lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C)cc1NC(=O)Nc1ccc2c(c1)CCC2
InChIKey: SBOFJNZVSKNTDH-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 296.37, ALogP 4.14, HBA 2, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCCOC)/c1=N\C(C)=O
InChIKey: NBVVULSMYWKTOD-UZYVYHOESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 1.31, HBA 8, HBD 0, PSA 104.26, QED 0.35
Compound (SMILES): CCOc1ccc(-c2n[nH]c(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: UIXKXYGHZOJILO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 324.38, ALogP 4.17, HBA 4, HBD 2, PSA 67.37, QED 0.74
Compound (SMILES): C[C@@H]1C=C(C(=O)NCc2nc3ccccc3[nH]2)O[C@H](OCc2ccc(CO)cc2)C1
InChIKey: HWWKJFMZCKJCBR-QRQCRPRQSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1466 nM (pChEMBL 5.834000110626221)
Descriptors: MW 407.47, ALogP 3.15, HBA 5, HBD 3, PSA 96.47, QED 0.56
Compound (SMILES): CC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NN=Cc1ccc([N+](=O)[O-])o1
InChIKey: KIYSOOSGCKJAFD-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 = 7788 nM (pChEMBL 5.110000133514404)
Descriptors: MW 388.42, ALogP 2.36, HBA 6, HBD 2, PSA 126.84, QED 0.44
Compound (SMILES): CN(O)C(=S)c1ccccc1
InChIKey: YUPPELVWCBEYPQ-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 = 4377 nM (pChEMBL 5.360000133514404)
Descriptors: MW 167.23, ALogP 1.68, HBA 2, HBD 1, PSA 23.47, QED 0.51
Compound (SMILES): Br.C/C(CC1CC(COCC(C)C)OC1=O)=N\Nc1nc(-c2ccccc2)cs1
InChIKey: RBCJJXNGFOEEGL-BUGNPGDCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 401.53, ALogP 4.59, HBA 7, HBD 1, PSA 72.81, QED 0.38
Compound (SMILES): CCOc1ccc2nc3cc(N=Nc4ccc(N)nc4N)ccc3c(N)c2c1
InChIKey: QNWGRUNKGVWOTA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 373.42, ALogP 4.34, HBA 8, HBD 3, PSA 137.79, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cn(CCOc2ccccc2)c2ccccc12
InChIKey: KSTGUNOVTAPESM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.38, ALogP 3.42, HBA 3, HBD 0, PSA 34.47, QED 0.72
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: JGGVSDLOUIXTGY-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 343.69, ALogP 4.31, HBA 2, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): CC(=NNC(=S)Nc1ccc(C)cc1)c1ccccn1
InChIKey: ZKSCCNZKLCCYNG-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: TES1 - eGFP vs TES2 -dsRED Pathway Differentiation Measured in Cell-Based System Using Imaging - 2122-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 284.39, ALogP 3.1, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): Cc1c(Cl)cccc1/N=c1\ssnc1Cl
InChIKey: QYHRSJHZAKVRAS-XFXZXTDPSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.2, ALogP 4.05, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)C)ccc1CC2
InChIKey: QRGBTGFJMBDLSC-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  166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.53, ALogP 1.52, HBA 5, HBD 0, PSA 91.83, QED 0.74
Compound (SMILES): O=C(Nc1ccc(N2C(=O)CC(c3ccccc3)C2=O)c(Cl)c1)c1ccccn1
InChIKey: UYGDCIXFYIWDMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  823.37 nM (pChEMBL 6.084000110626221)
Descriptors: MW 405.84, ALogP 4.03, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): COc1ccc(Oc2c(C=O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: QYTUKOZJHJPHBG-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in HEK293T cells co-expressing Galphaqi3 assessed as calcium release after 15 mins by FLIPR assay assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.4, ALogP 3.97, HBA 6, HBD 0, PSA 70.42, QED 0.62
Compound (SMILES): CCCCCCCCN1[C@@H](CC(=O)OC)c2cc(F)ccc2S1(=O)=O
InChIKey: ODTXYTYCQSTZMJ-INIZCTEOSA-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 371.47, ALogP 3.79, HBA 4, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): O=C(Nc1ccc(N2C(=O)c3cccc(Cl)c3C2=O)c(Cl)c1)c1ccccn1
InChIKey: ALIHXEMWTHYKGH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Potency at human mGluR4. Modulation of intracellular Ca2+ using Fluo-4, AM, in CHO expressing recombinant receptor (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  47.14 nM (pChEMBL 7.327000141143799)
Descriptors: MW 412.23, ALogP 4.44, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CCN(C(=O)c3cccs3)CC2)c1
InChIKey: FHZZHGLSDGDEDK-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 342.46, ALogP 3.86, HBA 3, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2S(N)(=O)=O)cc1
InChIKey: BDBVNQMTBXGGRX-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 340.79, ALogP 2.25, HBA 4, HBD 2, PSA 98.49, QED 0.89
