lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)SC2C(C(=O)O)N=C(Cc3ccccc3)N2C1C(=O)O
InChIKey: PSPRNQOVLYLHSA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  12234 nM (pChEMBL 4.9120001792907715)
Descriptors: MW 334.4, ALogP 1.7, HBA 5, HBD 2, PSA 90.2, QED 0.87
Compound (SMILES): CC1(C)Nc2ccccc2N(CC(=O)N2CCCCC2)C1=O
InChIKey: BTKBKKDQULETGM-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1962 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.39, ALogP 2.24, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(C(F)(F)F)ccc4n3CCCO)n2)ccc1Cl
InChIKey: LJKQCFCAYJHNCF-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5170 nM (pChEMBL 5.2870001792907715)
Descriptors: MW 525.94, ALogP 5.78, HBA 8, HBD 2, PSA 106.11, QED 0.21
Compound (SMILES): CCOC(=O)c1c2c(n(Cc3ccccc3)c1C)C(=O)C(=O)c1ccccc1-2
InChIKey: FPJGLEYOEDMWDB-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.41, ALogP 4.07, HBA 5, HBD 0, PSA 65.37, QED 0.51
Compound (SMILES): O=c1c2cc(Br)ccc2[s+]([O-])n1-c1ccccc1
InChIKey: AFELPQKOPQDMHC-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 322.18, ALogP 3.48, HBA 3, HBD 0, PSA 45.06, QED 0.64
Compound (SMILES): CCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: YTNRXSKHWJUPPW-XYOKQWHBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.22, HBA 5, HBD 1, PSA 97.74, QED 0.35
Compound (SMILES): COc1ccc(CN2CCN(c3ccccn3)CC2)c(OC)c1
InChIKey: QQGNDQVWIIZEIC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92468 nM (pChEMBL 4.033999919891357)
Descriptors: MW 313.4, ALogP 2.42, HBA 5, HBD 0, PSA 37.83, QED 0.85
Compound (SMILES): CCCCn1c(SCC(=O)N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: QTJYCLWWLRQCFS-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 379.49, ALogP 0.95, HBA 8, HBD 0, PSA 82.13, QED 0.7
Compound (SMILES): CCN(CC)CCNC(=O)C(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl
InChIKey: LPAJESSSQHVIDM-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify activators of the function of SWI/SNF related, matrix associated, actin dependent regulator of chromatin, subfamily a, member 2 (SMARCA2, BRM). (Class of assay: confirmatory) 
Measurement: EC50 > 91189 nM (pChEMBL 4.039999961853027)
Descriptors: MW 392.54, ALogP 4.33, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=c1c2ccc(F)cc2sn1-c1cc(Cl)ccc1Cl
InChIKey: HLIPVZZPGZFAPZ-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 384.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 314.17, ALogP 4.5, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CC[C@]1(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCC(=O)c3ccccc3)N21.O=C(O)C(F)(F)F
InChIKey: HCEWVTGTLJNZDQ-BDKDTPMBSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 505.6, ALogP 2.78, HBA 8, HBD 0, PSA 96.35, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccc(F)cc1
InChIKey: YSGRDPNYGMQUTB-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): COc1ccc(N2CCN(C(=O)CCNC(=O)Cn3ccc4ccccc4c3=O)CC2)cc1
InChIKey: ATNGVCADPFUHNZ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8162 nM (pChEMBL 5.090000152587891)
Descriptors: MW 448.52, ALogP 1.87, HBA 6, HBD 1, PSA 83.88, QED 0.6
Compound (SMILES): O=C(NC(=S)Nc1cccc2cccnc12)c1cccs1
InChIKey: XDHSYBVDZZESJO-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 3.31 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.41, ALogP 3.42, HBA 4, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): Clc1ccc(OCCNCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LIYKCJILVOEYKC-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  4730.7 nM (pChEMBL 5.324999809265137)
