lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2coc3cc(O)ccc3c2=O)c1
InChIKey: SVIVXHGAPCFWCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha expressed in HEK293 cells cotransfected with PPREx4-TK-luc assessed as activation of luciferase activity measured after 48 hrs by transactivation assay
Measurement: EC50 = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): COc1ccccc1-c1coc2cc(O)ccc2c1=O
InChIKey: AHLHZSCENKUUSF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.27, ALogP 3.17, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(N)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KVPYTQSFSGJMNO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.63, ALogP 5.55, HBA 4, HBD 1, PSA 52.81, QED 0.45
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1OC
InChIKey: ZMMIEHPFMMRMMN-XVNBXDOJSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 300.31, ALogP 3.01, HBA 5, HBD 2, PSA 75.99, QED 0.66
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SYKKEBRXRXCNEC-AYSLTRBKSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Agonist activity at human NPFF1 receptor expressed in COS1 cells assessed as [3H]inositol phosphate accumulation after 2 hrs by liquid scintillation counting
Measurement: EC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 264.64, ALogP 2.18, HBA 2, HBD 3, PSA 74.26, QED 0.44
Compound (SMILES): O=c1c(-c2ccc(F)cc2)coc2cc(O)ccc12
InChIKey: QSPKURPSCTYUBO-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 256.23, ALogP 3.3, HBA 3, HBD 1, PSA 50.44, QED 0.73
Compound (SMILES): CNCc1cc(=O)oc2cc(OCc3cccc(Cl)c3)ccc12.CS(=O)(=O)O
InChIKey: ZNILTQJFNAYPDD-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.78, ALogP 3.74, HBA 4, HBD 1, PSA 51.47, QED 0.72
Compound (SMILES): COc1ccc2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1
InChIKey: PCCZMNIBWCKFBC-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.28, ALogP 3.2, HBA 5, HBD 0, PSA 57.9, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(=O)OC)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: UEUNIDSAYSDNGK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 514.67, ALogP 6.15, HBA 5, HBD 1, PSA 65.12, QED 0.37
Compound (SMILES): O=C(O)C(=O)Nc1cc2ccccc2cc1C(O)O
InChIKey: SZHNOCGHSINJTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P23469
Assay: Inhibition of PTPRE
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 261.23, ALogP 0.85, HBA 4, HBD 4, PSA 106.86, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NS(C)(=O)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: ZBPAXTBKDMNFAU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 4.53 nM (pChEMBL 8.34000015258789)
Descriptors: MW 534.73, ALogP 5.34, HBA 5, HBD 1, PSA 72.96, QED 0.38
Compound (SMILES): CCN(CC)C(=O)c1ccc(N(c2cccc(NC(C)=O)c2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: XTJAWYNXRXRTMU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor by GTP[gamma]35S binding assay
Measurement: EC50 = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 498.67, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)O
InChIKey: WHUUTDBJXJRKMK-VKHMYHEASA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Effect of compound on Metabotropic glutamate receptor 1 expressed in HEK 293 cells was determined by measuring IP production relative to glutamate
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 147.13, ALogP -0.74, HBA 3, HBD 3, PSA 100.62, QED 0.49
Compound (SMILES): O=c1ccsn1Cc1ccccc1
InChIKey: UJFZDOCYWCYDMB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 191.25, ALogP 1.96, HBA 3, HBD 0, PSA 22, QED 0.71
Compound (SMILES): O=C(O)CCCc1c[nH]c2ccccc12
InChIKey: JTEDVYBZBROSJT-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia coli BL21-AI cells by surface plasmon resonance assay
Measurement: Kd = 806000 nM (pChEMBL 3.0899999141693115)
Descriptors: MW 203.24, ALogP 2.58, HBA 1, HBD 2, PSA 53.09, QED 0.8
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccc(F)c(C(F)(F)F)c2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JMEKLKBPAWJBOV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells
Measurement: Ki = 515.3 nM (pChEMBL 6.289999961853027)
Descriptors: MW 590.49, ALogP 6.4, HBA 3, HBD 0, PSA 43.86, QED 0.33
Compound (SMILES): NC(=O)c1c(N)sc2c1CCCC2
InChIKey: FFAKFORHXDNYEN-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.27, ALogP 1.31, HBA 3, HBD 2, PSA 69.11, QED 0.71
Compound (SMILES): CCOc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: QPZBPJFUTKWAKA-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 292.36, ALogP 2.59, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: O15303
Assay: Antagonist activity at human recombinant GluR6 expressed in HEK cells coexpressing aequorine assessed as inhibition of glutamate-induced Ca2+ influx at 10 uM by luminescence reporter assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CC(=O)N(C)C1CCN(CCC(C)(C(=O)N(C)Cc2ccccc2Cl)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OZJDKUMSRQSURZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human recombinant NK1 receptor expressed in HEK293 cells
