lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): COC1=CC(=O)C(C2CC(=O)c3c(O)cc(O)cc3O2)=CC1=O
InChIKey: LALMIDHSHXJNPR-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) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.27, ALogP 1.04, HBA 7, HBD 2, PSA 110.13, QED 0.78
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-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 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): C=CCN1C[C@@H](C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@@H]1C
InChIKey: KQWVAUSXZDRQPZ-QNWUEUMSSA-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 > 92460 nM (pChEMBL 4.033999919891357)
Descriptors: MW 449.64, ALogP 4.85, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OVTPBRPWIMOARI-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 382.47, ALogP 0.4, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): COc1ccc(-c2ncncc2-c2ccccc2)c(O)c1
InChIKey: SNBGSXSYSDPFBZ-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
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 Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 4244 nM (pChEMBL 5.369999885559082)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 55.24, QED 0.8
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)C(=O)NCC3CCCO3)c2C(N)=O)CO1
InChIKey: GJWWTIRKSZPFBT-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 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.45, ALogP 0.93, HBA 6, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): COC1/C=C/C=C(/C)Cc2cc(O)c(Cl)c(c2)N(C)C(=O)CC(OC(=O)C(C)C)C2(C)OC2C(C)C2CC1(O)NC(=O)O2
InChIKey: YQVKSZNVVCIETH-GPFSGNDHSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  9590 nM (pChEMBL 5.01800012588501)
Descriptors: MW 621.13, ALogP 4.02, HBA 9, HBD 3, PSA 147.16, QED 0.34
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-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 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): [NH-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: PTMQOXHDUDYMHB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PubChem BioAssay. Dose response orthogonal assay of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a colorimetric intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  73000 nM (pChEMBL 4.13700008392334)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 24020 nM (pChEMBL 4.619999885559082)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): COc1cccc(C=Nc2cc(C(C)C)c(O)cc2C)c1O
InChIKey: SLSSRAYWFSHHDU-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 299.37, ALogP 4.29, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-UHFFFAOYSA-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 = 33700 nM (pChEMBL 4.46999979019165)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): CCC(C)[C@H]1CN=C(N)N1CCc1cccc2ccccc12
InChIKey: MDPOGOQDVGOVFA-XPKAQORNSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. Dose response confirmation of uHTS antagonist hits from Gli-SUFU in a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50 = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 295.43, ALogP 3.43, HBA 3, HBD 1, PSA 41.62, QED 0.92
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C
InChIKey: GWBHDJPGXRBLQW-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 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): O=C(C(=O)N(Cc1ccccc1)Cc1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: BUOJCGYGZKEHTC-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 = 7450 nM (pChEMBL 5.130000114440918)
Descriptors: MW 444.53, ALogP 6.25, HBA 2, HBD 1, PSA 53.17, QED 0.24
Compound (SMILES): CC(=O)OC1C2CCC1C([N+]1(C)CCCCC1)CC2.[I-]
InChIKey: ICZDQTZIVWSBQZ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 266.4, ALogP 2.74, HBA 2, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1[nH]c2ccccc2c2nc3ccc(OC)cc3c1-2.Cl
InChIKey: PECPEZMGNAAPGL-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  31720 nM (pChEMBL 4.499000072479248)
Descriptors: MW 376.5, ALogP 4.97, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccc(F)cc2)C(=O)/C(=C\c2ccc(F)cc2)C1
InChIKey: JTMAQMMHQYJZRV-WHYMJUELSA-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 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 365.38, ALogP 4.03, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1
InChIKey: SSTKFZVKVKZALO-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 = 2303 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.51, ALogP 3.38, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): Nc1nc2ccccc2n1S(=O)(=O)c1cccc2ccccc12
InChIKey: DVPGJFJTYKYKCN-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 323.38, ALogP 3.01, HBA 5, HBD 1, PSA 77.98, QED 0.61
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1OC
InChIKey: YAYCNHIPRYUGGV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35869 nM (pChEMBL 4.445000171661377)
Descriptors: MW 421.5, ALogP 1.32, HBA 10, HBD 1, PSA 107.71, QED 0.54
Compound (SMILES): [N-]=[N+]=Nc1cc([N+](=O)[O-])cc2sn(-c3ccccc3)c(=O)c12
