lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OCC)C1c1cccs1
InChIKey: BCIWAEVENMUBNJ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 427.52, ALogP 4.25, HBA 7, HBD 0, PSA 65.07, QED 0.59
Compound (SMILES): CCc1ccc(-c2cc(C)no2)cc1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1
InChIKey: GRDKIYRDFMECMW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.5, ALogP 4.04, HBA 7, HBD 1, PSA 99.89, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)CC2(O)C(=O)N(CN3CCOCC3)c3ccccc32)cc1
InChIKey: CFVCKDPRYFUSMC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 2.09, HBA 5, HBD 1, PSA 70.08, QED 0.8
Compound (SMILES): C[N+]1(C)CCC[C@@H](OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIKey: GKNPSSNBBWDAGH-LJQANCHMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.44, ALogP 2.7, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc2[nH]cnc2c1
InChIKey: LSUFUTWCMUAOEF-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 255.25, ALogP 2.95, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): N#CCSc1nnc(COc2cccc3ccccc23)n1-c1ccccc1
InChIKey: NXCRCCSZOFDYQR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 372.45, ALogP 4.62, HBA 6, HBD 0, PSA 63.73, QED 0.46
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nnc(-c3ccco3)n2N)c(C)c1
InChIKey: YSYOGWWXTUJMPX-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 357.44, ALogP 2.91, HBA 7, HBD 2, PSA 98.97, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)c1ccccc1-c1nc(-c2ccccc2Cl)no1
InChIKey: SRQSCSZJKDFDKA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.83, ALogP 4.59, HBA 4, HBD 1, PSA 68.02, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC(=S)N(C)c3ccc(OC)cc3)cc2)cc1
InChIKey: DALXKLKPSSLHOT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 422.51, ALogP 4.76, HBA 5, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1ccc(C2c3ccc4ccccc4c3Oc3ncn(CCCN(C)C)c(=N)c32)cc1
InChIKey: TVZWPPUCJIAREL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 440.55, ALogP 4.76, HBA 6, HBD 1, PSA 63.37, QED 0.41
Compound (SMILES): Nc1ncnc2c1nc(Br)n2[C@H]1O[C@H]2COP(=O)(O)O[C@H]2[C@@H]1O
InChIKey: DVKQVRZMKBDMDH-HJGQOHIQSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.11, ALogP -0.05, HBA 10, HBD 3, PSA 154.84, QED 0.43
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2ccc(C(=O)O)cc2)cc1
InChIKey: UGDHSECGBGLVBQ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.43, ALogP 4.8, HBA 4, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(OCc3ccccc3)cc1)[C@@H]1c3ccccc3[C@@H]2[n+]2ccccc21
InChIKey: MRGLZHLNBDYVNT-GCFVYEKYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.53, ALogP 4.41, HBA 3, HBD 0, PSA 50.49, QED 0.34
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)C1CCCCC1
InChIKey: RGVWRGXYMZSDFE-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 318.4, ALogP 3.59, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccc(CNC(=O)Cn2cncn2)cc1
InChIKey: QBPFZOGUUCEUMB-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 230.27, ALogP 0.9, HBA 4, HBD 1, PSA 59.81, QED 0.85
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CCN(Cc3ccncc3)CC2)CC1
InChIKey: OBKBGTZPICBCBT-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 41.37, QED 0.85
Compound (SMILES): Cc1sc2ncnc(SCC#N)c2c1C
InChIKey: NTLHHFHLYQYSCK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 235.34, ALogP 2.92, HBA 5, HBD 0, PSA 49.57, QED 0.59
Compound (SMILES): COC(=O)CCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1
InChIKey: KJTJAHIZVGKQHD-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 481.96, ALogP 2.87, HBA 7, HBD 2, PSA 114.04, QED 0.56
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCc2c(C)nn(-c3ccc(N4CCOCC4)nn3)c2C)cc1
InChIKey: UVLDVXPXNCKQAJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 2.89, HBA 8, HBD 1, PSA 102.24, QED 0.55