Measurement: Ki = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 538.95, ALogP 5.9, HBA 3, HBD 0, PSA 43.86, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(=O)O)C(N)=O
InChIKey: FWEMQPXASKKIMV-UILVTTEASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Agonist activity at guinea pig NK3 receptor expressed in cells assessed as accumulation of [3H]inositol phosphate
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 1272.52
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: JZSPHTPWUXNQGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds inhibiting TNAP in the absence of phosphate acceptor performed in a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1659, AID518]
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccnc1
InChIKey: RQSBJKFFDPIXKJ-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 2.03, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: WIVNPGXPJBBZQH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XNEWLEJBYAVWCK-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [3H]SR48968 from human recombinant NK2 receptor expressed in HEK293 cells
Measurement: Ki = 108.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 602.5, ALogP 6.54, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: GFGMISOSPOPSHN-NOCYUORASA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1R
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.09, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: AYTMAWUKURFAAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Spectrophotometric Assay: This novel assay was used to determine the kinetic parameters for most of the QC substrates. QC activity was analyzed spectrophotometrically using a continuous method, that was derived by adapting a previous discontinuous assay (Bateman, R. C. J. 1989 J Neurosci Methods 30, 23-28) utilizing glutamate dehydrogenase as auxiliary enzyme. Samples consisted of the respective QC substrate, 0.3 mM NADH, 14 mM α-Ketoglutaric acid and 30 U/ml glutamate dehydrogenase in a final volume of 250 μl. Reactions were started by addition of QC and persued by monitoring of the decrease in absorbance at 340 nm for 8-15 min.The initial velocities were evaluated and the enzymatic activity was determined from a standard curve of ammonia under assay conditions. All samples were measured at 30° C., using either the SPECTRAFluor Plus or the Sunrise (both from TECAN) reader for microplates. Kinetic data was evaluated using GraFit software.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.45, ALogP 2.59, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
InChIKey: QSFMQTFAVWMEGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of C-terminal His-tagged human recombinant NAMPT using FK866 or isoindoline urea-based Oregon green (488) probe incubated for 3 hrs by TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIKey: MHVYZKYAQKAVQU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]SCH23390 from dopamine D1 in rat striatum by liquid scintillation counting
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 3.66, HBA 7, HBD 1, PSA 76.26, QED 0.38
Compound (SMILES): O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIKey: LGIBDQRYOFBMTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant JAK3
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.37, ALogP 4.02, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: PHQOBFYGHBBCBV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: Inhibition of human DNA polymerase beta
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.49, ALogP 4.1, HBA 5, HBD 2, PSA 101.29, QED 0.46
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QUAACMKIRHXEPE-BNTVGSGFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as stimulation of intracellular cAMP accumulation incubated for 60 mins by HTR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: ZXERDUOLZKYMJM-ZWECCWDJSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5
Measurement: EC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIKey: KATNUHQNJGNLPW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 203.2 nM (pChEMBL 6.690000057220459)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: KLEKLZQENVFICU-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: NPBCMXATLRCCLF-IRRLEISYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at wild type TGR5 (unknown origin)
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCNC(=O)CCC#Cc3nc(NCc4cccc(Cl)c4)c4ncn([C@H]5[C@H](O)[C@H](O)[C@@]6(C(=O)NC)C[C@H]56)c4n3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
InChIKey: BJRYADSSKIBSOD-HMXAIGQHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1125.79
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: LMYUTZPVPBXDQP-USNPWTNRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity to rat adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 371.83, ALogP 2, HBA 7, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Br)cc1
