lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
InChIKey: YXUPZGKORWTXID-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.57, ALogP 6.06, HBA 1, HBD 0, PSA 9.23, QED 0.28
Compound (SMILES): CN1CCC[C@H]1[C@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GXFFZTMASA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta2 nAChR by competition binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Displacement of [3H]epibatidine from human alpha3beta4 nAChR expressed in HEK293 cells pretreated for 5 mins followed by [3H]epibatidine addition after overnight incubation by beta counter
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): O=C(N[C@H]1CCCNC1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
InChIKey: KOMNQBZWMCFDTQ-VIFPVBQESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of C-terminal His6-tagged human full length CDK2/N-terminal GST-tagged human full length Cyclin A using histone H1 and [gamma-32P]-ATP incubated for 30 mins by phosphorimage based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 349.34, ALogP 1.42, HBA 4, HBD 4, PSA 98.91, QED 0.67
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat forebrain alpha2beta4 nAChR by competition binding assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta2 nAChR by competition binding assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in GH4CL cells by whole-cell patch clamp method
Measurement: IC50 = 5360 nM (pChEMBL 5.269999980926514)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat forebrain alpha3beta4 nAChR by competition binding assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]-epibatidine from wild type human alpha4beta2 nAChR transfected in human Hela cell membranes preincubated for 5 mins followed by [3H]-epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta2 nAChR by competition binding assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat forebrain alpha4beta4 nAChR by competition binding assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): CN1CCC[C@H]1[C@@H]1COc2ccccc2O1
InChIKey: UCVNDHGGPNSSQH-GWCFXTLKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-Epibatidine from alpha4beta2 nAChR in rat cerebral cortex membrane preincubated for 5 mins followed by [3H]-Epibatidine addition and measured after overnight incubation by liquid scintillation beta counter analysis
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 219.28, ALogP 1.92, HBA 3, HBD 0, PSA 21.7, QED 0.72
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): c1cncc(N2C[C@H]3CNC[C@H]3C2)c1
InChIKey: KOMXDDRATCALPT-AOOOYVTPSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from nAChR alpha4beta2 in rat brain membrane
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 189.26, ALogP 0.74, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): COc1ccc(OC2C(=O)N(c3ccc(F)cc3)C2c2ccc(OC)c(OC)c2)cc1
InChIKey: AXOIHXKCXIFERC-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 423.44, ALogP 4.39, HBA 5, HBD 0, PSA 57.23, QED 0.53
Compound (SMILES): CC(N=C(S)NC1CCCCC1)C(c1ccccc1)N1CCOCC1
InChIKey: FAUWWTDVZLACIY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.56, ALogP 3.66, HBA 3, HBD 2, PSA 36.86, QED 0.48
Compound (SMILES): Cc1ccc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2n1
InChIKey: RVJCNFUFMYKDNM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 318.42, ALogP 5.09, HBA 2, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC#CCCCNS(C)(=O)=O)cc1OC2(C)C
InChIKey: DJTGGIYZQHHLGJ-RTBURBONSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.57, ALogP 3.88, HBA 4, HBD 2, PSA 75.63, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1C(=O)OCn1nnc2ccccc2c1=O)c1ccco1
InChIKey: LJRZAAQYDMISEK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.36, ALogP 2.45, HBA 8, HBD 1, PSA 116.32, QED 0.52
Compound (SMILES): C=CCNC(=O)c1cccn1-c1ccsc1C(=O)OC
InChIKey: RZSPECGWCQSHTJ-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 290.34, ALogP 2.24, HBA 5, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)/C=C/c2ccccc2)c(C(C)C)cc1O
InChIKey: KXWYLQAIPQJIPG-MDZDMXLPSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.38, ALogP 4.48, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): COc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1
InChIKey: ZTYBOLHMYUNYAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 379.5, ALogP 5.19, HBA 4, HBD 0, PSA 46.61, QED 0.71
Compound (SMILES): Cc1ccc(-c2nnc3c4ccccc4c(C)nn23)cc1S(=O)(=O)N1CCN(C)CC1
InChIKey: MCJAVDUVUVYZEI-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 436.54, ALogP 2.5, HBA 7, HBD 0, PSA 83.7, QED 0.49
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)c1ccccc1
