lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cc1
InChIKey: ADVCOZAITDWYMV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT3 Inhibition
Measurement: IC50 = 20026 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.5, ALogP 4.64, HBA 4, HBD 0, PSA 29.02, QED 0.69
Compound (SMILES): Cc1ccc2c(C)c(C(=O)N(Cc3ccc(F)cc3)C3CCS(=O)(=O)C3)oc2c1
InChIKey: OCCUXZHICHUYNC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.49, ALogP 4.02, HBA 4, HBD 0, PSA 67.59, QED 0.65
Compound (SMILES): Fc1ccccc1-c1cc2cc3c(cc2cn1)OCO3
InChIKey: IYKLIILGHRAUCL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.26, ALogP 3.77, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): CCC(=O)N1c2ccc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2CC1C
InChIKey: DKEHSDCAAWFLHB-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 447.99, ALogP 3.54, HBA 4, HBD 0, PSA 60.93, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])cc1
InChIKey: DHLACTPJDRYQSU-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.71, ALogP 3.51, HBA 4, HBD 1, PSA 81.47, QED 0.69
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)Nc1ccccc1
InChIKey: GNQOCVAGLYEXFG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 361.38, ALogP 1.84, HBA 6, HBD 3, PSA 121.53, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCCC2)CC1
InChIKey: DVXLIZQMENMCFX-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 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 496.68, ALogP 3.73, HBA 5, HBD 0, PSA 64.17, QED 0.63
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(Sc3ccccc3)cc12
InChIKey: LHNIUFUSFGYJEO-UHFFFAOYSA-N
Target: Cysteine protease ATG4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4P1
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of the uHTS fluorescent assay for identification of inhibitors of ATG4B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 265.34, ALogP 3.77, HBA 3, HBD 2, PSA 65.6, QED 0.74
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2C)cc1
InChIKey: KBRGWBYVRINALN-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.42, ALogP 3.18, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): CCCN(C(=O)c1ccc([N+](=O)[O-])c(C)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: GDBWJUKJLHGYCZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463216, AID493002]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.46, ALogP 2.44, HBA 7, HBD 2, PSA 144.33, QED 0.43
Compound (SMILES): COc1cc(O)c2c(=O)c3c(O)c(O)ccc3oc2c1OC
InChIKey: VHHWNXPFWRHUMZ-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using PNPG as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by spectrophotometric assay
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 304.25, ALogP 2.08, HBA 7, HBD 3, PSA 109.36, QED 0.49
Compound (SMILES): O=C1c2ccccc2NC(c2ccc(-c3ccc(C(F)(F)F)cc3)o2)N1O
InChIKey: RPXPIKPBDXXDBD-UHFFFAOYSA-N
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 = 7616 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.32, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
InChIKey: PRKYYRSNDWFECB-GRSHGNNSSA-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 = 7990 nM (pChEMBL 5.099999904632568)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): Cc1cc(N2CCN(C(=O)Nc3ccccc3C#N)CC2)c2ccccc2n1
InChIKey: NQXFBBIGTSJRAW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.44, ALogP 3.77, HBA 4, HBD 1, PSA 72.26, QED 0.74
Compound (SMILES): COCc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1
InChIKey: ISMGPWBBQNWLAK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2030]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.35, ALogP 2.55, HBA 7, HBD 1, PSA 117, QED 0.43
Compound (SMILES): O=C1CSC(=S)N1N=Cc1ccc(Cl)s1
InChIKey: QUKKUCBDZCSTAS-UHFFFAOYSA-N
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 = 59400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 276.8, ALogP 2.6, HBA 5, HBD 0, PSA 32.67, QED 0.61
Compound (SMILES): CCN(CC)CCCC(C)n1c2nc(=O)[nH]c(=O)c-2nc2cc(Cl)ccc21.O=S(=O)(O)O