Compound (SMILES): Cc1ccc(N(C)C(CNS(=O)(=O)c2ccccc2)c2ccccc2)cc1
InChIKey: RDXLIITWACPSPI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 4.15, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): Clc1ccc(-c2[nH]nc3c2CCC3)cc1Cl
InChIKey: PBRQAUPRVREONC-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 253.13, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.82
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Cl)c1
InChIKey: FUZUBPPJMNACCS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.94, ALogP 3.37, HBA 6, HBD 1, PSA 101.62, QED 0.62
Compound (SMILES): Cc1nc([N+](=O)[O-])nn1C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: GCXVVAXZOUZPFA-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 341.21, ALogP 2.94, HBA 5, HBD 0, PSA 73.85, QED 0.47
Compound (SMILES): N#Cc1c(N)nc(SC2CCCCC2=O)c(C#N)c1-c1ccco1
InChIKey: LZYKIDFTMVRJCK-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 338.39, ALogP 3.27, HBA 7, HBD 1, PSA 116.7, QED 0.91
Compound (SMILES): O=C(CCN1CCOCC1)N1CCc2c([nH]c3ccccc23)C1c1cccc(Cl)c1
InChIKey: CIWDYMHOQXSHQT-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 activators: cell-based high throughput assay to measure STAT1 activation. (Class of assay: confirmatory) [Related pubchem assays: 1267, 871, 932, 1309, 1318 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 423.94, ALogP 4.02, HBA 3, HBD 1, PSA 48.57, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3oc4ccccc4c32)cc1Cl
InChIKey: AINDULIFRSJADG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 489.92, ALogP 4.26, HBA 7, HBD 1, PSA 95.47, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)Nc2cccc(C)c2C)CC1
InChIKey: PZMVHWBTAAZMTQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.51, ALogP 3.26, HBA 4, HBD 2, PSA 56.84, QED 0.81
Compound (SMILES): Cc1cc2nc(CSc3ccccc3)cc(O)n2n1
InChIKey: WSJBQXXWUPYAOH-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 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 271.35, ALogP 3.04, HBA 5, HBD 1, PSA 50.42, QED 0.74
Compound (SMILES): Cc1sc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C#N)c1C
InChIKey: QZBSJZWPFXECCH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.56, ALogP 4.74, HBA 8, HBD 1, PSA 83.08, QED 0.47
Compound (SMILES): O=C(NCc1cccs1)C(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12
InChIKey: GEAQIPQWAGILJV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 395.48, ALogP 2.82, HBA 5, HBD 1, PSA 71.41, QED 0.52
Compound (SMILES): N#C/C(=C\c1ccc(N2CCCCC2)o1)C(N)=O
InChIKey: XMPSZTZMDNFAKA-CSKARUKUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.28, ALogP 1.66, HBA 4, HBD 1, PSA 83.26, QED 0.65
Compound (SMILES): COc1ccc(-c2nc(N)nc(C)c2Oc2ccccc2Br)c(O)c1
InChIKey: ITSDVDCVLDDEEE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 402.25, ALogP 4.3, HBA 6, HBD 2, PSA 90.49, QED 0.68
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)sc1C(=O)c1ccc(F)cc1
InChIKey: WWGPTHOMFHDEEC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 347.8, ALogP 4.49, HBA 5, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): CCOc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4C)CC3)c(C#N)cc2c1
InChIKey: OCPGMAMTVAVEGQ-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 429.52, ALogP 4.56, HBA 5, HBD 1, PSA 81.49, QED 0.66
Compound (SMILES): Cc1nc(/N=N\c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1O
InChIKey: PNFZSRRRZNXSMF-MSUUIHNZSA-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 511.38, ALogP 1.43, HBA 11, HBD 5, PSA 250.41, QED 0.15
Compound (SMILES): O=C1c2ccccc2C(O)N1Cc1ccco1
InChIKey: YOPBSAFNYIJINC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 229.24, ALogP 1.93, HBA 3, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccncc1
InChIKey: PPEQZNIWAAFDHQ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 274.35, ALogP 3.06, HBA 4, HBD 1, PSA 51.22, QED 0.87