Descriptors: MW 275.78, ALogP 3.55, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCn1cc(CN2CCC(n3nccc3NC(=O)CCCc3ccccc3)CC2)cn1
InChIKey: NCTRMYRUGNIJRX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  1188 nM (pChEMBL 5.925000190734863)
Descriptors: MW 420.56, ALogP 3.9, HBA 6, HBD 1, PSA 67.98, QED 0.57
Compound (SMILES): CN(C)c1ccc2c3c(ccc(N(C)C)c13)C(=O)OC2
InChIKey: GIBDDRPCLFVDKU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 8405 nM (pChEMBL 5.079999923706055)
Descriptors: MW 270.33, ALogP 2.64, HBA 4, HBD 0, PSA 32.78, QED 0.79
Compound (SMILES): O=C(NCCCCc1ccccc1)NC[C@@H]1CC[C@@H](Cc2ccc(-c3ccccc3)cc2)O1
InChIKey: ZMFMXLUFGRGZSQ-NSOVKSMOSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 442.6, ALogP 5.77, HBA 2, HBD 2, PSA 50.36, QED 0.39
Compound (SMILES): COC(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N
InChIKey: SZECXZKXICBCHV-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 290.27, ALogP 2.55, HBA 5, HBD 0, PSA 62.98, QED 0.63
Compound (SMILES): Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccncc1
InChIKey: CLPXUHFRBAZGOC-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.52, ALogP 2.26, HBA 8, HBD 1, PSA 100.27, QED 0.56
Compound (SMILES): COc1ccccc1NC(=O)COC(=O)C12CC3CC(CC(Br)(C3)C1)C2
InChIKey: SAHPPZJDNUZVEW-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 422.32, ALogP 3.91, HBA 4, HBD 1, PSA 64.63, QED 0.58
Compound (SMILES): O=C(Nc1ccccc1F)c1cc(-c2ccco2)nc2ccccc12
InChIKey: GOTAWSOQLQCBLC-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8250 nM (pChEMBL 5.079999923706055)
Descriptors: MW 332.33, ALogP 4.89, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): O=C(COC(=O)c1cnccn1)NCc1ccccc1
InChIKey: YSQCKQUUINZTGQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.28, ALogP 0.95, HBA 5, HBD 1, PSA 81.18, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(NN=Cc2ccccc2O)nc1
InChIKey: WBHPJBOSCFRQFT-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1
InChIKey: AQBJVDXPWALSOW-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 349.43, ALogP 3.45, HBA 3, HBD 1, PSA 48.57, QED 0.79
Compound (SMILES): COc1ccc(C(=O)Cn2c(=O)oc3ccc(C)cc32)cc1
InChIKey: XNQAUQLKKDBKJW-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  36680 nM (pChEMBL 4.435999870300293)
Descriptors: MW 297.31, ALogP 2.79, HBA 5, HBD 0, PSA 61.44, QED 0.69
Compound (SMILES): Cc1cccc2sc(NC(=O)C3CC3)nc12
InChIKey: AIOKJYZOUZDXPH-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 232.31, ALogP 2.95, HBA 3, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): COc1ccccc1NC(=O)c1cc2ccccc2o/c1=N\O
InChIKey: LSTLIORCEMTQDG-ZPHPHTNESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 310.31, ALogP 2.98, HBA 5, HBD 2, PSA 84.06, QED 0.58
Compound (SMILES): CCC(C)C(NC(=O)[C@@H](NC(=O)c1ccccc1F)C(C)C)C(=O)OC
InChIKey: OPKXPDLKLJWDGG-NRAUKZCXSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  30709 nM (pChEMBL 4.513000011444092)
Descriptors: MW 366.43, ALogP 2.28, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): CCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=S)CCCCC2
InChIKey: TVRUZMPSLCNOGH-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 8473 nM (pChEMBL 5.070000171661377)
Descriptors: MW 343.45, ALogP 3.38, HBA 5, HBD 1, PSA 56.03, QED 0.87
Compound (SMILES): Br.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O
