lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 > 2390 nM (pChEMBL 5.622000217437744)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): O=C(NCCN(Cc1ccccc1)Cc1ccccc1)c1ccc(CNS(=O)(=O)c2ccccc2)cc1
InChIKey: VGDBZXXPXMPUSW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285, AID2495]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.66, ALogP 4.6, HBA 4, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): NC(=S)NN=Cc1nccc2ccccc12
InChIKey: FQWITMQQUMTMRE-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 > 3989 nM (pChEMBL 5.39900016784668)
Descriptors: MW 230.3, ALogP 1.4, HBA 3, HBD 2, PSA 63.3, QED 0.46
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OLRNHUWTPFMAFD-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 478.98, ALogP 2.55, HBA 7, HBD 1, PSA 74.88, QED 0.46
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): C=C1C(=O)C2=CC1CCC(=O)C1(C)CCC(OC(C)=O)C(C)(C)C1CC2O
InChIKey: SZAHIEIJJDKFRX-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 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.48, ALogP 3.16, HBA 5, HBD 1, PSA 80.67, QED 0.56
Compound (SMILES): CC1(c2ccccc2)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VVBFAZRDUJRAAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor by thallium flux assay
Measurement: EC50 = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.87, ALogP 4.21, HBA 4, HBD 1, PSA 79.37, QED 0.64
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Cc1nc2c(o1)C(=O)c1ccccc1C2=Nc1ccccc1
InChIKey: UPEHKUQHXSSQQA-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 288.31, ALogP 3.7, HBA 4, HBD 0, PSA 55.46, QED 0.54
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1cccs1
InChIKey: QXEWIDXNTKOIHI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 378.53, ALogP 5.05, HBA 6, HBD 0, PSA 43.6, QED 0.44
Compound (SMILES): COc1ccc(N2CCN(C(=O)C(=O)c3c(C)[nH]c4ccccc34)CC2)cc1
InChIKey: SAICYFMPXWVKNE-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 377.44, ALogP 3.02, HBA 4, HBD 1, PSA 65.64, QED 0.56
Compound (SMILES): CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1
InChIKey: JDFKYDYICWYZMF-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 7.64 nM (pChEMBL 8.119999885559082)
Descriptors: MW 560.6, ALogP 1.95, HBA 11, HBD 0, PSA 139.49, QED 0.26
Compound (SMILES): C=CCSc1ncccc1C(=O)NCc1ccc(C)cc1
InChIKey: HSXRKKZVOWTXQQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.41, ALogP 3.6, HBA 3, HBD 1, PSA 41.99, QED 0.65
Compound (SMILES): O=C(N/C(=C/c1cccs1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: HEUVVUFXJGEDOZ-QGOAFFKASA-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 345.43, ALogP 4.55, HBA 3, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 416.57, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
InChIKey: VEVHOMZSENWUED-UHFFFAOYSA-N
Target: Glutathione-S-transferase (SINGLE PROTEIN), Schistosoma japonicum
UniProt: Q26513
Assay: PubChem BioAssay. A TR-FRET Counter Screen assay to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.21, ALogP -0.24, HBA 6, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-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 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-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 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): CN(C)C1(CNC(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CCCCC1
InChIKey: FQHHPXBUTCTIAE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
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 OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92442 nM (pChEMBL 4.033999919891357)
Descriptors: MW 453.99, ALogP 3.41, HBA 5, HBD 2, PSA 91.65, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CN(C)C(=O)C2(c3ccccc3)CCCC2)cc1
InChIKey: DKCHMKRLQSFONS-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 366.46, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OTWARXKEWMODBL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.52
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(O)nc(Nc4ccccc4)cc3c2)c1
InChIKey: GUHQLBYKFGJDOL-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.41, ALogP 5.55, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NUWFSHWNAZZTED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: IHEIHUAAHKRVKE-MDZDMXLPSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 282.73, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CC(=NNc1nc2ccccc2s1)c1ncccn1
InChIKey: UWEYFUAPWACRTE-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 13848 nM (pChEMBL 4.860000133514404)
Descriptors: MW 269.33, ALogP 2.92, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): N=C(NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)ccc1F
InChIKey: KLIVXGVUVONPGE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_DryPowder_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 59920 nM (pChEMBL 4.21999979019165)
Descriptors: MW 378.4, ALogP 2.49, HBA 3, HBD 4, PSA 97.84, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIKey: TWYGQKIOVPITPN-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: PUBCHEM_BIOASSAY: SAR analysis counterscreen of small molecule antagonists of the CCR6 receptor using an APJ receptor luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 387.48, ALogP 2.15, HBA 4, HBD 0, PSA 70.16, QED 0.8
Compound (SMILES): CN(C)C(CNC(=O)Cc1ccc(Br)cc1)c1ccccc1
InChIKey: FHCPLXLTFFPFFI-UHFFFAOYSA-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 361.28, ALogP 3.41, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: DJEFXYVVRUAFEB-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 571.58, ALogP 0.6, HBA 12, HBD 5, PSA 183.29, QED 0.26