Compound (SMILES): O=S(=O)(/C(=C\c1ccc(C(F)(F)F)cc1)c1nc2ccccc2[nH]1)c1ccccc1
InChIKey: GFNKOHYICHFZDD-ZHZULCJRSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  10827 nM (pChEMBL 4.965000152587891)
Descriptors: MW 428.44, ALogP 5.55, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: RDYGTXUJHVJVRM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of recombinant human FAAH using AMC-AA as substrate preincubated for 10 mins followed by substrate addition measured after 2 hrs by fluorometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 285.39, ALogP 3.39, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): C=CCNC(=O)c1cccc2c1C(=O)c1ccc(N3CCOCC3)cc1S2(=O)=O
InChIKey: UYKULNUHSFFYMS-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  13200 nM (pChEMBL 4.879000186920166)
Descriptors: MW 412.47, ALogP 1.82, HBA 6, HBD 1, PSA 92.78, QED 0.66
Compound (SMILES): O=C(OCc1ccccc1)N(CCCCN(CCCNCc1ccccc1)C(=O)OCc1ccccc1)CCCNCc1ccccc1
InChIKey: XJHNORLJONUTKI-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 = 27900 nM (pChEMBL 4.550000190734863)
Descriptors: MW 650.86, ALogP 7.4, HBA 6, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC)c(CN3CCN(c4ccc(F)cc4)CC3)c2)ccc1O
InChIKey: HBEFWJNIFKXCNE-STBIYBPSSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.55, ALogP 3.63, HBA 7, HBD 2, PSA 86.63, QED 0.37
Compound (SMILES): COc1cc2c(cc1N)-c1ccc(N)cc1C2
InChIKey: NRNGVOUKSIZFDR-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  10710 nM (pChEMBL 4.96999979019165)
Descriptors: MW 226.28, ALogP 2.43, HBA 3, HBD 2, PSA 61.27, QED 0.63
Compound (SMILES): O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1
InChIKey: WQSHHAVECQJKLX-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 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 291.31, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccco2)cc1OC
InChIKey: LNOVDVZUMATGIZ-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 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.43, ALogP 3.52, HBA 5, HBD 2, PSA 89.8, QED 0.61
Compound (SMILES): O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)c1ccc(F)cc1
InChIKey: FIHCVWOWPRVEDA-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 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.82, ALogP 5.13, HBA 3, HBD 1, PSA 46.92, QED 0.53
Compound (SMILES): O=C(c1ccccc1F)c1cn(CC(=O)N2CCOCC2)c2ccccc12
InChIKey: RTIDLRVSJGRENZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.39, ALogP 2.87, HBA 4, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2cc(C3CC3)on2)cc(OC)c1
InChIKey: LQSYDESQZWRMAV-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 effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT3 Activation
Measurement: EC50 > 5569 nM (pChEMBL 5.254000186920166)
Descriptors: MW 288.3, ALogP 2.82, HBA 5, HBD 1, PSA 73.59, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)C(=O)N1[C@H]3c4ccccc4OC[C@@H]3[C@H](c3ccccc3)[C@]1(C)C(=O)N2
InChIKey: ODRREPMETVOWCG-MBPYSEENSA-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 = 4990 nM (pChEMBL 5.300000190734863)
Descriptors: MW 424.5, ALogP 4.7, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O
InChIKey: BGROVFPKHMKQGA-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 413.46, ALogP 1.02, HBA 10, HBD 2, PSA 141.55, QED 0.45
Compound (SMILES): CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1
InChIKey: YEZYPWUWHPJFLE-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 346.49, ALogP 1.96, HBA 6, HBD 1, PSA 56.65, QED 0.52
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCC1CCCCC1)[C@@H](C)O)C(=O)O
InChIKey: APPLGLBBZPGQBX-OKSLILNBSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 528.65, ALogP 0.38, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIKey: LOKBVOQPMLVOAY-WTNWGCMGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ1 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.47, ALogP -1.97, HBA 7, HBD 7, PSA 194.16, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc2ccccc2c1)[C@@H](C)O)C(=O)O
InChIKey: BVNXVJDQOOZPCM-VFFNRDDGSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 572.66, ALogP 0.8, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NCCc1ccc(Cl)c(Cl)c1)[C@@H](C)O)C(=O)O
InChIKey: QVZKLLUMEYWUMT-QAJIRISXSA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 591.49, ALogP 0.95, HBA 7, HBD 7, PSA 194.16, QED 0.15
Compound (SMILES): Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C
InChIKey: JAWGKAWMDVYUQA-AATRIKPKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.41, ALogP 4.84, HBA 2, HBD 2, PSA 57.36, QED 0.56