InChIKey: IWSVSZYIGVGHCN-RYQNUWOSSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 326.44, ALogP 3.4, HBA 4, HBD 1, PSA 45.59, QED 0.94
Compound (SMILES): O=C(COC(=O)c1ccc(O)cc1O)Nc1cccc2ccccc12
InChIKey: BWPBSMVOCQUVAP-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 337.33, ALogP 3.05, HBA 5, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): COc1cc(OC)cc(N2C(=O)CSC23C(=O)Nc2ccccc23)c1
InChIKey: KZTNAMOBVZMTIJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO-K1 cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 356.4, ALogP 2.59, HBA 5, HBD 1, PSA 67.87, QED 0.92
Compound (SMILES): Cc1cc(C)n(CCC(=O)N2CCCC(Nc3ccc(F)cc3)C2)n1
InChIKey: HWYRPXQSKPZWHD-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 33341 nM (pChEMBL 4.480000019073486)
Descriptors: MW 344.43, ALogP 3.13, HBA 4, HBD 1, PSA 50.16, QED 0.91
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NCC(C)(C)N3CCOCC3)no2)cc1C
InChIKey: BTZXAXMAVFTNQI-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  1 nM (pChEMBL 9)
Descriptors: MW 387.48, ALogP 2.71, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): COc1cc(C(=S)NCc2ccc(F)c(C)c2)ccc1O
InChIKey: IRFCUPDKVSQYCI-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.37, ALogP 3.31, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): CCOC(=O)Nc1ccc(C)cc1NC(=O)OCC
InChIKey: XVNIXHLFSZPRSR-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 3.13, HBA 4, HBD 2, PSA 76.66, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc2[nH]c(C3CCCCC3)nc2c1
InChIKey: XEXQEMFMAYLGIT-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 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 257.34, ALogP 3.57, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): CCOc1cc2c(cc1OCC)-n1cccc1C(c1cccc([N+](=O)[O-])c1)NC2.Cl
InChIKey: NXJGLUZOORIVGX-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  96053 nM (pChEMBL 4.017000198364258)
Descriptors: MW 393.44, ALogP 4.38, HBA 6, HBD 1, PSA 78.56, QED 0.5
Compound (SMILES): Cc1cc(C)c2c(=N)c3ccccc3n(CCCCCCCCn3c4ccccc4c(=N)c4c(C)cc(C)nc43)c2n1.Cl
InChIKey: HBKUXCGREBXUKR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 50300 nM (pChEMBL 4.300000190734863)
Descriptors: MW 556.76, ALogP 7.93, HBA 6, HBD 2, PSA 83.34, QED 0.14
Compound (SMILES): Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3cn(C)nc3C)C3=C2CC(C)(C)CC3=O)cc1
InChIKey: CNDWHZXIJRHFSW-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 6284 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.62, ALogP 5.93, HBA 5, HBD 0, PSA 55.2, QED 0.56
Compound (SMILES): Cc1csc(-n2sc3ccccc3c2=O)n1
InChIKey: SIAIUZRYGLHACR-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.33, ALogP 2.82, HBA 5, HBD 0, PSA 34.89, QED 0.66
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: XGRJREIUXZWFGH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 443.4, ALogP 5.5, HBA 6, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: GAWCQNPYZRKFGL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2334, AID2335, AID2475]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.31, ALogP 2.75, HBA 6, HBD 1, PSA 87.21, QED 0.78
Compound (SMILES): COc1ccccc1C=CC(=O)C=Cc1ccccc1OC
InChIKey: RCZMPCUUTSDNAJ-UHFFFAOYSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  6464 nM (pChEMBL 5.189000129699707)
Descriptors: MW 294.35, ALogP 4, HBA 3, HBD 0, PSA 35.53, QED 0.76
Compound (SMILES): CCCOc1ccc(-c2nc(NC)c3ccccc3n2)cc1