InChIKey: AQQZAHFUJIPVSM-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Counterscreen for IDE activators: Fluorescence polarization-based biochemical high throughput dose response assay for activators of recombinant IDE. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588439, AID588440, AID588442]
Measurement: EC50 > 54687 nM (pChEMBL 4.26200008392334)
Descriptors: MW 389.89, ALogP 2.92, HBA 6, HBD 1, PSA 83.88, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)-c1ccccc1C2=NO
InChIKey: LMHSTOFRBYSVEQ-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 = 6875 nM (pChEMBL 5.159999847412109)
Descriptors: MW 240.22, ALogP 2.8, HBA 4, HBD 1, PSA 75.73, QED 0.4
Compound (SMILES): Cc1ccc(NC(=O)COc2ccccc2C(N)=O)cc1S(=O)(=O)N1CCCCCC1
InChIKey: XRYOVIKJFFTGGF-UHFFFAOYSA-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 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 445.54, ALogP 2.68, HBA 5, HBD 2, PSA 118.8, QED 0.68
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1
InChIKey: OCAUOKFPSQKCAA-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 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 284.34, ALogP 2.7, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1nc(Br)cn1CC(=O)c1ccc(O)c(O)c1.Cl
InChIKey: HGDJFJQVNUDJJG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 311.14, ALogP 2.25, HBA 5, HBD 2, PSA 75.35, QED 0.67
Compound (SMILES): Cc1nc(SCc2nc3cc(Cl)c(F)cc3[nH]2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIKey: DXRWFJPMOVCAIC-UHFFFAOYSA-N
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 = 38100 nM (pChEMBL 4.420000076293945)
Descriptors: MW 398.85, ALogP 5.65, HBA 5, HBD 1, PSA 67.6, QED 0.31
Compound (SMILES): Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2sc(Nc3ccccc3)nc2Cl)c1
InChIKey: MCHMETIOXGKJJS-WYMPLXKRSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 442.97, ALogP 5.5, HBA 6, HBD 2, PSA 75.61, QED 0.36
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccccn2)n1Cc1ccco1
InChIKey: HTONSDMOSIUVSB-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-Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1786]
Measurement: EC50 = 28700 nM (pChEMBL 4.539999961853027)
Descriptors: MW 362.46, ALogP 4.58, HBA 6, HBD 0, PSA 56.74, QED 0.47
Compound (SMILES): COc1ccc(C(CNC(=O)c2cncc(Br)c2)N(C)C)cc1
InChIKey: OKLINPZPAOUHLX-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 > 92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 378.27, ALogP 2.89, HBA 4, HBD 1, PSA 54.46, QED 0.84
Compound (SMILES): CCN1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1
InChIKey: FZHMWHSXMXLLHR-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 20540 nM (pChEMBL 4.690000057220459)
Descriptors: MW 459.66, ALogP 2.31, HBA 8, HBD 1, PSA 69.53, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1ccc(CN2CCc3ccccc3C2)cc1
InChIKey: MFESPQYOEIZYDF-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 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 421.34, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): Cn1sc2ccccc2c1=O
InChIKey: RDWXSJCICPOOKO-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 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 165.22, ALogP 1.6, HBA 3, HBD 0, PSA 22, QED 0.58
Compound (SMILES): Cc1ccccc1CN1CCCCC1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: MYXDVMGDQLOFDW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 422.53, ALogP 3.61, HBA 5, HBD 0, PSA 69.93, QED 0.54
Compound (SMILES): O=C(O)C1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1
InChIKey: YVFMPXVMGPZCRS-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  16700 nM (pChEMBL 4.7769999504089355)
Descriptors: MW 353.14, ALogP 1.42, HBA 5, HBD 2, PSA 124.34, QED 0.79
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1
InChIKey: NIDYFFLIUKGTSK-CKIYRECASA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 909.16, ALogP -0.31, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
InChIKey: HEROAMGCEAQMJM-ZEQRLZLVSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for antagonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify TAAR1 Agonists. (Class of assay: confirmatory) 
Measurement: EC50 = 13119 nM (pChEMBL 4.880000114440918)
Descriptors: MW 546.87, ALogP 6.3, HBA 3, HBD 1, PSA 74.68, QED 0.41
Compound (SMILES): CCC(=O)N1CCn2c1nc1ccccc12