InChIKey: FECSFBYOMHWJQG-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 252.07, ALogP 1.88, HBA 2, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): O=C(O)CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BAHBDPWIXMBTRC-PTYIDMFESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIKey: COZHNMYHYJDWAU-FPZANPRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 523.76, ALogP 7.15, HBA 4, HBD 1, PSA 66.84, QED 0.18
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(-c2ccccc2)c1
InChIKey: QQAJYNGNBJIZPR-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.27, ALogP 2.78, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1
InChIKey: SEGYOKHGGFKMCX-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of MAGL in C57B1/6J mouse brain membrane after 30 mins by using 2-AG as a substrate by LC-MS method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.49, ALogP 4.2, HBA 9, HBD 1, PSA 129.83, QED 0.39
Compound (SMILES): CC[C@]12CCN(C)C[C@H]1Oc1ccc(O)cc12
InChIKey: WYHZNSRQYYJYTK-ZIAGYGMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BCNHLLUBXGJPDY-YURXEMDDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 817.21, ALogP 11.53, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JGPNWSPULVHCLC-OCFNPWKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 845.27, ALogP 12.31, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)CCCCCCCCC(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3[C@H]1C5
InChIKey: ZRBBGKPHKZQOJO-YVVMWBFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 775.09, ALogP 9.79, HBA 7, HBD 0, PSA 68.31, QED 0.08
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-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 276.29, ALogP 0.4, HBA 4, HBD 0, PSA 74.76, QED 0.5
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Cl)c1
InChIKey: HGXSLPIXNPASGZ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO transfected in mouse P815B clone 19 cells by HPLC analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 271.64, ALogP 1.69, HBA 6, HBD 3, PSA 109.56, QED 0.33
Compound (SMILES): CC[C@]12CCN(CCc3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: GZBURIYLLVULIF-NHCUHLMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.44, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CC[C@]12CCN(C[C@@H](O)c3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-HMXCVIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.43, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): CC[C@]12CCN(C[C@H](O)c3ccccc3)C[C@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-CEWLAPEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 339.43, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: ORHZJUSHZUCMKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.09, ALogP 1.8, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(O)cc1
InChIKey: BLLFPKZTBLMEFG-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 = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 189.17, ALogP 0.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Nc1nonc1/C(=N/O)Nc1ccccc1
InChIKey: BOACWWQRUZPMQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of indoleamine 2,3-dioxygenase in IFN-gamma-stimulated human HeLa cells assessed as kynurenine formation by spectrophotometry
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 219.2, ALogP 0.9, HBA 6, HBD 3, PSA 109.56, QED 0.3
Compound (SMILES): O=C1C=CC(=O)N1c1cccc(F)c1
InChIKey: JIOMRSWAMNOWRQ-UHFFFAOYSA-N
Target: Histone acetyltransferase RTT109 (SINGLE PROTEIN), Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (Baker's yeast)
UniProt: Q07794
Assay: Inhibition of Vps75-stimulated recombinant Saccharomyces cerevisiae histone acetyltransferase Rtt109 using Asf1-dH3-H4 as substrate assessed as coenzyme A production after 45 mins by CoA-based HTS counter screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 191.16, ALogP 1.26, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CC1(C)CN2C(N)=NC(c3ccc(OC(F)(F)F)cc3)(c3cccc(-c4cccnc4F)c3)C2=N1
InChIKey: TVENQKPJIUJCEH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NOCCN12
InChIKey: SCODXNNXABJQIY-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.41, ALogP 4, HBA 7, HBD 1, PSA 85.33, QED 0.46
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
InChIKey: UFWSJOVQEPTPNE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHOK1 cells coexpressing human recombinant wild type APP assessed as blockade of amyloid beta production by ELISA
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 290.37, ALogP 2.36, HBA 4, HBD 1, PSA 53.98, QED 0.92
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccccc3)c2)C2=NCCCN12
InChIKey: ZIPALACJMVBMLD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 380.5, ALogP 3.95, HBA 4, HBD 1, PSA 53.98, QED 0.74
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCN12
InChIKey: ZASDNILYUCOUST-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.42, ALogP 4.07, HBA 6, HBD 1, PSA 76.1, QED 0.48