InChIKey: ZCKSAPRSZNALFI-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Dose responses of compound inhibitions on streptokinase expression and effects on viability in Group A streptococci Measured in Microorganism System Using Plate Reader - 2014-03_Inhibitor_Dose_DryPowder_Viability_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1677]
Measurement: AC50 = 31584 nM (pChEMBL 4.5)
Descriptors: MW 293.37, ALogP 4.13, HBA 4, HBD 1, PSA 47.04, QED 0.77
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: SSVXTBIWZSZQKW-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.42, ALogP 3.74, HBA 5, HBD 1, PSA 67.6, QED 0.76
Compound (SMILES): O=C(COc1ccc(Cl)cc1)Nc1nnc(-c2ccc(F)cc2)o1
InChIKey: HAGMEVSLNMNGQI-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 Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1800 nM (pChEMBL 5.744999885559082)
Descriptors: MW 347.73, ALogP 3.55, HBA 5, HBD 1, PSA 77.25, QED 0.76
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccccc21)NCCCN1CCN(Cc2ccccc2)CC1
InChIKey: UKZFMKRKKHNGSN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 457.58, ALogP 2.58, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): CCn1c(Oc2cccc(Br)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: DTFMRGCVCJQAJX-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): 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 = 25785 nM (pChEMBL 4.590000152587891)
Descriptors: MW 379.21, ALogP 2.01, HBA 7, HBD 0, PSA 71.05, QED 0.7
Compound (SMILES): Cc1ccc(OCCCOc2ccc(C)nc2[N+](=O)[O-])c([N+](=O)[O-])n1
InChIKey: HCSYYTVPISNVQL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.32, ALogP 2.76, HBA 8, HBD 0, PSA 130.52, QED 0.4
Compound (SMILES): O=C(O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIKey: HAVNRFQWAXTDTI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 360.44, ALogP 3.27, HBA 6, HBD 1, PSA 71.89, QED 0.91
Compound (SMILES): CCOC(=O)c1c(C)nc2c(c1-c1ccccc1)C(=O)CC(C)(C)C2
InChIKey: HMPNSVDJZAEYIL-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.42, ALogP 4.39, HBA 4, HBD 0, PSA 56.26, QED 0.78
Compound (SMILES): CCCCN(Cc1ccccc1)S(=O)(=O)c1cc2c(cc1Br)CC(C)N2C(C)=O
InChIKey: CVFUETLCFVWKPL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 479.44, ALogP 4.74, HBA 3, HBD 0, PSA 57.69, QED 0.58
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)cc1O
InChIKey: QKYBIHYRNILZDG-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.49
Compound (SMILES): COc1ccc2c3c(ccc2c1)C(O)=C(C=O)CC3
InChIKey: GWOFSYNUPGXUBF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 254.28, ALogP 3.26, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): CCN1CCC(O)(/C=C/c2ccc(C)cc2)C(C(=O)/C=C/c2ccc(C)cc2)C1.Cl
InChIKey: SOSNCYMKWIVYBS-CKUBSENYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 389.54, ALogP 4.67, HBA 3, HBD 1, PSA 40.54, QED 0.73
Compound (SMILES): O=C1NC[C@H](c2ccccc2)OC(=O)[C@H](Cc2ccc(F)cc2)CC/C=C/C[C@H]1CC(=O)N(CCO)Cc1ccccc1
InChIKey: XLVFAOACBLRJTI-WEANYMQWSA-N
Target: C-X-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P32302
Assay: PubChem BioAssay. Dose Response counterscreen of small molecule antagonists of the CXCR6 receptor using a CXCR5 receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) 
Measurement: IC50  1450 nM (pChEMBL 5.839000225067139)
Descriptors: MW 586.7, ALogP 5.15, HBA 5, HBD 2, PSA 95.94, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1cc2c(s1)CCCCC2
InChIKey: BZXFRVYHKUFYBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.58, ALogP 3.3, HBA 6, HBD 1, PSA 84.94, QED 0.71