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  83740 nM (pChEMBL 4.077000141143799)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): FC(F)(F)c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: AODNIJAWBVNEKG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 416.43, ALogP 5.29, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/CCC(CN3CCOCC3)C2=O)cc1.Cl
InChIKey: ARWVGTNXBOJEJT-OBBOLZQKSA-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 = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 301.39, ALogP 2.39, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1
InChIKey: ROJFBIIHZXHUMJ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.47, ALogP 4.51, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): Cc1ccccc1NS(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIKey: BSANYHAHOLTZCL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 410.45, ALogP 3.75, HBA 4, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: HUDHPOXZMUHYAB-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  5560 nM (pChEMBL 5.255000114440918)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2cccs2)cc1
InChIKey: NHFYEVHIPLHTOS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 389.51, ALogP 4.61, HBA 7, HBD 0, PSA 67.39, QED 0.45
Compound (SMILES): Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OPKPVFLDKSVLMC-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 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): O=C1CCC[C@@H]2[C@@H](Cc3ccccc3)[C@H](N3CCN(c4ccccc4)CC3)C[C@@H]3CCN1[C@@H]32
InChIKey: ZHTJQGAUYGRBGT-CGQQKGGWSA-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 443.64, ALogP 4.46, HBA 3, HBD 0, PSA 26.79, QED 0.7
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  5230 nM (pChEMBL 5.281000137329102)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: DWDPGNXYRREXDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CN1CCN(c2ccc3c(c2)C2CC3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CQQWIHMDQBNBBE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor in rat PC12 cells assessed as inhibition constant
Measurement: Ki = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 391.52, ALogP 4.01, HBA 4, HBD 0, PSA 36.02, QED 0.79
Compound (SMILES): Cc1cc(O)c(Sc2nc[nH]n2)cc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: ZERINNQYDAONIS-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 3.42, HBA 6, HBD 3, PSA 107.97, QED 0.57
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-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 = 45100 nM (pChEMBL 4.349999904632568)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1
InChIKey: QLWLSZNKQJSZJE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.37, ALogP 2.13, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: TVORTTWECRYBQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1Cl
InChIKey: LULUFYSNKNUYNX-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 = 2330 nM (pChEMBL 5.630000114440918)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2370]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): COc1cc(N)c2ncccc2c1OC
InChIKey: RDFZQTDLGKFDNB-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 204.23, ALogP 1.83, HBA 4, HBD 1, PSA 57.37, QED 0.76
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  34450 nM (pChEMBL 4.4629998207092285)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  31760 nM (pChEMBL 4.498000144958496)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: QRMVOOXMPPYYII-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Inhibition of NOD-1 mediated NFkappaB activation in HEK293T cells assessed as inhibition of gamma-tri-DAP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CC(=O)OC1C(=O)OCC23CCC4(C)OC4C2OC2CC(OC(=O)C=CC=CC(=O)OCCC1C)C3(C)C21CO1
InChIKey: JDFKYDYICWYZMF-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 = 2295 nM (pChEMBL 5.639999866485596)
Descriptors: MW 560.6, ALogP 1.95, HBA 11, HBD 0, PSA 139.49, QED 0.26
Compound (SMILES): Cc1ccccc1CN1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1
InChIKey: LMOPYYKFCHEDHC-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 63400 nM (pChEMBL 4.199999809265137)
Descriptors: MW 416.57, ALogP 4.99, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
InChIKey: VEVHOMZSENWUED-UHFFFAOYSA-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  3483 nM (pChEMBL 5.458000183105469)
Descriptors: MW 250.21, ALogP -0.24, HBA 6, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 2626 nM (pChEMBL 5.579999923706055)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OTWARXKEWMODBL-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.51, ALogP 2.4, HBA 6, HBD 0, PSA 104.07, QED 0.52
Compound (SMILES): CC(=O)c1cccc(-c2ccc3c(O)nc(Nc4ccccc4)cc3c2)c1
InChIKey: GUHQLBYKFGJDOL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 25866 nM (pChEMBL 4.590000152587891)
Descriptors: MW 354.41, ALogP 5.55, HBA 4, HBD 2, PSA 62.22, QED 0.47
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NUWFSHWNAZZTED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-methylspiperon from human D3R expressed in HEK293 cell membranes measured after 90 mins in EBSS buffer by topcount assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): N#Cc1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: IHEIHUAAHKRVKE-MDZDMXLPSA-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 screening assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 282.73, ALogP 4.02, HBA 3, HBD 1, PSA 52.89, QED 0.68
Compound (SMILES): CC(=NNc1nc2ccccc2s1)c1ncccn1
InChIKey: UWEYFUAPWACRTE-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 = 1613 nM (pChEMBL 5.789999961853027)
Descriptors: MW 269.33, ALogP 2.92, HBA 6, HBD 1, PSA 63.06, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)C2CCN(C(=O)c3ccccc3C)CC2)CC1