InChIKey: INHLZZBBRVWNPB-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 233.35, ALogP 3.63, HBA 1, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(=O)N1CCCc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc21
InChIKey: DGJQRHYQJOMZHD-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 400.5, ALogP 1.89, HBA 5, HBD 0, PSA 73.82, QED 0.79
Compound (SMILES): COc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccco2)C3c2ccc(OC)c(OC)c2)cc1OC
InChIKey: BSCATFIPBFAAQT-XDJHFCHBSA-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 502.57, ALogP 5.75, HBA 7, HBD 0, PSA 82.73, QED 0.41
Compound (SMILES): O=C(NC1CCCC1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIKey: NOTMGBJUIXCXDC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.54, ALogP 2.89, HBA 4, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1N1CCOCC1)c1cc2ccccc2o1
InChIKey: OUVJPYYMYYWUDE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.36, ALogP 3.52, HBA 4, HBD 1, PSA 54.71, QED 0.8
Compound (SMILES): CNc1cc(-c2ccccc2C(F)(F)F)ncn1
InChIKey: RRKQNIWZSSSOES-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.23, ALogP 3.2, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: VXYMRKYTZIUXAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 458.82, ALogP 5.86, HBA 4, HBD 1, PSA 68.29, QED 0.31
Compound (SMILES): CC(CCc1ccccc1)NCc1ccc(Cl)cc1Cl.O=C(O)C(=O)O
InChIKey: GBKRATPPIWCOQG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.25, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): O=C(NC(=S)Nc1cccc(Cl)c1N1CCCCC1)c1ccco1
InChIKey: KKPUQXQZIFTATQ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 363.87, ALogP 4.05, HBA 4, HBD 2, PSA 57.51, QED 0.81
Compound (SMILES): Nc1c(C(=O)Nc2ccc(OC(F)(F)F)cc2)sc2nc(-c3ccncc3)ccc12
InChIKey: IULPQALWRPXAAG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 430.41, ALogP 5.09, HBA 6, HBD 2, PSA 90.13, QED 0.47
Compound (SMILES): C[C@H](Br)C(=O)c1ccc2cc(Br)c3ccccc3c2c1
InChIKey: XKFXWHCSXIYNLB-JTQLQIEISA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 392.09, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.31
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)NCC3CCCO3)cc2)cc1
InChIKey: IHDJVVALCJTMHL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.44, ALogP 3.12, HBA 3, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CSc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1
InChIKey: IVTBQXKIOJWRAE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 350.47, ALogP 2.67, HBA 4, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CC2)cc1OC
InChIKey: TZZSDLGKTPADNR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 328.39, ALogP 0.6, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): CCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DUBZTDQBWNJMMM-CGAIIQECSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 532.59, ALogP 4.1, HBA 6, HBD 3, PSA 138.85, QED 0.26
Compound (SMILES): COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1OC
InChIKey: LFWHLISNMRVWNJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.52, ALogP 3.82, HBA 8, HBD 0, PSA 86.55, QED 0.58
Compound (SMILES): O=C(NCCOc1ccccc1)c1ccc2c(c1)OCO2
InChIKey: NYJFWCJPGGMXFZ-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.3, ALogP 2.22, HBA 4, HBD 1, PSA 56.79, QED 0.86
Compound (SMILES): N#Cc1c2ccccc2nc2ccccc12
InChIKey: ZBCDNEFWYPYAGB-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 204.23, ALogP 3.26, HBA 2, HBD 0, PSA 36.68, QED 0.53
Compound (SMILES): NC1=NC2(CCCCC2)n2c(nc3ccccc32)N1
InChIKey: WJHPMVORJRMNFR-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11193.6 nM (pChEMBL 4.949999809265137)
Descriptors: MW 255.32, ALogP 2.39, HBA 5, HBD 2, PSA 68.23, QED 0.76
Compound (SMILES): CC[n+]1ccc(C)c2cc(P(=O)(c3ccccc3)c3ccccc3)ccc21.[I-]
InChIKey: BICUXYFBHHKUJP-UHFFFAOYSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 372.43, ALogP 4.1, HBA 1, HBD 0, PSA 20.95, QED 0.39
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1C
InChIKey: CZBDDKWXAYEUDS-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 411.48, ALogP 3.52, HBA 5, HBD 2, PSA 97.39, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccccc21
InChIKey: FPZSFYQYFZWPFY-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 344.41, ALogP 1.96, HBA 6, HBD 0, PSA 70.3, QED 0.85
Compound (SMILES): O=C(Nc1cnn(C23CC4CC(CC(C4)C2)C3)c1)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
InChIKey: JROZBVPBTMTIPB-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 496.49, ALogP 5.38, HBA 7, HBD 1, PSA 90.25, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3cn(C4CCCC4)c(=O)c4c3c3ccccc3n4C)CC2)cc1
InChIKey: BCZCGNDYTGJWHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.6, ALogP 4.58, HBA 6, HBD 0, PSA 59.71, QED 0.43
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3nccs3)n2C)cc1C
InChIKey: RRLCYMHLEPXIRN-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 417.56, ALogP 3.49, HBA 8, HBD 1, PSA 81.93, QED 0.54
Compound (SMILES): Cc1ccccc1OCc1nc2ccccc2c(=O)n1N
InChIKey: MNGVORPYHMNFDM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 281.32, ALogP 2, HBA 5, HBD 1, PSA 70.14, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NC2CCCCC2)Cc2ccco2)cc1
InChIKey: IGOILIUMRJBHJQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.56, ALogP 2.34, HBA 5, HBD 2, PSA 108.72, QED 0.61
Compound (SMILES): Cc1cc(C)cc(N2C(=O)CSC2c2cccs2)c1
InChIKey: HUZQOJZBFAOJJW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 289.43, ALogP 4.14, HBA 3, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1
InChIKey: UKSDIBCTABSJOG-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 364.39, ALogP 3.61, HBA 6, HBD 2, PSA 93.19, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1
InChIKey: XQSPVLGHXVCSFK-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 438.51, ALogP 3.19, HBA 5, HBD 1, PSA 92.78, QED 0.55
Compound (SMILES): COc1ccc2c(c1)N=C(c1cccnc1)N=C(c1ccc(F)cc1)N2
InChIKey: VVTNUFOZIJCNFP-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 346.37, ALogP 4.18, HBA 5, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): CCCSc1nsc(SCCC)c1C(N)=O
InChIKey: SNFOBQQAYKYOQZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.45, ALogP 3.25, HBA 5, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): CC(C)c1ccc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CC2CCCO2)cc1
InChIKey: XJKTVPFBGUAFPX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 395.46, ALogP 4.16, HBA 5, HBD 1, PSA 79.98, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2ccc(Br)o2)cc1
InChIKey: LNLUUHHZBFYLCF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.22, ALogP 4.14, HBA 3, HBD 1, PSA 45.48, QED 0.89
Compound (SMILES): Cn1c(SCc2nc3ccccc3s2)nnc1-c1cccs1
InChIKey: AFPNNTBXPQTGNQ-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 Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.49, ALogP 4.45, HBA 7, HBD 0, PSA 43.6, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIKey: AZEPAMOXAPZAQY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.51, ALogP 3.71, HBA 6, HBD 0, PSA 94.58, QED 0.54
Compound (SMILES): CCc1c(C)nc2cc(-c3ccc(OC)c(OC)c3)nn2c1NCC1CC1
InChIKey: XYTGCOQWQYPXQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.47, ALogP 4.11, HBA 6, HBD 1, PSA 60.68, QED 0.68
Compound (SMILES): Cc1cc2cc(C#N)c(NCCN=C(S)NCCCN3CCOCC3)nc2cc1C
InChIKey: HZYMPQHYLSHNNP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.59, ALogP 2.73, HBA 6, HBD 3, PSA 85.57, QED 0.26
Compound (SMILES): O=S(=O)(CCNCc1cccs1)c1ccc(Cl)cc1
InChIKey: PFQFZCFNQQOYBU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.85, ALogP 2.97, HBA 4, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COCCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2cc1O
InChIKey: QJNXRTWGRGCAAS-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 = 11906.1 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.55, ALogP 3.34, HBA 10, HBD 2, PSA 115.05, QED 0.39
Compound (SMILES): C=C(CC1(CNP(=O)(c2ccccc2)c2ccccc2)CC1)c1ccccc1
InChIKey: IDBYWZZJVBKLTC-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.46, ALogP 5.39, HBA 1, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccs1
InChIKey: QSBKHLSLBKPGBU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.47, ALogP 3.48, HBA 4, HBD 2, PSA 44.37, QED 0.85
Compound (SMILES): CCCCN=C(S)N1CCN(CC)CC1.O=C(O)C(=O)O
InChIKey: NXXWNGIQSCPJMG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.39, ALogP 1.71, HBA 2, HBD 1, PSA 18.84, QED 0.34
Compound (SMILES): CC(C)(C)NC(=O)CSc1nncn1NCc1c(Cl)cccc1Cl
InChIKey: SXIVKIPJPQHZDQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.32, ALogP 3.34, HBA 6, HBD 2, PSA 71.84, QED 0.74
Compound (SMILES): CC1(C)CC(=O)c2sc(NC(=O)c3ccccc3)nc2C1
InChIKey: HRYGWQGTSUEQIC-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 300.38, ALogP 3.55, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(C2(c3ccc(NC(=O)/C=C/C(=O)O)cc3)c3ccccc3-c3ccccc32)cc1
InChIKey: AUJYUJIIDPDHHI-XPWSMXQVSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 544.56, ALogP 5.21, HBA 4, HBD 4, PSA 132.8, QED 0.2
Compound (SMILES): CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(Cc3ccccc3)[C@H]21
InChIKey: NFPVHTLSSCPGSZ-CPBHLAHYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 502.61, ALogP 5.48, HBA 3, HBD 0, PSA 57.69, QED 0.33