Compound (SMILES): Cc1cccc2c(SCC(=O)NCC3CCCO3)nc(-c3ccc(F)cc3)nc12
InChIKey: CEZNOHQWEHKPJP-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.5, ALogP 4.13, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: KTSCATDOBTVQAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.63, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): CC(=NNC(=S)N1CC2CCC(CC2)C1)c1ccncn1
InChIKey: RVJBBAQRNVSEOO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3978 nM (pChEMBL 5.400000095367432)
Descriptors: MW 303.43, ALogP 2.2, HBA 4, HBD 1, PSA 53.41, QED 0.52
Compound (SMILES): Fc1ccc(C2Nc3ccccc3C3C=CCC32)cc1
InChIKey: CUZKSHUSJWGIED-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.33, ALogP 4.65, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CN(C)/C=N/c1ncnc2c1cnn2-c1ccc(C(F)(F)F)cn1
InChIKey: HPIBBTRLLYUCAF-ODCIPOBUSA-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 335.29, ALogP 2.45, HBA 6, HBD 0, PSA 72.09, QED 0.54
Compound (SMILES): CC(=O)N(C)c1cccc(-c2ccc3nnc(C)n3n2)c1
InChIKey: WPAQLESUVYGUJZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 bromodomain-1
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 281.32, ALogP 2.08, HBA 5, HBD 0, PSA 63.39, QED 0.72
Compound (SMILES): Cc1[nH]c(C)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1C(=O)N1CCCC1
InChIKey: HMPYAXRHWOWFQV-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 16133 nM (pChEMBL 4.789999961853027)
Descriptors: MW 404.54, ALogP 2.41, HBA 4, HBD 2, PSA 85.51, QED 0.77
Compound (SMILES): O=C(CP(=O)(c1ccccc1)c1ccccc1)Nn1cnnc1
InChIKey: MZCKZCYQTUGAAX-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 326.3, ALogP 1.36, HBA 5, HBD 1, PSA 76.88, QED 0.72
Compound (SMILES): Cc1ccc(CN2CCCCC2C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIKey: XYXSJSAUMLMZJR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): O=S(=O)(Nc1c(O)ccc2ccccc12)c1ccc(F)cc1
InChIKey: FGIFLMVXZLPIDO-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 317.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)NCC[N+]2(C)CCCCCC2)o1.[I-]
InChIKey: HYONBGUHNSKMBO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.48, ALogP 1.28, HBA 4, HBD 1, PSA 79.62, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2c3ccccc3nc3c4ccccc4n(C)c23)cc(CN(CC)CC)c1O.Cl
InChIKey: MBGRQOWLEBZBCK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  17898 nM (pChEMBL 4.747000217437744)
Descriptors: MW 509.7, ALogP 7.01, HBA 6, HBD 2, PSA 56.56, QED 0.2
Compound (SMILES): Cn1c(=O)n(C)c2cc(NS(=O)(=O)c3ccccc3)ccc21
InChIKey: DKIUWQHZRMYIIV-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 317.37, ALogP 1.68, HBA 5, HBD 1, PSA 73.1, QED 0.8
Compound (SMILES): N#Cc1ccsc1NC(=O)CSc1nncs1
InChIKey: BVDIVRHFGIGDCM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67507 nM (pChEMBL 4.171000003814697)
Descriptors: MW 282.38, ALogP 2.2, HBA 7, HBD 1, PSA 78.67, QED 0.87
Compound (SMILES): Oc1c(C(c2ccccc2)N2CCOCC2)ccc2ccccc12
InChIKey: RBAHJVKVIABDMN-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7257 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.4, ALogP 3.97, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): C=CCNC(=O)c1ccc2c3n(nc2c1)-c1ccc(Cl)cc1CO3
InChIKey: YBFRWBCXSODXBV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 339.78, ALogP 3.49, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): CCc1cc(CC)c(/N=c2\ssnc2Cl)c(CC)c1
InChIKey: XTFSYVDXZBUFJG-PEZBUJJGSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.89, ALogP 4.78, HBA 4, HBD 0, PSA 25.25, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2C(=O)O)cc1