InChIKey: TWYGQKIOVPITPN-UHFFFAOYSA-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 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 387.48, ALogP 2.15, HBA 4, HBD 0, PSA 70.16, QED 0.8
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: PubChem BioAssay. Dose Response confirmation of uHTS hits for a small molecule inhibitors of MT1-MMP activation in a fluorescence assay set 1. (Class of assay: confirmatory) 
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: WCRTYMAEIIHIJS-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 391.86, ALogP 5, HBA 4, HBD 1, PSA 56.15, QED 0.52
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: HUDHPOXZMUHYAB-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OPKPVFLDKSVLMC-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 5290 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCC2)c1=N
InChIKey: LCXWTFPJLNYDHR-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 365.44, ALogP 2.38, HBA 6, HBD 2, PSA 92.25, QED 0.7
Compound (SMILES): Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O
InChIKey: JTMGCXDRWXHOND-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 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 264.32, ALogP 3.97, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3C3CCCC3)c(=O)n2c1
InChIKey: DWDPGNXYRREXDD-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 8180 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.5, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.66
Compound (SMILES): CC(N=C1C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point 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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)cc1.[Cl-]
InChIKey: JVICFMRAVNKDOE-UHFFFAOYSA-M
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 456.7, ALogP 6.8, HBA 2, HBD 0, PSA 9.49, QED 0.36
Compound (SMILES): Cc1ccc(-n2cc3c(-c4ccccc4)nnc(C)c3n2)cc1
InChIKey: TVORTTWECRYBQS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 8663 nM (pChEMBL 5.059999942779541)
Descriptors: MW 300.37, ALogP 4.1, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): O=c1c2cc(F)ccc2sn1-c1ccccc1Cl
InChIKey: LULUFYSNKNUYNX-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.72, ALogP 3.84, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: RTCICZVWOCFCPS-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2357]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 493.67, ALogP 4.5, HBA 4, HBD 2, PSA 78.51, QED 0.36
Compound (SMILES): CCOc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.[I-]
InChIKey: SKKWOFYFAZFNEG-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 371.46, ALogP 4.8, HBA 3, HBD 1, PSA 46.23, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1)c1cc2ccccc2cc1O
InChIKey: RUMPAMJMDBPTGC-MUFRIFMGSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 513.54, ALogP 4.16, HBA 8, HBD 3, PSA 146.78, QED 0.22
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl
InChIKey: NBFFOCQKEJRAPM-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: PUBCHEM_BIOASSAY: Human Glucose-6-Phosphate Dehydrogenase Dose Response Selectivity Assay for Inhibitors of Plasmodium falciparum Glucose-6-Phosphate Dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 296.18, ALogP 4.36, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCC(=O)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: QRMVOOXMPPYYII-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.96, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): O=C1C(CO)=C(CO)C(=O)c2c(O)ccc(O)c21
InChIKey: VEVHOMZSENWUED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 250.21, ALogP -0.24, HBA 6, HBD 4, PSA 115.06, QED 0.54
Compound (SMILES): O=C1C(Cl)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIKey: QPTXRNYONDDBEL-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  4630 nM (pChEMBL 5.334000110626221)
Descriptors: MW 284.7, ALogP 3.6, HBA 3, HBD 0, PSA 43.37, QED 0.85
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nnc4cc(C)c5ccccc5n34)n2)cc1
InChIKey: KSBLOCODMPFZJK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 445.57, ALogP 5.35, HBA 7, HBD 1, PSA 72.18, QED 0.37
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1
InChIKey: NUWFSHWNAZZTED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperon from human D2RL expressed in HEK293 cell membranes measured after 90 mins by topcount assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 2.54, HBA 5, HBD 0, PSA 51.24, QED 0.75
Compound (SMILES): O=S(=O)(O)c1cc(Cl)cc(N=Nc2ccc(O)cc2O)c1O
InChIKey: OTKYOGBGHUUFPC-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 344.73, ALogP 3.12, HBA 7, HBD 4, PSA 139.78, QED 0.5
Compound (SMILES): N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1)c1cccc(F)c1
InChIKey: GHALRJAUTUAAQH-OCKHKDLRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 407.83, ALogP 5.82, HBA 3, HBD 1, PSA 70.32, QED 0.41
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=NO)CC3OC1CC(N)C(O)C(C)O1
InChIKey: HUDHPOXZMUHYAB-UHFFFAOYSA-N
Target: ELAV-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15717
Assay: PubChem BioAssay. Identify HuR specific inhibitors.   (Class of assay: confirmatory) 
Measurement: IC50  21700 nM (pChEMBL 4.664000034332275)
Descriptors: MW 542.54, ALogP 1.29, HBA 12, HBD 6, PSA 201.36, QED 0.12
Compound (SMILES): Cc1cccc(-n2sc3ccccc3c2=O)c1
InChIKey: OPKPVFLDKSVLMC-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: Inhibition of PHOSPHO1 phosphoethanolamine activity (unknown origin) assessed as amount of inorganic phosphate release after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 241.32, ALogP 3.36, HBA 3, HBD 0, PSA 22, QED 0.64