Compound (SMILES): COc1ccc(NC(=O)ON=C2c3ccccc3-c3ccccc32)cc1
InChIKey: MCEKMHPPYCOROC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 344.37, ALogP 4.68, HBA 4, HBD 1, PSA 59.92, QED 0.43
Compound (SMILES): Cc1ccc(N=Nc2ccc(N)cc2C)c(S(N)(=O)=O)c1
InChIKey: UFCBDPKSFCONKF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 304.38, ALogP 2.95, HBA 5, HBD 2, PSA 110.9, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)C2(S(=O)(=O)c3ccccc3)CC=CC2)cc1
InChIKey: SHDMYIHFSDUVQB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.46, ALogP 3.17, HBA 3, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): COc1ccc(/C=C/c2n[nH]c(-c3ccccc3O)n2)cc1
InChIKey: QOJKRAIHYYDPNU-DHZHZOJOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 293.33, ALogP 3.36, HBA 4, HBD 2, PSA 71.03, QED 0.77
Compound (SMILES): O=C(COC(=O)c1[nH]nc2ccccc12)c1cc(F)ccc1F
InChIKey: OIBSHFJNIHXKSU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.26, ALogP 2.88, HBA 4, HBD 1, PSA 72.05, QED 0.59
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: AWFOICWLUXROFE-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 313.31, ALogP 2.5, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): COc1ccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)cc1
InChIKey: ZMBRMQPHUQPXRG-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 359.33, ALogP 1.63, HBA 5, HBD 1, PSA 71, QED 0.89
Compound (SMILES): COc1cccc(-n2c(=O)c3sc4ccccc4c3n(CC(=O)Nc3ccc(F)cc3F)c2=O)c1
InChIKey: OICJSYPYPXQXBM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 493.49, ALogP 4.29, HBA 7, HBD 1, PSA 82.33, QED 0.4
Compound (SMILES): Cl.O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: LPZDWGPISSLTIM-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 548.69, ALogP 5.38, HBA 8, HBD 2, PSA 118.87, QED 0.27
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12.CS(=O)(=O)O
InChIKey: PDRNWCSSKYGQJG-DMANTBTJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 444.44, ALogP -0.21, HBA 9, HBD 6, PSA 181.62, QED 0.34
Compound (SMILES): Cc1ccc(CCN2C3=NC[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1
InChIKey: MULFGPIFJIFKFH-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 > 92526 nM (pChEMBL 4.033999919891357)
Descriptors: MW 474.65, ALogP 3.91, HBA 5, HBD 2, PSA 68.17, QED 0.51
Compound (SMILES): O=C(O)CCc1nn2cc(-c3ccccc3)nc2nc1O
InChIKey: ZSURWZCERICLCI-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 284.28, ALogP 1.51, HBA 6, HBD 2, PSA 100.61, QED 0.75
Compound (SMILES): Cc1ccn2cc(-c3nonc3C)cc2c1
InChIKey: LINODUCFMAMRFQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.24, ALogP 2.61, HBA 4, HBD 0, PSA 43.33, QED 0.62
Compound (SMILES): CCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CCC)c1=O
InChIKey: VPRXXFCMSNHHCI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.51, ALogP 3.63, HBA 5, HBD 3, PSA 100.43, QED 0.42
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)N3CCN(c4cccc(OC)c4)CC3)c(C)o2)cc1
InChIKey: IAOBXTCQCGSRPE-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  3022 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.62, ALogP 4.64, HBA 7, HBD 0, PSA 68.04, QED 0.44
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2ccccc2)c2ccccn2)cc1
InChIKey: ZGKGUABEGIJTHY-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 332.4, ALogP 4, HBA 3, HBD 0, PSA 42.43, QED 0.68
Compound (SMILES): CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc2cc(Br)ccc2o1
InChIKey: XNCAWHBAYZBTBT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.34, ALogP 5.45, HBA 6, HBD 0, PSA 60.92, QED 0.29
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)Nc1nc2ccccc2s1
InChIKey: YTJAVXWZTLORKR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Potentiators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 639 (Primary screen preceding this dose response confirmation assay.)]