InChIKey: BIIZMNKJYPGVSA-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 = 17038.33 nM (pChEMBL 4.769999980926514)
Descriptors: MW 339.27, ALogP 3.66, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): O=C(COc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: DJYWRBMCFJDFIV-RIYZIHGNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.25, ALogP 1.72, HBA 6, HBD 1, PSA 106.97, QED 0.49
Compound (SMILES): C/N=C1\S/C(=C/c2cc(C)n(Cc3c(F)cccc3F)c2C)C(=O)N1OC
InChIKey: FMZYJKYHJWRKPB-WFAMMYHVSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 5 (S1P5) counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463107, AID463225, AID504400]
Measurement: EC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.44, ALogP 3.89, HBA 5, HBD 0, PSA 46.83, QED 0.74
Compound (SMILES): CCN(CC(=O)NCc1cccs1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC)c1
InChIKey: DYQQQAZZHIVOAU-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 17146 nM (pChEMBL 4.769999980926514)
Descriptors: MW 487.6, ALogP 3.34, HBA 6, HBD 2, PSA 104.81, QED 0.46
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)c1
InChIKey: QSNSXXYUVFWBMF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.46, ALogP 4.28, HBA 7, HBD 0, PSA 65.97, QED 0.45
Compound (SMILES): NC1=C(Cl)C(=O)c2ccc(S(N)(=O)=O)cc2C1=O
InChIKey: ICJBRQPJQVOTDH-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207]
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 286.7, ALogP 0.12, HBA 5, HBD 2, PSA 120.32, QED 0.76
Compound (SMILES): CN(C)c1ccc(/C=C/c2cc[n+](C)c3ccccc23)cc1.[I-]
InChIKey: VPDGOEIXZLKJNH-UHFFFAOYSA-M
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  10581 nM (pChEMBL 4.974999904632568)
Descriptors: MW 289.4, ALogP 3.9, HBA 1, HBD 0, PSA 7.12, QED 0.66
Compound (SMILES): C=CCn1c(=S)[nH]c2cc(C(=O)N3CCN(c4ccccc4OC)CC3)ccc2c1=O
InChIKey: NUQZBCWIIGXTAX-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  17600 nM (pChEMBL 4.754000186920166)
Descriptors: MW 436.54, ALogP 3.22, HBA 6, HBD 1, PSA 70.57, QED 0.49
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: IQMZUOSIFNPEKO-PHYDIEESSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 15152 nM (pChEMBL 4.820000171661377)
Descriptors: MW 993.28, ALogP 0.2, HBA 21, HBD 6, PSA 329.37, QED 0.02
Compound (SMILES): Cc1cc(/C=C2/SC(=S)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1cccnc1
InChIKey: BTSGSYXWDABRCF-VXLYETTFSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85413 nM (pChEMBL 4.067999839782715)
Descriptors: MW 425.97, ALogP 5.55, HBA 5, HBD 0, PSA 38.13, QED 0.41
Compound (SMILES): CCc1c(O)nc(N)nc1Nc1ccccc1Cl
InChIKey: NNNAJUCDJFYYKF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 7323 nM (pChEMBL 5.130000114440918)
Descriptors: MW 264.72, ALogP 2.72, HBA 5, HBD 3, PSA 84.06, QED 0.79
Compound (SMILES): CC1COCC(C)N1C1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: JGYJREAOLDRIGO-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 305.76, ALogP 2.63, HBA 4, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): CCCCN(C(=O)c1cnccn1)c1c(N)n(CCC)c(=O)[nH]c1=O
InChIKey: XVRBQDCTFRJRLO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 346.39, ALogP 0.77, HBA 7, HBD 2, PSA 126.97, QED 0.76
Compound (SMILES): FC(F)(F)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: ALOLHTGYDMAKED-ZSOIEALJSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.73, ALogP 4.11, HBA 4, HBD 0, PSA 25.25, QED 0.73