InChIKey: LXBQQTYUJSCMQJ-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 215.26, ALogP 1.79, HBA 3, HBD 0, PSA 38.13, QED 0.73
Compound (SMILES): CC(C)Sc1cc(N2CCOCC2)nc(-c2ccc(Cl)cc2)n1
InChIKey: UXBMYXQWZYXXCV-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.89, ALogP 4.13, HBA 5, HBD 0, PSA 38.25, QED 0.61
Compound (SMILES): CCN(CC)CCCNC(=O)CCc1c(C)n(CC)c2cc(-c3ccccc3OC)nn2c1=O
InChIKey: LYGORHOEHCFAFK-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6238 nM (pChEMBL 5.210000038146973)
Descriptors: MW 467.61, ALogP 3.28, HBA 7, HBD 1, PSA 80.87, QED 0.41
Compound (SMILES): CC(C)c1nc2oc3c(O)ncnc3c2c2c1COC(C)(C)C2
InChIKey: DPJKBXXOGCADBZ-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 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 313.36, ALogP 3.45, HBA 6, HBD 1, PSA 81.27, QED 0.74
Compound (SMILES): Cc1cc(=O)oc2c(C)c(OCC(=O)NC3CC(C)(C)NC(C)(C)C3)ccc12
InChIKey: GWZXWMVTVHZUSE-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 386.49, ALogP 3.21, HBA 5, HBD 2, PSA 80.57, QED 0.79
Compound (SMILES): COC(=O)/C=C/c1cnn(-c2ccc(C(C)C)cc2)c(=O)c1Oc1ccc(OC)cc1
InChIKey: RKMRLLSWYXFKDL-VGOFMYFVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 420.47, ALogP 4.34, HBA 7, HBD 0, PSA 79.65, QED 0.42
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: BRSNXYWTPOJCCY-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.84, ALogP 4.29, HBA 5, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): Cc1nc(N2CCN(C(=O)C(C)C)CC2)c2c3c(sc2n1)CCCC3
InChIKey: CDFBPUHOZFSRSQ-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 = 14743 nM (pChEMBL 4.829999923706055)
Descriptors: MW 358.51, ALogP 3.18, HBA 5, HBD 0, PSA 49.33, QED 0.83
Compound (SMILES): Cc1cc2[nH]c3c4ccccc4nc(C)c3c2cc1C
InChIKey: DISDWAOVQQELPK-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 > 92431 nM (pChEMBL 4.033999919891357)
Descriptors: MW 260.34, ALogP 4.79, HBA 1, HBD 1, PSA 28.68, QED 0.48
Compound (SMILES): Cc1ccccc1-c1nc(CN(C)C(C)c2ccon2)c(C)o1
InChIKey: LELRLHIYOFRVAH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3107 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.39, ALogP 4.14, HBA 5, HBD 0, PSA 55.3, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NC3CCN(Cc4ccccc4)C3)cc2)cc1
InChIKey: JXNYAJVYDQKBRV-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.6, ALogP 3.48, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2sc3c(c12)CCCC3)NCc1ccc2c(c1)OCO2
InChIKey: VHYMTONJMUPWNU-UHFFFAOYSA-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 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 453.59, ALogP 4.58, HBA 7, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): CN(C)c1cc2c3ccccc3n(C)c2cc1N
InChIKey: JVOIKDBIBDCMSA-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  12740 nM (pChEMBL 4.894999980926514)
Descriptors: MW 239.32, ALogP 2.98, HBA 3, HBD 1, PSA 34.19, QED 0.66
Compound (SMILES): COc1cc(C(=S)NCc2cccc(F)c2)ccc1O
InChIKey: PWFSRLPJMDDVSX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878]
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 291.35, ALogP 3.01, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)Cn1ncc(Cl)c(Cl)c1=O
InChIKey: MKQLJKURUQXRDP-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6075 nM (pChEMBL 5.21999979019165)
Descriptors: MW 459.36, ALogP 2.67, HBA 6, HBD 1, PSA 101.37, QED 0.74
Compound (SMILES): CCc1nnc(SCc2ccc(OC(C)C)cc2)n1N
InChIKey: CIKXGYIOHPGCIG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 292.41, ALogP 2.63, HBA 6, HBD 1, PSA 65.96, QED 0.65
Compound (SMILES): Br.Cc1ccnc(Nc2nc(-c3sc(C)nc3C)cs2)c1
InChIKey: DHUPIVWQUGOQPO-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85325 nM (pChEMBL 4.068999767303467)
Descriptors: MW 302.43, ALogP 4.33, HBA 6, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1ccc(CCN2CCc3ccccc3C2)cc1
InChIKey: PFWKCRBPHMRNAX-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 390.91, ALogP 5.19, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cc1ccc(OCCOc2ccc(C)nc2[N+](=O)[O-])c(C)c1