Measurement: EC50 = 6226.15 nM (pChEMBL 5.210000038146973)
Descriptors: MW 376.4, ALogP 3.39, HBA 7, HBD 1, PSA 90.02, QED 0.49
Compound (SMILES): Cc1ccc(NC2=NC(c3ccccc3)n3c(nc(C)cc3=O)N2)c(C)c1
InChIKey: FAQYJYJNIDNIGD-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 359.43, ALogP 3.61, HBA 6, HBD 2, PSA 71.31, QED 0.73
Compound (SMILES): O=C(CSc1ccccc1C(=O)NCCCN1CCCC1=O)NCc1ccco1
InChIKey: VRQIPAKQVHLHEQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 415.52, ALogP 2.43, HBA 5, HBD 2, PSA 91.65, QED 0.46
Compound (SMILES): COc1ccc(-c2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1
InChIKey: GHIYDMZSABPASM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.47, ALogP 3.23, HBA 6, HBD 1, PSA 66.15, QED 0.73
Compound (SMILES): Nc1nc(SCCc2ccccc2)c2nc[nH]c2n1
InChIKey: PAAAKNYXXIVNCJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 271.35, ALogP 2.27, HBA 5, HBD 2, PSA 80.48, QED 0.56
Compound (SMILES): CSc1nc(-c2ccccc2)nn1C(=O)c1ccccc1
InChIKey: IXBWIERGNHGIDD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 295.37, ALogP 3.36, HBA 5, HBD 0, PSA 47.78, QED 0.7
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2ncccn2)c1
InChIKey: ATBDHWDDNUYISY-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 305.36, ALogP 2.22, HBA 6, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(N)=S
InChIKey: ABHZSCLGDWVDOY-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 287.17, ALogP 3.59, HBA 3, HBD 1, PSA 52.05, QED 0.86
Compound (SMILES): COCOc1cc(OC)ccc1C(=O)/C=C\c1ccc2c(c1)OCO2
InChIKey: RXJXFVXIDAILKB-CLTKARDFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 342.35, ALogP 3.3, HBA 6, HBD 0, PSA 63.22, QED 0.44
Compound (SMILES): CCn1c(C)nc2cc(-c3nnc(-c4c(-c5ccccc5)noc4C)o3)ccc21
InChIKey: TTZRSZJRAFHWKW-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 385.43, ALogP 5.05, HBA 7, HBD 0, PSA 82.77, QED 0.43
Compound (SMILES): CCCC(=O)n1nc(-c2cccnc2)nc1NCc1ccccc1
InChIKey: WBIKFLYXZQQTKG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 321.38, ALogP 3.39, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): COc1ccccc1CN1CC2(CCN(C(=O)c3cccc(F)c3)CC2)C1
InChIKey: FOGGKLXJKCGHRJ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.45, ALogP 3.57, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): COc1ccc(-n2c(N)c(Br)c(=O)[nH]c2=O)cc1
InChIKey: ONUISCLVTUEXCR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.12, ALogP 0.88, HBA 5, HBD 2, PSA 90.11, QED 0.86
Compound (SMILES): CCC(=O)OC1(C)C(=O)C=C2C=C(CCCCNC(=O)OC(C)(C)C)OC=C2C1=O
InChIKey: FCDJOYGRBWXUNX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.47, ALogP 3.27, HBA 7, HBD 1, PSA 108, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc(-c4cccnc4)ccc3c2N)cc1
InChIKey: FWNSLTYTSOJHOP-UHFFFAOYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 40554 nM (pChEMBL 4.389999866485596)
Descriptors: MW 376.44, ALogP 4.2, HBA 6, HBD 2, PSA 90.13, QED 0.56
Compound (SMILES): Cc1cc(C)cc(OCC(=O)NNC(=O)c2cc3ccccc3o2)c1
InChIKey: IORBSUTUVGBYIQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.36, ALogP 2.89, HBA 4, HBD 2, PSA 80.57, QED 0.72
Compound (SMILES): COc1cc(N)ccc1NC(=O)c1cccs1
InChIKey: VHUBZFLMNOXBJF-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 248.31, ALogP 2.59, HBA 4, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC1(C)Cc2c(sc3nc(S)nc(N)c23)CO1
InChIKey: UQBUKAJAMPQGHP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 267.38, ALogP 2.41, HBA 6, HBD 2, PSA 61.03, QED 0.57
Compound (SMILES): Oc1nc(CSc2ncnc3sc(-c4ccccc4)cc23)nc2ccccc12
InChIKey: IFZGEOUBVGAOLZ-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 402.5, ALogP 5.3, HBA 7, HBD 1, PSA 71.79, QED 0.32
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnnn3-c3ccc(F)cc3)C2=O)cc1
InChIKey: WISVSLCHFICAAB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 399.41, ALogP 2.23, HBA 8, HBD 0, PSA 90.21, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)C23CC4CC(CC(C4)C2)C3)c1
InChIKey: ZQOTYTYAXQOSLY-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 433.57, ALogP 3.66, HBA 5, HBD 0, PSA 80.75, QED 0.58
Compound (SMILES): c1ccc(-c2cccc(N3CC4(CCNCC4)C3)c2)cc1
InChIKey: OSZPSFZYYBYAQU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.4, ALogP 3.54, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cccc(OC)c1