InChIKey: AYZDQVYNYJBLIC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 313.3, ALogP 3.9, HBA 6, HBD 0, PSA 113.9, QED 0.24
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-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 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIKey: IXIOZGMQTSWFMF-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YJPCOBJYDIPZJZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists 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, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(C)C(=O)Nc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: JSIGVWQFCYFJMS-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 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 327.82, ALogP 4.33, HBA 3, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: FRHNCSSFGOEQQE-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 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 453.56, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: PLWWHADGKMJVJN-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 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.48, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cn1c(SCC(=O)NCC2CCCO2)ncc(C(=O)Nc2ccc(F)cc2)c1=O
InChIKey: QUCVKTPJAHVUFN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 7577 nM (pChEMBL 5.119999885559082)
Descriptors: MW 420.47, ALogP 1.56, HBA 7, HBD 2, PSA 102.32, QED 0.52
Compound (SMILES): COc1ccc(OC)c2nc3c(C(=O)NCCN(C)C)cccc3nc12.Cl
InChIKey: GTXSOJXQRYXSCB-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 = 10210 nM (pChEMBL 4.989999771118164)
Descriptors: MW 354.41, ALogP 2.09, HBA 6, HBD 1, PSA 76.58, QED 0.68
Compound (SMILES): Oc1c(Cl)cccc1Cc1cc(Cl)cc(Cl)c1O
InChIKey: FPYKANAPFVRJCL-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 = 3051 nM (pChEMBL 5.519999980926514)
Descriptors: MW 303.57, ALogP 4.65, HBA 2, HBD 2, PSA 40.46, QED 0.85
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IFDRWBJOTJATPB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-tagged BRD4 BD2 (1 to 477 residues)/BD1 Y97A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 449.96, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): Cn1nccc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccccc1F
InChIKey: ZFXSRSREUVYGOD-AWEZNQCLSA-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 = 781 nM (pChEMBL 6.110000133514404)
Descriptors: MW 339.37, ALogP 2.55, HBA 5, HBD 1, PSA 64.74, QED 0.8
Compound (SMILES): Cc1ccc(C)c(-n2[se]c3ccccc3c2=O)c1
InChIKey: SYBMIRMSJKHPAC-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 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 302.24
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3nc(O)oc3c2)c(C)c1
InChIKey: MAWMGCNNJXKZMS-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 318.35, ALogP 2.95, HBA 5, HBD 2, PSA 92.43, QED 0.77
Compound (SMILES): O=S(=O)(c1c(Cl)cc(Br)cc1Cl)N1CCN(C(=S)NC2CC2)CC1
InChIKey: NKPNMXNPHFKGOT-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 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 473.25, ALogP 3.1, HBA 3, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2)NC1CCCC1
InChIKey: HJLVADIYJRSVIR-PEZBUJJGSA-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  8490 nM (pChEMBL 5.071000099182129)
Descriptors: MW 416.48, ALogP 4.53, HBA 5, HBD 1, PSA 81.43, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1nc2ccccc2s1
InChIKey: AFZGIXXHGWBHHD-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of recombinant human KAT2B catalytic domain using biotinylated histone H3 (1 to 21 amino acid residues) as substrate preincubated for 10 mins followed by acetyl-CoA addition measured after 10 mins by time resolved fluorescence assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 284.37, ALogP 3.66, HBA 5, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1cc(/C=C2/S/C(=N/c3ccc4ccccc4c3)NC2=O)cc(Cl)c1OCC(=O)O
InChIKey: ACGNBGCZLANJSP-RGVLZGJSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 482.95, ALogP 5.25, HBA 6, HBD 2, PSA 97.22, QED 0.45
Compound (SMILES): O=S(=O)(NCc1cc(-c2ccccc2Cl)no1)c1ccccc1
InChIKey: KDAHODOKKYYJCV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.81, ALogP 3.47, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CN(C)C(CNC(=O)C1CC(=O)N(Cc2ccccc2)C1)c1ccccc1
InChIKey: NDAIWXAKSLKACX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92480 nM (pChEMBL 4.033999919891357)
Descriptors: MW 365.48, ALogP 2.45, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1
InChIKey: KFKRUVJHCLMZIC-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 323.44, ALogP 3.37, HBA 6, HBD 1, PSA 64.11, QED 0.79
Compound (SMILES): CC(Oc1cccc(Br)c1)C(=O)NNC(=O)c1ccccn1
InChIKey: ONFHZHKPXDHPAR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7184 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.2, ALogP 2.07, HBA 4, HBD 2, PSA 80.32, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIKey: FUXBCYQCVKTGCT-JQIUPULWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 501.91, ALogP 5.07, HBA 8, HBD 2, PSA 156.84, QED 0.24
Compound (SMILES): Cc1ccc2cc(C)c3nnc(SCC(=O)N(C)c4nc(-c5ccccc5)cs4)n3c2c1