Compound (SMILES): COc1ccccc1OCCn1c(C(C)O)nc2ccccc21
InChIKey: QMMQMACIUDCYJG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 312.37, ALogP 3.18, HBA 5, HBD 1, PSA 56.51, QED 0.76
Compound (SMILES): COc1ccc(Cn2c(-c3ccccc3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1
InChIKey: KWXUZWRJWAVKOZ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.47, ALogP 3.97, HBA 6, HBD 0, PSA 66.12, QED 0.41
Compound (SMILES): CC(C)c1ccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: NOKBOOITJLOSDU-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 344.41, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@@H]2[C@@H](CC(=O)[C@H]2CC(=O)C(=O)N(C)C)CN1C(=O)c1ccccc1
InChIKey: HXHBRURELDARDD-NHYRXDMKSA-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 490.56, ALogP 2.17, HBA 6, HBD 0, PSA 101.06, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2)cc1Br
InChIKey: DTINGPKYLRIBCY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 439.31, ALogP 5.35, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=c1oc2ccccc2cc1-c1csc(NN=C2CCCCC2)n1
InChIKey: JZNQMJPTPNEBMF-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 339.42, ALogP 4.65, HBA 6, HBD 1, PSA 67.49, QED 0.56
Compound (SMILES): O=C1/C(=C/c2ccccc2)[C@@H](NC2CCCCC2)c2ccccc21
InChIKey: XJDKPLZUXCIMIS-MEPUESOJSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.43, ALogP 4.93, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1nn2c(-c3ccco3)nnc2c2ccccc12
InChIKey: XSLFSXKVSJKWDI-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 250.26, ALogP 2.85, HBA 5, HBD 0, PSA 56.22, QED 0.52
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2CCc2ccccc2)cc1
InChIKey: LJHPZZGRGZLJAI-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.5, ALogP 2.69, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCOc1ccc(NC(=O)N2CCC(c3nc4ccccc4[nH]3)CC2)cc1
InChIKey: FBQQTRRXSZASNT-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 364.45, ALogP 4.37, HBA 3, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N
InChIKey: UAIUNKRWKOVEES-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 240.35, ALogP 3.75, HBA 2, HBD 2, PSA 52.04, QED 0.75
Compound (SMILES): CN(C)c1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey: DOWIJKGYCPKWNC-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 210.19, ALogP 1.36, HBA 4, HBD 1, PSA 83.68, QED 0.6
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NCc1ccco1
InChIKey: SWUHKONRCGAIOS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 280.78, ALogP 3.95, HBA 2, HBD 2, PSA 37.53, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2c([N+](=O)[O-])c(C)nn2C)no1
InChIKey: YSUCXIVQVVZRGC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 265.23, ALogP 1.19, HBA 7, HBD 1, PSA 116.09, QED 0.66
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(-c2ccccc2)c(=O)c2ccc(C(=O)NCc3ccco3)cc21
InChIKey: ANRWQMGVDWSTIT-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 465.51, ALogP 4.03, HBA 6, HBD 1, PSA 86.24, QED 0.41
Compound (SMILES): CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2cccnc2)c1=N
InChIKey: YBKQOWQTXAYIGN-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 416.49, ALogP 2.41, HBA 7, HBD 2, PSA 105.14, QED 0.37
Compound (SMILES): O=C1CC(=O)N(Cc2ccco2)C(=S)N1
InChIKey: IBTFXINCHABEJP-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.24, ALogP 0.41, HBA 4, HBD 1, PSA 62.55, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(C(c2cccc([N+](=O)[O-])c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1
InChIKey: BGPNPCHJMQYBCR-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 413.47, ALogP 3.83, HBA 6, HBD 0, PSA 111.42, QED 0.42
Compound (SMILES): COc1cccc(NC(=O)OCCN2CCN(Cc3ccccc3)CCC2=O)c1
InChIKey: UCYXGLLCSOHXDG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 397.48, ALogP 2.98, HBA 5, HBD 1, PSA 71.11, QED 0.78
Compound (SMILES): CC(C)C(=O)NCCn1ccc2ccccc21
InChIKey: JNIWCLFADGNTLE-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 230.31, ALogP 2.41, HBA 2, HBD 1, PSA 34.03, QED 0.86
Compound (SMILES): CC(C)c1ccc(NC(=O)CNCC(c2ccccc2)N(C)C)cc1
InChIKey: VESOLZMCSGPSLG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 339.48, ALogP 3.64, HBA 3, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): Cc1ccc(C(=S)N2CCN(Cc3ccccc3)CC2)s1
InChIKey: WFMAPXFLJDUTCB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 316.49, ALogP 3.55, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): CCCN1CCN(C(c2cc3cc(OCC)ccc3nc2O)c2nnnn2C2CCCCC2)CC1
InChIKey: KMZXNCIZLHFHSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 479.63, ALogP 3.95, HBA 9, HBD 1, PSA 92.43, QED 0.52