InChIKey: BAWCICUTWLKNAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: Agonist activity at human S1P4R expressed in human U2OS cells containing EDG6 gene co-expressing GAL4-VP16 and beta-arrestin/TEV protease assessed as migration of VP16-GAL4 into nucleus by FERT based beta-lactamase reporter gene assay
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 302.33, ALogP 3.37, HBA 5, HBD 0, PSA 74.49, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(Oc2ccc(NC(=O)CCCC(=O)O)cn2)cc1
InChIKey: RGQLCMDSTXSTHF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 356.42, ALogP 4.36, HBA 4, HBD 2, PSA 88.52, QED 0.77
Compound (SMILES): Cn1cncc1C#Cc1c(-c2ccsc2)sc2ccccc12
InChIKey: BTOPPOSOJXWFAJ-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 = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.44, ALogP 4.76, HBA 4, HBD 0, PSA 17.82, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-]
InChIKey: HVWZDJSNXREVCK-UHFFFAOYSA-M
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 = 2725 nM (pChEMBL 5.570000171661377)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1ccccc1Cl
InChIKey: YXMUHEZLRNKKLP-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 = 4156.67 nM (pChEMBL 5.380000114440918)
Descriptors: MW 318.79, ALogP 3.36, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): Cc1cc(C(=O)NCc2ccc(O)c(O)c2)c(C)o1
InChIKey: VPNMTAHYOGZPOW-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 261.28, ALogP 2.24, HBA 4, HBD 3, PSA 82.7, QED 0.74
Compound (SMILES): COC(=O)c1c(-c2ccccc2)noc1-c1ccccc1
InChIKey: WDAOZAXXZFWIOD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 279.3, ALogP 3.8, HBA 4, HBD 0, PSA 52.33, QED 0.68
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN4CCCC4)cc3)c2c1
InChIKey: YVHSEHDASOFABT-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.61, ALogP 6.73, HBA 5, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: QRSYCQCXMPCSCK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.46, ALogP 3.42, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: STBLTBXUEVXXQL-DHRITJCHSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.94, ALogP 5.68, HBA 6, HBD 3, PSA 86.61, QED 0.26
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ccc(OC(F)(F)F)cc1
InChIKey: MEQRJRXVWHIQOK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TrkA transfected in CHO cells assessed as inhibition of NGF-stimulated calcium influx by FLIPR assay
Measurement: IC50 = 6616.8 nM (pChEMBL 5.179999828338623)
Descriptors: MW 396.35, ALogP 3.99, HBA 6, HBD 1, PSA 77.52, QED 0.66
Compound (SMILES): Cc1nc2ccccc2c(=O)n1NC(=O)c1ccccc1Cl
InChIKey: JQQBCWYXAFDXIZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.74, ALogP 2.74, HBA 4, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O
InChIKey: SYIXSZIGHISTNJ-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 237.26, ALogP 2.57, HBA 2, HBD 1, PSA 49.93, QED 0.77
Compound (SMILES): N#Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: CYMSDDLZUVAQOM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 373.44, ALogP 4.15, HBA 7, HBD 0, PSA 80.53, QED 0.47
Compound (SMILES): N#Cc1ccc(NC(=O)Cn2sc3ccccc3c2=O)cc1
InChIKey: WHCUPTWTZPBHDB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 309.35, ALogP 2.57, HBA 5, HBD 1, PSA 74.89, QED 0.81
Compound (SMILES): COc1ccc(Oc2c(C#N)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: XVHKCRXQKJGFGB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 361.4, ALogP 4.03, HBA 6, HBD 0, PSA 77.14, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3c(-c4ccco4)nc4ccccn34)o2)cc1
InChIKey: YLUGBLWPEQPYRP-OEAKJJBVSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 398.38, ALogP 5.51, HBA 7, HBD 0, PSA 99.08, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2.O=C(O)/C=C\C(=O)O
InChIKey: MFAIZKXZMUGUNJ-BTJKTKAUSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  39816 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.87, ALogP 4.52, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): c1ccc(-n2nnc(-c3nccs3)n2)cc1
InChIKey: KDXUGQSUAREBJE-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.27, ALogP 1.79, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): NC(=O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