InChIKey: MITZTRNYXFKKKQ-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 459.6, ALogP 5.38, HBA 7, HBD 0, PSA 63.39, QED 0.33
Compound (SMILES): O=C(NC(NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: HKLRRVPCRDVDOT-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.66, ALogP 5.36, HBA 3, HBD 3, PSA 62.39, QED 0.29
Compound (SMILES): O=C(O)COc1ccc2ccccc2c1
InChIKey: RZCJYMOBWVJQGV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.21, ALogP 2.3, HBA 2, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1cncc(Br)c1
InChIKey: NXGVLZVLFRXGGW-LSFURLLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 486.24, ALogP 4.22, HBA 8, HBD 1, PSA 149.86, QED 0.3
Compound (SMILES): O=c1c(Br)ccc(Br)cc1Br
InChIKey: MXXSTRTVSOUGQE-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3718 nM (pChEMBL 5.429999828338623)
Descriptors: MW 342.81, ALogP 3.33, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1cc(-c2n[nH]c(=S)n2/N=C/c2cccn2C)cc(OC)c1OC
InChIKey: OXYMTUAPHIXAGJ-VCHYOVAHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.44, ALogP 2.85, HBA 8, HBD 1, PSA 78.59, QED 0.53
Compound (SMILES): O=C1C(=Cc2ccco2)CCC1=Cc1ccco1
InChIKey: UIVKNNAQRINTRE-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  32360 nM (pChEMBL 4.489999771118164)
Descriptors: MW 240.26, ALogP 3.7, HBA 3, HBD 0, PSA 43.35, QED 0.75
Compound (SMILES): Br.CN(C)c1nc(=NCc2cccs2)ss1
InChIKey: BQUMDURJWIQSOG-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 257.41, ALogP 2.43, HBA 6, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3nc(O)cc(O)c3s2)cc1
InChIKey: FICVPGHLAOAHHB-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35889 nM (pChEMBL 4.445000171661377)
Descriptors: MW 391.47, ALogP 2.56, HBA 8, HBD 3, PSA 104.57, QED 0.53
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: BMUZQPIUADMFQB-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 470.55, ALogP 2.79, HBA 6, HBD 0, PSA 104.07, QED 0.49
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccon1)c1ccccc1
InChIKey: IVAFWYSYNSSCQT-SNVBAGLBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 325.33, ALogP 2.14, HBA 5, HBD 3, PSA 112.91, QED 0.66
Compound (SMILES): N#Cc1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1
InChIKey: OEPYBEKSRDQVHV-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 reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 6431 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.36, ALogP 0.37, HBA 5, HBD 3, PSA 103.25, QED 0.55
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nncc(=O)n2N)cc1
InChIKey: WDLOAZRRNZIROR-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): 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  35871 nM (pChEMBL 4.445000171661377)
Descriptors: MW 321.36, ALogP 0.48, HBA 8, HBD 2, PSA 112.13, QED 0.59
Compound (SMILES): COc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C#N
InChIKey: LZFCMQGJYDDMEQ-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 250.26, ALogP 2.52, HBA 4, HBD 1, PSA 84.96, QED 0.85
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MESKWLXKTLBNGU-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of human SLACK expressed in HEK293 cells
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 444.99, ALogP 1.88, HBA 5, HBD 1, PSA 82.19, QED 0.72
Compound (SMILES): Nc1cccc2c(O)cc(S(=O)(=O)O)cc12
InChIKey: GGZZISOUXJHYOY-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  5350 nM (pChEMBL 5.271999835968018)
Descriptors: MW 239.25, ALogP 1.37, HBA 4, HBD 3, PSA 100.62, QED 0.52
Compound (SMILES): Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1
InChIKey: IGTQDVNQASXDQX-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.42, ALogP 3.52, HBA 4, HBD 1, PSA 54.88, QED 0.68
Compound (SMILES): O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1-c1ccccc1C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: HMLIJGSRQAHTFN-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 = 8195 nM (pChEMBL 5.090000152587891)
Descriptors: MW 758.84, ALogP 9.31, HBA 2, HBD 0, PSA 34.14, QED 0.1
Compound (SMILES): Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])s2)cc1S(=O)(=O)N1CCOCC1
InChIKey: IYOYRXNSHLXJBV-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3778 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.46, ALogP 2.24, HBA 7, HBD 1, PSA 118.85, QED 0.6
Compound (SMILES): CCC(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: PGSAXCJWCDSMCF-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 521.73, ALogP 5.32, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): Nc1ccccc1C#Cc1ccc([N+](=O)[O-])cc1
InChIKey: JCJSOROVNUFQFY-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 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 238.25, ALogP 2.58, HBA 3, HBD 1, PSA 69.16, QED 0.36
Compound (SMILES): Oc1cc(O)c(Cl)cn1
InChIKey: ZPLQIPFOCGIIHV-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 145.54, ALogP 1.15, HBA 3, HBD 2, PSA 53.35, QED 0.58
Compound (SMILES): CCc1cc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)sc1C