Compound (SMILES): O=C(O)c1ccc(Cn2cc(-c3ccc(-c4ccccc4)cc3)nn2)c([N+](=O)[O-])c1
InChIKey: RCZYVGFQNYJZNR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.39, ALogP 4.27, HBA 6, HBD 1, PSA 111.15, QED 0.38
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)cc1
InChIKey: AGYCMYUJQJYIOQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): Oc1cccc(-c2ccc(-c3cn(CSc4ccccc4)nn3)cc2)c1
InChIKey: YUEWKJSWFAGEJD-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.45, ALogP 5.07, HBA 5, HBD 1, PSA 50.94, QED 0.51
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)nn2)cc1
InChIKey: JTFMFLAIQXJSOT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 439.56, ALogP 7.55, HBA 3, HBD 0, PSA 30.71, QED 0.25
Compound (SMILES): O=C(OCc1cn(CSc2ccccc2)nn1)c1ccccc1
InChIKey: ZCKKMLHAEFAROR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.39, ALogP 3.38, HBA 6, HBD 0, PSA 57.01, QED 0.51
Compound (SMILES): Oc1ccc(-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)cc1
InChIKey: NIXYIYZZGPOGPX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 4.95, HBA 4, HBD 1, PSA 50.94, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: NUNRKNTYZRETIF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.98, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(Cl)c(OCc2ccccc2-c2ccc(-c3cn(CCCc4ccccc4)nn3)cc2)c1
InChIKey: AZAUZIIJMGBZFF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.01, ALogP 8.5, HBA 4, HBD 0, PSA 39.94, QED 0.19
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cc(C(F)(F)F)ccc3Cl)cc2)nn1
InChIKey: KIXLHHCWCCWXPH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 548.01, ALogP 8.41, HBA 4, HBD 0, PSA 39.94, QED 0.2
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)n2cc(-c3ccc(-c4ccccc4COc4cccc5ccccc45)cc3)nn2)cc1
InChIKey: WUZOZLVAEMEMLW-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 561.62, ALogP 6.28, HBA 7, HBD 1, PSA 111.38, QED 0.23
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(CCCc6ccccc6)nn5)cc4)cc3)cccc12
InChIKey: PEFYOGCDOOKRFD-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of Prostaglandin E2 synthase-1 in IL1-beta stimulated microsomal fraction of human A549 cell assessed as PGE2 level by RP-HPLC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.75, ALogP 7.26, HBA 6, HBD 1, PSA 80.12, QED 0.18
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccccc3COc3cccc4ccccc34)cc2)nn1
InChIKey: PCQQGYOXKYHPCU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 495.63, ALogP 7.9, HBA 4, HBD 0, PSA 39.94, QED 0.22
Compound (SMILES): O=Cc1ccc(-c2c(Cc3ccccc3)nnn2CSc2ccccc2)cc1
InChIKey: OYMAQWCXOHAWNM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.49, ALogP 5.1, HBA 5, HBD 0, PSA 47.78, QED 0.33
Compound (SMILES): Cc1ccccc1CCn1cc(-c2ccc(-c3ccc(N)cc3)cc2)nn1
InChIKey: MVIUPWZTNZFDLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 by cell free assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 354.46, ALogP 4.75, HBA 4, HBD 1, PSA 56.73, QED 0.53
Compound (SMILES): c1ccc(CCCn2cc(-c3ccc(-c4ccc(Oc5ccccc5)cc4)cc3)nn2)cc1
InChIKey: WIXOMYYERVEJAX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human neutrophils
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 7.04, HBA 4, HBD 0, PSA 39.94, QED 0.26
Compound (SMILES): O=C(O)c1cc2c(C(F)(F)F)cc(-c3ccccc3)cc2n1O
InChIKey: KGXDBNBXAPVUIM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Binding affinity to 6-His-tagged human LDHA (2 to 322 amino acid residue) expressed in Escherichia coli BL21 (DE3) cells by NMR analysis in presence of NADH
Measurement: Kd > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 321.25, ALogP 4.26, HBA 3, HBD 2, PSA 62.46, QED 0.69
Compound (SMILES): CN(C)Cc1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: DZUFTTMDQLYMBE-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 538.57, ALogP 5.13, HBA 5, HBD 2, PSA 83.56, QED 0.46
Compound (SMILES): CC(C)(N)c1cc(C(=O)N[C@@H]2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1
InChIKey: GXEGTVQATHKFDH-OAQYLSRUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant assessed as reduction in [33P]ATP incorporation into biotinylated substrate peptide after 3 hrs by flash plate assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 538.57, ALogP 5.26, HBA 5, HBD 3, PSA 106.34, QED 0.41
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: OJFZABMXYNBVEK-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2cccc(CCC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c2)ccn1