InChIKey: RQYVLDJZDBTSRL-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  35870 nM (pChEMBL 4.445000171661377)
Descriptors: MW 370.41, ALogP 1.38, HBA 5, HBD 1, PSA 102.84, QED 0.82
Compound (SMILES): Cc1ccccc1NC(=NCCCN1CC1)Nc1ccccc1C
InChIKey: QUDHHWSLEAGDEC-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  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 322.46, ALogP 3.89, HBA 2, HBD 2, PSA 39.43, QED 0.37
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: FHZZAIRIVDIBAH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): Cc1cc(OCC(=O)N2CCC(O)CC2)c2c(C)cc(=O)oc2c1
InChIKey: SUFOOQQGAIIMQD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  19039 nM (pChEMBL 4.71999979019165)
Descriptors: MW 331.37, ALogP 1.77, HBA 5, HBD 1, PSA 79.98, QED 0.87
Compound (SMILES): O=[N+]([O-])c1cc(-c2csc(NCCc3nc4cc(Cl)c(Cl)cc4n3CCCO)n2)ccc1Cl
InChIKey: LVYXSKJGKIYYTN-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  2550 nM (pChEMBL 5.5929999351501465)
Descriptors: MW 526.83, ALogP 6.07, HBA 8, HBD 2, PSA 106.11, QED 0.2
Compound (SMILES): CCCc1n(CC(O)COCc2ccccc2)c2ccccc2[n+]1C.[I-]
InChIKey: IWGNPRAIJLMHMD-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 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 339.46, ALogP 3, HBA 3, HBD 1, PSA 38.27, QED 0.64
Compound (SMILES): COc1ccc(CC(=N)NOC(=O)Cc2ccccc2)cc1OC
InChIKey: VLWWZXNUVCQUAJ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.37, ALogP 2.51, HBA 5, HBD 2, PSA 80.64, QED 0.48
Compound (SMILES): COCCCNC(=O)C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O
InChIKey: QISWNORXABAMMF-KKHUAKQOSA-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  9080 nM (pChEMBL 5.041999816894531)
Descriptors: MW 644.81, ALogP 5.02, HBA 6, HBD 2, PSA 117.11, QED 0.28
Compound (SMILES): COc1ccc(C(=O)Nc2cc(OC)ccc2C(=O)O)cc1
InChIKey: UHZWYEQTPUYUCY-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 301.3, ALogP 2.65, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1
InChIKey: YHBQHYVJLAAZRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2352]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 393.43, ALogP 4.18, HBA 8, HBD 0, PSA 99.88, QED 0.26
Compound (SMILES): Cc1ccc(NC(=S)NC(NC(=O)OCc2ccccc2)C(Cl)(Cl)Cl)c(C)c1
InChIKey: GEVJSBMETISKOB-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 460.81, ALogP 5.21, HBA 3, HBD 3, PSA 62.39, QED 0.32
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-ZGPNTQEDSA-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. (Class of assay: confirmatory) 
Measurement: AC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): O=C(Cn1sc2ccccc2c1=O)Nc1cccc(C(F)(F)F)c1
InChIKey: PJNHSCFMBFOIDK-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.34, ALogP 3.72, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CC1(C)C2CC[C@]3(C)C(CC=C4[C@@H]5C[C@@](C)(CO)[C@@H]6C[C@@]5(CC[C@]43C)C(=O)O6)[C@@]2(C)CC[C@@H]1O
InChIKey: CHTCCKSXBYVSBJ-IQQHCVDNSA-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 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 470.69, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.38
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(-c3ccc(C(C)C)c(C)c3)c2=O)cc1
InChIKey: FFXHAANGHHWSSY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.86, ALogP 5.12, HBA 5, HBD 0, PSA 53.35, QED 0.61
Compound (SMILES): CC(C)Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: JKLMAUXPMFIRQB-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 331.8, ALogP 4.49, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): C[N+](C)(C)c1ccccc1.[I-]
InChIKey: KKLAORVGAKUOPZ-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 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 136.22, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.52
Compound (SMILES): COc1ccc(C/N=c2\ssnc2Cl)cc1
InChIKey: XTWFUEVCJXGVCY-BENRWUELSA-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 272.78, ALogP 2.97, HBA 5, HBD 0, PSA 34.48, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc2sn(-c3ccccc3)c(=O)c2c1
InChIKey: OKDOWSAOKIDKJI-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 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.34, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.79