InChIKey: YHYFBIDRNOUKBC-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 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.54, ALogP 2.9, HBA 6, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): Cc1cccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)Cc3ccccc3)cc2)c1
InChIKey: DGQWIHOPQAGTEQ-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 527.69, ALogP 4.91, HBA 4, HBD 2, PSA 78.51, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(Br)cc2)cc1C
InChIKey: RWIDVNVZMYWKDU-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 484.37, ALogP 1.96, HBA 5, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCC(O)C[N+](C)(CCO)CCO.[Cl-]
InChIKey: TVHASYBZQSLFAU-UHFFFAOYSA-M
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 360.6, ALogP 3.87, HBA 3, HBD 3, PSA 60.69, QED 0.24
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)C=Cc1cccc([N+](=O)[O-])c1
InChIKey: KHTNQYZKWWXHER-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 = 3013 nM (pChEMBL 5.519999980926514)
Descriptors: MW 311.29, ALogP 3.42, HBA 5, HBD 0, PSA 86.51, QED 0.21
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2c(=O)c3cccn3c3cccnc32)CC1
InChIKey: OVTPBRPWIMOARI-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 382.47, ALogP 0.4, HBA 7, HBD 1, PSA 74.88, QED 0.63
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2cc(Nc3ccccc3)ccc12
InChIKey: AXBQRFCKHZGXSI-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: PUBCHEM_BIOASSAY: C-LANA FP assay Measured in Biochemical System Using Plate Reader - 2117-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504431]
Measurement: AC50 = 6724 nM (pChEMBL 5.170000076293945)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): [NH-]S(=O)(=O)c1ccccc1.[Na+]
InChIKey: PTMQOXHDUDYMHB-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 157.19, ALogP 0.33, HBA 2, HBD 1, PSA 60.16, QED 0.64
Compound (SMILES): CCN(CC)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: DFOUTCPHUYDKSD-MGDDWPMISA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4719 nM (pChEMBL 5.329999923706055)
Descriptors: MW 402.54, ALogP 4.3, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): COc1cccc(C=Nc2cc(C(C)C)c(O)cc2C)c1O
InChIKey: SLSSRAYWFSHHDU-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 299.37, ALogP 4.29, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): O=c1c2ccccc2oc2ccc(-c3ccc4[nH]ccc4c3)cc12
InChIKey: QHBULSMFFXTEHH-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 = 75100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 311.34, ALogP 5.09, HBA 2, HBD 1, PSA 46, QED 0.44
Compound (SMILES): COc1ccc2nc3c(cc2c1)c(NC(=O)CC(C)C)nn3CC(C)C
InChIKey: GWBHDJPGXRBLQW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 354.45, ALogP 4.23, HBA 5, HBD 1, PSA 69.04, QED 0.72
Compound (SMILES): CCN(CC)CCCNc1[nH]c2ccccc2c2nc3ccc(OC)cc3c1-2.Cl
InChIKey: PECPEZMGNAAPGL-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 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 376.5, ALogP 4.97, HBA 4, HBD 2, PSA 53.18, QED 0.43
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1
InChIKey: SSTKFZVKVKZALO-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Fluorescence-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50  10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 428.51, ALogP 3.38, HBA 6, HBD 1, PSA 81.01, QED 0.59
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F)c1ccc(N2CCCC2=O)cc1
InChIKey: NUQRZCQCNZXQOX-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 527.52, ALogP 3.03, HBA 6, HBD 1, PSA 105.25, QED 0.59
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NC(=O)NCc1ccccc1
InChIKey: IXIOZGMQTSWFMF-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.39, ALogP 2.95, HBA 5, HBD 2, PSA 84.23, QED 0.7
Compound (SMILES): CCCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccccc3)C(C)C)cc2)cc1
InChIKey: YJPCOBJYDIPZJZ-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 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2285]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 507.7, ALogP 4.76, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1
InChIKey: FRHNCSSFGOEQQE-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 453.56, ALogP 2.7, HBA 5, HBD 0, PSA 78, QED 0.65
Compound (SMILES): CN(C)c1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: PLWWHADGKMJVJN-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.48, ALogP 4.57, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)Nc1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: IFDRWBJOTJATPB-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to His6/FLAG-tagged TEV fused ATAD2 bromodomain (950 to 1148 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) cells by surface plasmon resonance
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 449.96, ALogP 3.27, HBA 4, HBD 2, PSA 95.58, QED 0.68
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(C)Cc3ccccc3)cc2)cc1
InChIKey: XAYUBJJWLVNUMR-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 467.59, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.45