Compound (SMILES): COc1ccc(Cc2cccc(C3(c4ccccc4)N=C(N)N4CCCN=C43)c2)cc1
InChIKey: ORUROHUFAQTTIX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 410.52, ALogP 3.96, HBA 5, HBD 1, PSA 63.21, QED 0.69
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: PIONCLLNBJJWDA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 415.47, ALogP 3.57, HBA 6, HBD 1, PSA 76.1, QED 0.66
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCN12
InChIKey: AMHTVOUZASNVCQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): Cc1c(-c2ccccc2)no[n+]1[O-]
InChIKey: KCAHXIURYHAUTE-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: Inhibition of Schistosoma mansoni TGR
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 176.18, ALogP 1.28, HBA 3, HBD 0, PSA 52.97, QED 0.61
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@@H]21
InChIKey: MHHLELSXRBTNRD-OCCSQVGLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN12
InChIKey: HNKINZGWDMPNGM-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.49, ALogP 4.09, HBA 4, HBD 1, PSA 53.98, QED 0.72
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(OC)c3CC[C@@H]21
InChIKey: ZRAGXRIXRXDXCR-HIFRSBDPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN12
InChIKey: HAEYOFDFQFNGQU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 442.49, ALogP 4.6, HBA 5, HBD 1, PSA 63.21, QED 0.71
Compound (SMILES): O=C(c1cccs1)c1no[n+]([O-])c1C(=O)c1cccs1
InChIKey: RUQGCDMXFBOTMW-UHFFFAOYSA-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 306.32, ALogP 1.89, HBA 7, HBD 0, PSA 87.11, QED 0.54
Compound (SMILES): COc1ccc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIKey: LSPPQVUEXNMTCS-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.47, ALogP 2.83, HBA 7, HBD 1, PSA 88.99, QED 0.73
Compound (SMILES): NC1=N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.44, ALogP 4.46, HBA 6, HBD 1, PSA 76.1, QED 0.45
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)/C2=N/CCCCCN12
InChIKey: UFMYOISPMQWRNH-SNCSUOKWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 497.5, ALogP 5.24, HBA 6, HBD 1, PSA 76.1, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12
InChIKey: FYQZYBSHWLRFKL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 452.44, ALogP 3.72, HBA 7, HBD 1, PSA 88.99, QED 0.65
Compound (SMILES): Cc1ccc2c(Nc3cccc(C(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: CCUWZTRFTGLQCV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 472.47, ALogP 6.9, HBA 6, HBD 2, PSA 75.62, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc5sc(C)nc5c4)nccc23)ncn1
InChIKey: UPABYWZSQBEEII-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 504.62, ALogP 6.84, HBA 9, HBD 3, PSA 100.54, QED 0.23
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIKey: YYJKKZBMQNEKLK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 425.92, ALogP 6.59, HBA 5, HBD 2, PSA 62.73, QED 0.34
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5cc(C(C)(C)C)nn5C)nccc34)ccc2n1
InChIKey: MRKUZTPMEBRBGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 451.58, ALogP 5.97, HBA 7, HBD 2, PSA 80.55, QED 0.35
Compound (SMILES): Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ccncn1
InChIKey: KKUNUMXHGLIOMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 438.92, ALogP 6.54, HBA 6, HBD 2, PSA 75.62, QED 0.32
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(Cl)cc4)nccc23)ncn1
InChIKey: QLKGZBYGKCVLEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 467.96, ALogP 6.58, HBA 7, HBD 3, PSA 87.65, QED 0.26
Compound (SMILES): CC(C)Sc1sc(C(=O)O)c(-c2ccc(Cl)cc2)c1C#N
InChIKey: LZPDVGLUWXGLPV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase using farnesyl pyrophosphate by fluorimetry
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.85, ALogP 5.14, HBA 4, HBD 1, PSA 61.09, QED 0.78
Compound (SMILES): CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc6c(c5)NC(=O)C6(C)C)nccc34)ccc2n1
InChIKey: YEUIDIRYOPOAPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 474.57, ALogP 6.17, HBA 6, HBD 3, PSA 91.83, QED 0.29
Compound (SMILES): CNc1cc(-c2cccnc2Nc2c(C)ccc3c(Nc4ccc(C#N)cc4)nccc23)ncn1
InChIKey: APHYPLAMZNZIQK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 458.53, ALogP 5.8, HBA 8, HBD 3, PSA 111.44, QED 0.29
Compound (SMILES): C#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIKey: AAAXBDFZRXKRPL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 457.54, ALogP 5.91, HBA 7, HBD 3, PSA 87.65, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cnccn2)cc1
InChIKey: HZKMQOSQJCPWQD-YBFXNURJSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 297.36, ALogP 2.09, HBA 5, HBD 1, PSA 70.48, QED 0.65
Compound (SMILES): O=c1c2c3c(sc2nc2n1CCCCC2)CCCC3
InChIKey: NNKREBHGPQQYOG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 274.39, ALogP 3.06, HBA 4, HBD 0, PSA 34.89, QED 0.74
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1