InChIKey: QLWDSUPKFMVWAH-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 291.33, ALogP 2.8, HBA 5, HBD 1, PSA 64.63, QED 0.88
Compound (SMILES): c1ccc(-c2ccc(C3=Nn4c(nnc4-c4cc(-c5ccccc5)[nH]n4)SC3)cc2)cc1
InChIKey: TZFAMUNSQMIJJV-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 434.53, ALogP 5.36, HBA 6, HBD 1, PSA 71.75, QED 0.41
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)O
InChIKey: HUQOLZUHGMRQFS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 236.65, ALogP 3.61, HBA 2, HBD 1, PSA 50.44, QED 0.87
Compound (SMILES): N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(CC2CCCO2)c1=O
InChIKey: VWQXIFQOTYLMML-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.78, ALogP 2.49, HBA 6, HBD 1, PSA 92.32, QED 0.85
Compound (SMILES): COc1cccc(C(=O)NC(=S)Nc2cccnc2)c1
InChIKey: FESWVHLFJHCZRC-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 287.34, ALogP 2.22, HBA 4, HBD 2, PSA 63.25, QED 0.85
Compound (SMILES): CN(c1ccc(C(=O)Nc2ccccc2Sc2ccccc2)cc1)S(C)(=O)=O
InChIKey: GBLAPOQEXXBLDN-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 412.54, ALogP 4.49, HBA 4, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC)c(CSCC(=O)O)c3)cc2OC)cc1
InChIKey: CZTUKEFZPSLDHS-IZZDOVSWSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 536.6, ALogP 5.28, HBA 8, HBD 1, PSA 108.36, QED 0.18
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c1C
InChIKey: DHGZULLJAAUTSF-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 430.53, ALogP 2.85, HBA 6, HBD 1, PSA 92.78, QED 0.71
Compound (SMILES): CCc1ccc(OCC(=O)NC(=S)Nc2ccc(C)cc2C)c(Br)c1
InChIKey: ZLLYDCCBOVQMFM-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 421.36, ALogP 4.52, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): CCOC(=O)C1CCN(C(=O)Cc2c(C(=O)O)n(C)c3ccccc23)CC1
InChIKey: VFRMGHBYSYWSGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serotonin) Receptor Subtype 1A (5HT1A). (Class of assay: confirmatory) [Related pubchem assays: 567, 574 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 372.42, ALogP 2.22, HBA 5, HBD 1, PSA 88.84, QED 0.81
Compound (SMILES): O=S(=O)(NCC(c1ccco1)N1CCN(c2ccccc2F)CC1)c1ccccc1
InChIKey: QNVNPRSAXBXPKI-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 429.52, ALogP 3.26, HBA 5, HBD 1, PSA 65.79, QED 0.62
Compound (SMILES): Cc1cc(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)c(C)o1
InChIKey: BAHLWRXAIUTJEZ-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 347.36, ALogP 3.91, HBA 3, HBD 0, PSA 50.52, QED 0.79
Compound (SMILES): CC(C)c1ccc(Nc2nnc(SC3CCOC3=O)s2)cc1
InChIKey: UKDCMYKKXNUKFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.45, ALogP 3.81, HBA 7, HBD 1, PSA 64.11, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)N(CCC(C)C)C(C)c2ccccn2)c(OC)c1
InChIKey: GCEOXMRDLSVMCS-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: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.48, ALogP 4.74, HBA 4, HBD 1, PSA 63.69, QED 0.73
Compound (SMILES): N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1Cc1ccco1
InChIKey: XTOYWMZBOPJBBF-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 367.41, ALogP 5.08, HBA 5, HBD 1, PSA 67.95, QED 0.48
Compound (SMILES): Cn1c(CSc2nc3ccccc3s2)nc2ccccc21
InChIKey: HKWHBXMJRSNVSG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  17400 nM (pChEMBL 4.758999824523926)
Descriptors: MW 311.44, ALogP 4.48, HBA 5, HBD 0, PSA 30.71, QED 0.52
Compound (SMILES): CCc1ccc(Oc2cc(C)nc(N)n2)cc1
InChIKey: NSVUJDXSGNZKSL-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 229.28, ALogP 2.72, HBA 4, HBD 1, PSA 61.03, QED 0.88
Compound (SMILES): CC1=C(c2ccc(C)c(C)c2)S(=O)(=O)N=C1N1CCC(C(=O)NCc2ccc(N(C)C)cc2)CC1
InChIKey: DBGQSXUAQXQIQF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 494.66, ALogP 3.87, HBA 5, HBD 1, PSA 82.08, QED 0.68
Compound (SMILES): Cc1cccc(NC(=O)c2sc3nc4c(c(-c5cccs5)c3c2N)CN(C)CC4)c1
InChIKey: NOVBDZFIWUWQPR-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 434.59, ALogP 5.16, HBA 6, HBD 2, PSA 71.25, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3cccc(OC)c3)=NO2)cc1
InChIKey: LBWXZAGNNOVAFH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.38, ALogP 2.51, HBA 5, HBD 1, PSA 69.15, QED 0.88