InChIKey: LZXBYWPKXVEZFV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 477.87, ALogP 5.48, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: VADJPVYODYCBSV-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 503.91, ALogP 5.65, HBA 4, HBD 2, PSA 80.32, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2ccc(CN)c(C(F)(F)F)c2)CC3)ccn1
InChIKey: DTTIYMKMNDLWNE-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3c(c2)CC(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: GOMBEKULXIGEDP-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 498.51, ALogP 4.45, HBA 5, HBD 3, PSA 106.34, QED 0.47
Compound (SMILES): CC(=O)Nc1cc(Oc2ccc3c(c2)C[C@@H](C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)CC3)ccn1
InChIKey: LFYSMIYDLWRAKU-SFHVURJKSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 498.51, ALogP 5.05, HBA 5, HBD 3, PSA 106.34, QED 0.44
Compound (SMILES): NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-IBGZPJMESA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): NCc1cc(NC(=O)[C@@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: USXXPFFCBBHACO-LJQANCHMSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 524.54, ALogP 5.44, HBA 5, HBD 3, PSA 106.34, QED 0.38
Compound (SMILES): CN(C)Cc1cc(NC(=O)[C@H]2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: HHNZAJOXHSVYML-NRFANRHFSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 552.6, ALogP 6.05, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): CC(C)NCc1cc(NC(=O)C2CCc3ccc(Oc4ccnc(NC(=O)C5CC5)c4)cc3C2)cc(C(F)(F)F)c1
InChIKey: CFHYBQICSRKUFF-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of raf kinase in human A375 cells assessed as decrease in MEK-mediated ERK phosphorylation after 3 hrs using 3,3',5,5'-tetramethylbenzidine liquid substrate system
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 566.62, ALogP 6.48, HBA 5, HBD 3, PSA 92.35, QED 0.28
Compound (SMILES): Cc1nn(C)c2ncc(C(=O)NC(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc12
InChIKey: WOMTXGGBILJJNX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human PBMC cells assessed as inhibition of CCL3-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.32, ALogP 3.4, HBA 5, HBD 2, PSA 88.91, QED 0.65
Compound (SMILES): Cc1nn(C)c2nc(N(C)CCN(C)C)c(C(=O)NC(=O)Nc3cccc(OC(C)C)c3)cc12.Cl
InChIKey: CXQUYODBFIUPEH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human PBMC cells assessed as inhibition of CCL2-induced chemotaxis after 2 hrs trans-well migration assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.57, ALogP 3.02, HBA 8, HBD 2, PSA 104.62, QED 0.52
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIKey: JJPOCVQOQBXDOT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(F)c3)cc2o1
InChIKey: HHHMOHRIHKZBMD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.35, ALogP 3.76, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(C(F)(F)F)c3)cc2o1
InChIKey: ABYADXYJTVWBHA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 400.36, ALogP 4.64, HBA 5, HBD 0, PSA 57.26, QED 0.46
Compound (SMILES): Cc1cccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)c1
InChIKey: LUQZKXYNYVTKLY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 346.39, ALogP 3.93, HBA 5, HBD 0, PSA 57.26, QED 0.51
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc(OC(F)(F)F)c3)cc2o1
InChIKey: SAOHYTLBHRCWIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2o1
InChIKey: SPIWIFUAIGGWMR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.36, ALogP 3.53, HBA 7, HBD 0, PSA 100.4, QED 0.29
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(Cl)cc3)cc2o1
InChIKey: ZFELUXBLPCVFBV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 366.8, ALogP 4.27, HBA 5, HBD 0, PSA 57.26, QED 0.49
Compound (SMILES): COc1ccc(COc2ccc3c(Cn4ccnc4)cc(=O)oc3c2)cc1
InChIKey: UWOFKXQBCKSFJQ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 362.39, ALogP 3.63, HBA 6, HBD 0, PSA 66.49, QED 0.49
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(OC(F)(F)F)cc3)cc2o1
InChIKey: ZAHRTXYUTYHLLU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 416.36, ALogP 4.52, HBA 6, HBD 0, PSA 66.49, QED 0.43
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3cc(F)cc(F)c3)cc2o1
InChIKey: AUMPZNGHFBRUEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(OCc3ccc(F)c(F)c3)cc2o1
InChIKey: TUPAPEGOVMHAJY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells using [1,2-3H]-11-deoxycorticosterone substrate incubated for 25 mins by HPLC method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.34, ALogP 3.9, HBA 5, HBD 0, PSA 57.26, QED 0.5
