2.94, HBA 8, HBD 0, PSA 76.38, QED 0.44
Compound (SMILES): CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O
InChIKey: YCKBYALHCBLCMI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.5, ALogP 4, HBA 5, HBD 0, PSA 80.75, QED 0.51
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(NS(=O)(=O)c3ccccc3)cc12
InChIKey: VATLJHBWYCYVTQ-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 421.47, ALogP 5.08, HBA 5, HBD 1, PSA 85.61, QED 0.44
Compound (SMILES): CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
InChIKey: URIXVBHTUZTHHO-CQSZACIVSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.86, ALogP 3.12, HBA 7, HBD 1, PSA 81.93, QED 0.73