InChIKey: PPLVDBKGJPKXLH-HSZRJFAPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.54, ALogP 4.21, HBA 4, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: BKMZXLKUUMOTKA-XMMPIXPASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 446.55, ALogP 4.08, HBA 5, HBD 3, PSA 102.58, QED 0.41
Compound (SMILES): COc1ccc(/C=N/OCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: JEXHQZPMUKFOIV-SSDVNMTOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D expressed in Sf9 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.48, ALogP 3, HBA 6, HBD 0, PSA 69.59, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(C(=O)NCCc2ccc(-c3ccccc3)cc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IEOKCLLMHXVIJQ-GBGBWPTHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in mouse vas deferens assessed as effect on muscle contraction
Measurement: IC50 = 3.42 nM (pChEMBL 8.470000267028809)
Descriptors: MW 842.01, ALogP 5.69, HBA 6, HBD 5, PSA 170.93, QED 0.08
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cnc2ccccc2c1
InChIKey: IHNOYALGNIQKKQ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.26, ALogP 3.81, HBA 4, HBD 1, PSA 68.29, QED 0.73
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: QBLVXTMPLLWZDE-OALUTQOASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 by displacement of [3H]- DPDPE
Measurement: Ki = 0.022 nM (pChEMBL 10.65999984741211)
Descriptors: MW 368.43, ALogP 1.92, HBA 4, HBD 3, PSA 103.86, QED 0.76
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1
InChIKey: ZUAHEBJNJCXRDA-UUILKARUSA-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 = 5977 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.21, ALogP 0.43, HBA 6, HBD 3, PSA 141.45, QED 0.42
Compound (SMILES): COc1ccc(C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: OLSQAIQMPKVMBE-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1ccc(/C=N/OCC(O)CN2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: QBFMCJASXXCKML-FOKLQQMPSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D1 expressed in baculovirus system by radiometric assay
Measurement: Ki = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.52, ALogP 2.84, HBA 7, HBD 1, PSA 72.75, QED 0.5
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4ccc(F)c(Br)c4)[C@@H](C)C3)c12
InChIKey: JQXGSDPBFXEDBN-LBPRGKRZSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.31, ALogP 3.91, HBA 4, HBD 2, PSA 77.15, QED 0.62
Compound (SMILES): C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): Cc1cc(-c2ccc(-c3cccc(O)c3)s2)ccc1O
InChIKey: ICDRVGLMFQWTDX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human hepatic CYP2C19
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3c[nH]cn3)CC1)c1cccn12
InChIKey: BRNJLENJYHXKEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cccc2nc(N3CCN(Cc4c[nH]cn4)CC3)c3cccn3c12
InChIKey: UXCYHZPVNXGIRJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX821002 from adrenergic alpha2 receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 346.44, ALogP 2.84, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): Cc1cc(-c2csc(-c3cccc(O)c3)c2)ccc1O
InChIKey: STFVOGWUKNAWOF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human hepatic CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1
InChIKey: WUTVMXLIGHTZJC-OAQYLSRUSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of PDK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.36, ALogP 5.43, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): Oc1cccc(-c2ccc(-c3ccc(O)c(F)c3)s2)c1
InChIKey: NRSWHXCLBQLBRC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human hepatic CYP2D6
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 286.33, ALogP 4.63, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Fc1ccc2c(c1)nc(N1CCN(Cc3ncc[nH]3)CC1)c1cccn12
InChIKey: GLAKGIIOQOOKAC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22909
Assay: Displacement of [3H]RX821002 from adrenergic alpha2 receptor in rat cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.67, HBA 5, HBD 1, PSA 52.46, QED 0.62
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-RGDJUOJXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: KEPSAHFFASUILI-HTOAHKCRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 411.39, ALogP -1.64, HBA 11, HBD 1, PSA 174.59, QED 0.39
Compound (SMILES): COC(=O)[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: CYLSCOJEVMRAAT-OBBGECFZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 397.36, ALogP -2.03, HBA 11, HBD 1, PSA 174.59, QED 0.4
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-NDMRNNIMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: PRBMNHXZLHBQIF-SVRUBWSYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human cloned CA12 catalytic domain by stopped flow CO2 hydration assay
Measurement: Ki = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 699.64, ALogP -2.11, HBA 19, HBD 1, PSA 271.95, QED 0.17
Compound (SMILES): Cc1c[nH]c2ncnc(N3CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)[C@@H](C)C3)c12
InChIKey: MVPARBNSRQJBEM-HNNXBMFYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 437.5, ALogP 3.07, HBA 6, HBD 2, PSA 106.69, QED 0.65