Compound (SMILES): O=c1cc(Cn2ccnc2)c2ccc(Oc3ccc(F)c(F)c3)cc2o1
InChIKey: HUXMMWKRIINTDW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79MZ cells using [1,2-3H]11-deoxycorticosterone/11-deoxycorticosterone
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.31, ALogP 4.11, HBA 5, HBD 0, PSA 57.26, QED 0.52
Compound (SMILES): c1nc(CCCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: WNDPQJQMFPORJY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 273.38, ALogP 2.76, HBA 4, HBD 1, PSA 59.39, QED 0.88
Compound (SMILES): c1nc(CCn2cc(CC3CCCCC3)nn2)c[nH]1
InChIKey: KUWPQNYVWRUDNF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in HEK293 cells assessed by forskolin induced cAMP response element activation by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 259.36, ALogP 2.37, HBA 4, HBD 1, PSA 59.39, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(N(C)C)cc2)CC1
InChIKey: LBZHOUJGVUYWGV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.56, ALogP 3.09, HBA 5, HBD 1, PSA 48.05, QED 0.64
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(CCF)cc2)CC1
InChIKey: JKYLHNIPTDCTPH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 413.54, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: AMTKMJBLJKYBIO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 429.54, ALogP 3.38, HBA 5, HBD 1, PSA 54.04, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(OCCOCCOCCF)cc2)CC1.O=C(O)C(=O)O
InChIKey: IHRIXUFMCUTSNI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 517.64, ALogP 3.41, HBA 7, HBD 1, PSA 72.5, QED 0.32
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCN2CCN(c3ccccc3OCCF)CC2)cc1.O=C(O)C(=O)O
InChIKey: TYHCASABEDBECB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 442.58, ALogP 3.43, HBA 5, HBD 1, PSA 48.05, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(OCCF)cc1.O=C(O)C(=O)O
InChIKey: RTYGHICJPBYBFY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 461.55, ALogP 3.72, HBA 5, HBD 1, PSA 54.04, QED 0.46
Compound (SMILES): O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: VPCCKXGCRYZPGQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 481.64, ALogP 5.1, HBA 5, HBD 1, PSA 44.81, QED 0.39
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1.O=C(O)C(=O)O
InChIKey: GZTUKCJDHJEUHR-BJILWQEISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 443.54, ALogP 3.66, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIKey: RYGVCNZOLPYZLZ-BJILWQEISA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to human D4 receptor transfected in human HEK293 cells by gamma-counting
Measurement: Ki = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 479.62, ALogP 4.87, HBA 5, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: NDCUAPJVLWFHHB-UHNVWZDZSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of Enterobacter cloacae beta-lactamase P99 after 5 seconds incubation with nitrocefin substrate by spectrophotometry
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 265.25, ALogP -1.53, HBA 5, HBD 2, PSA 130.24, QED 0.6
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: LLJSSTLCMHGPSB-UUWRZZSWSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 837.47, ALogP 8.51, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIKey: CCTYKFPBYGLUJL-PSXMRANNSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 879.51, ALogP 8.28, HBA 12, HBD 2, PSA 146.07, QED 0.05
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc23)cc1S(=O)(=O)C(F)(F)F
InChIKey: HXYGJHGNMRUJCS-UUWRZZSWSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 924.54, ALogP 8.89, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ncnc2cc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)ccc12)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1
InChIKey: JYASJBDXOVFRBN-PSXMRANNSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 966.57, ALogP 8.66, HBA 12, HBD 2, PSA 137.07, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CCN(CC5=C(c6ccc(Cl)cc6)CCC(C)(C)C5)CC4)ccc23)cc1[N+](=O)[O-]
InChIKey: JSFKNCWQOKKNFV-PGUFJCEWSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 869.56, ALogP 9.3, HBA 11, HBD 2, PSA 136.84, QED 0.06
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc4c(NS(=O)(=O)c5ccc(N[C@H](CCN6CCOCC6)CSc6ccccc6)c([N+](=O)[O-])c5)ncnc4c3)CC2)C1
InChIKey: ARWJIYMQTWOIHU-DIPNUNPCSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Displacement of wild type mBimBH3 from human Bcl-w by solution competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 911.59, ALogP 9.07, HBA 12, HBD 2, PSA 146.07, QED 0.06