lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(N)sc(-c2ccccc2)c1C
InChIKey: FXPVOLWQNNGFHA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 261.35, ALogP 3.48, HBA 4, HBD 1, PSA 52.32, QED 0.86
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: VRGIEBZERGTIMZ-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 312.78, ALogP 2.93, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SVOUJIKMNRIVIS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.81, ALogP 3.24, HBA 4, HBD 1, PSA 68.29, QED 0.92
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: Neuromedin-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30098
Assay: Antagonist activity at wild type guinea pig NK3 receptor A1142.58T mutant expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 29.51 nM (pChEMBL 7.53000020980835)
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), Homo sapiens
UniProt: P29371
Assay: Agonist activity at human 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): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SXLOXVGSMMFQBV-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 312.78, ALogP 2.85, HBA 4, HBD 1, PSA 68.29, QED 0.94
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 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.39, ALogP 3.05, HBA 5, HBD 1, PSA 77.52, QED 0.77
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cccnc2)c1
InChIKey: VORBWNVMSMVSMS-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 294.33, ALogP 1.9, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: DPLLLUXBJYFAKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 266.39, ALogP 2.98, HBA 4, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Cl
InChIKey: OTFKFIWLDAHEKF-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 328.78, ALogP 2.55, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cccnc1
InChIKey: RQSBJKFFDPIXKJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP transfected in african green monkey COS1 cells by colorimetric assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
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: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Br
InChIKey: PQFJADGTMJOMLH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 373.23, ALogP 2.66, HBA 5, HBD 1, PSA 77.52, QED 0.87
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-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 = 181.6 nM (pChEMBL 6.739999771118164)
Descriptors: MW 602.5, ALogP 6.54, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: LRJXQAWFNQBGLZ-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 578.61, ALogP 4.03, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: GFGMISOSPOPSHN-NOCYUORASA-N
Target: Death-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53355
Assay: Inhibition of DAPK1
Measurement: IC50 < 1000 nM (pChEMBL 6)
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), Mus musculus
UniProt: Q9CYK2
Assay: Inhibition of mouse glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
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 NAMPT in human SH-SY5Y cells assessed as NAD depletion incubated for 16 hrs
Measurement: IC50 = 0.0301 nM (pChEMBL 10.520000457763672)
Descriptors: MW 391.52, ALogP 3.93, HBA 3, HBD 1, PSA 62.3, QED 0.55
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)cc4)CC3)ccc2[nH]1
InChIKey: WTIUQHNBWSFVMR-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): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccncc3)CC4)cccc2O1
InChIKey: IRHNBISUJFEBRF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 419.57, ALogP 4.31, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): CC(C)(C)C1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: FURLYCMNDIFIIK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 476.67, ALogP 4.92, HBA 5, HBD 1, PSA 71.69, QED 0.68
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1
InChIKey: AWAQTFZDZQIWSM-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 437.54, ALogP 3.94, HBA 6, HBD 1, PSA 67.03, QED 0.4
Compound (SMILES): C=C(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: DHSWMQRDIKTONS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 419.57, ALogP 4.55, HBA 4, HBD 0, PSA 45.67, QED 0.64
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3ccccc3OC(F)(F)C(F)F)CC2)CC1
InChIKey: ZQYTURKIACTXPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 465.49, ALogP 4.84, HBA 4, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): COc1ccccc1Oc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccc[nH]c1=O)CC2
InChIKey: AQTZHUHBIRXOHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.6, ALogP 4.69, HBA 5, HBD 1, PSA 74.87, QED 0.55
Compound (SMILES): CC1(C)CCc2cc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)ccc2O1
InChIKey: NQHYTSQZQHHSNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 448.61, ALogP 4.29, HBA 5, HBD 1, PSA 71.69, QED 0.76
Compound (SMILES): CCCC1(CC)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: KXLSNWXEEUBBQQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 476.67, ALogP 5.07, HBA 5, HBD 1, PSA 71.69, QED 0.63
Compound (SMILES): CC1(C)Oc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2C1(F)F
InChIKey: BWHTVWPCTVOLNL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 470.56, ALogP 4.45, HBA 5, HBD 1, PSA 71.69, QED 0.72
Compound (SMILES): CC1Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccncc3)CC4)c2O1
InChIKey: JQIOFPJNEBMYKB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 405.54, ALogP 3.92, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)c2O1
InChIKey: CVDJZICOCOGFGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIKey: MHVYZKYAQKAVQU-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 = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 465.55, ALogP 3.66, HBA 7, HBD 1, PSA 76.26, QED 0.38
Compound (SMILES): CC1(C)Oc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIKey: CSPRWLXCNMAWKC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 436.56, ALogP 3.69, HBA 6, HBD 1, PSA 80.92, QED 0.79
Compound (SMILES): CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncn1)CC2
InChIKey: XHYHAGAWIQDXFU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 422.57, ALogP 4.03, HBA 5, HBD 0, PSA 58.56, QED 0.7
Compound (SMILES): CC1(C)Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ncccc3N)CC4)c2O1
InChIKey: QYNQDAFXODBCAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccc4Cl)CC3)ccc2[nH]1
InChIKey: SMSZLRCQJFZZDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from 5HT2C in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CC(C)COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
InChIKey: GLKFHODDQQHCAX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.59, ALogP 4.63, HBA 4, HBD 0, PSA 45.67, QED 0.68
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)cccc2O1
InChIKey: RWGFKKGYHOTXRZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1
InChIKey: WIGFMKMFRGRSDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): O=C1Nc2ccccc2-c2ccnc3[nH]cc(c23)C1c1ccc(O)cc1
InChIKey: LGIBDQRYOFBMTC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 341.37, ALogP 4.02, HBA 3, HBD 3, PSA 78.01, QED 0.49
Compound (SMILES): CO[C@H](C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: IEIHXPJWOSDLBU-VWMOWEEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human brain BACE1 expressed in Escherichia coli BL21(DE) by TRF assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 851.97, ALogP 4.25, HBA 9, HBD 5, PSA 192.47, QED 0.09
Compound (SMILES): O=C(O)c1ccccc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: PHQOBFYGHBBCBV-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibition of human DNA polymerase alpha
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: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): Cc1ccc(Nc2nc(-c3ccncc3)cs2)cc1
InChIKey: VRFSLJKVKQITMD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Oc1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: GLAADHPXEHHDBC-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.33, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.71
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 420.63, ALogP 5.11, HBA 3, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: XMIXAXLPZCFFCG-BQWNBIDXSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human GPBAR1 expressed in HEK293 cells assessed as increase in intracellular cAMP level after 30 mins by cAMP-Glo assay
Measurement: EC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 406.61, ALogP 4.72, HBA 3, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1
InChIKey: KATNUHQNJGNLPW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
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 TGR5 expressed in NCI-H716 cells assessed as cAMP level after 60 mins by FRET analysis
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 450.66, ALogP 4.33, HBA 4, HBD 4, PSA 97.99, QED 0.5
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)nc(F)nc21
InChIKey: MHFWPUAKMSPBGS-JHOKLZQASA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.27, ALogP 2.09, HBA 7, HBD 3, PSA 96.09, QED 0.39
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CCCC3)nc(Cl)nc21
InChIKey: XORVGALEABYZRT-AMGFRPDHSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 349.82, ALogP 1.75, HBA 7, HBD 3, PSA 96.09, QED 0.73
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(I)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: USWIYPRHODPZSP-SFUGEZHDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 520.33, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: GAYWHRPOIWFKIF-KZOVSVDNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.33, ALogP 1.77, HBA 8, HBD 4, PSA 125.19, QED 0.43
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: HCVSTBTWZKEPQM-DXTWCIHJSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 567.05, ALogP 0.33, HBA 10, HBD 6, PSA 180.31, QED 0.2
Compound (SMILES): CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCC(=O)NCCCCN)nc31)[C@H](O)[C@@H]2O
InChIKey: DIQKIIUQVZHRFM-SDSNXHIZSA-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 = 8.68 nM (pChEMBL 8.0600004196167)
Descriptors: MW 595.1, ALogP 1.11, HBA 10, HBD 6, PSA 180.31, QED 0.14
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), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human recombinant adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production treated 45 mins before forskolin challenge measured after 15 mins by radioimmunoassay relative to NECA
Measurement: IC50 = 1.09 nM (pChEMBL 8.960000038146973)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 371.83, ALogP 2, HBA 7, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: FKPGTHMEASTRAW-USNPWTNRSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 463.28, ALogP 1.96, HBA 7, HBD 3, PSA 96.09, QED 0.51
Compound (SMILES): Cc1cccc(N/C(=N\O)c2nonc2N)c1
InChIKey: AWLNUYVOVDYODL-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 233.23, ALogP 1.21, HBA 6, HBD 3, PSA 109.56, QED 0.31
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(Cl)cc1
InChIKey: FPZQYYXSOJSITC-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 207.62, ALogP 1.77, HBA 2, HBD 0, PSA 37.38, QED 0.66
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 CPM based HTS assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 495.7, ALogP 6.66, HBA 4, HBD 1, PSA 66.84, QED 0.2
Compound (SMILES): CC[C@@]12CCN(C[C@@H](O)c3ccccc3)C[C@@H]1Oc1ccc(O)cc12
InChIKey: IWQGUHXUWMPTNL-GIVPXCGWSA-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 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 339.44, 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-JBACZVJFSA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.44, ALogP 3.24, HBA 4, HBD 2, PSA 52.93, QED 0.9
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
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: 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 = 20 nM (pChEMBL 7.699999809265137)
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: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R2Y0
Assay: Inhibition of ABHD6 in mouse brain membrane
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): COC(=O)C(C)CCCCCCC(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IJADPUQVQVKFSF-YJKYBJRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 537.79, ALogP 7.24, HBA 5, HBD 0, PSA 55.84, QED 0.16
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)O
InChIKey: YRNGHDGAXGHHKC-UNPBUSPFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.81, ALogP 7.93, HBA 4, HBD 1, PSA 66.84, QED 0.16
Compound (SMILES): CC(C)(CCCCCCC(C)(C)C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)C(=O)OCc1ccccc1
InChIKey: PJTRSVXDCXQUPF-KVDSRRFTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 641.94, ALogP 9.59, HBA 5, HBD 0, PSA 55.84, QED 0.12
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 845.27, ALogP 12.31, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): CC(CCCCC(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: AYRGNSQKRNDAIP-CSLDADERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 789.16, ALogP 10.75, HBA 6, HBD 0, PSA 59.08, QED 0.11
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 775.09, ALogP 9.79, HBA 7, HBD 0, PSA 68.31, QED 0.08
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(OC(=O)C(C)CCCCCCC(C)C(=O)Oc6ccc7c(c6)[C@@]68CCCC[C@H]6C(C7)N(CC6CCC6)CC8)c4O[C@H]2CCC[C@H]3C1C5
InChIKey: FRVHDLURGWMQBI-QFWVTEBQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human kappa opioid receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 803.14, ALogP 10.28, HBA 7, HBD 0, PSA 68.31, QED 0.08
Compound (SMILES): Cc1cccc(N2C(=O)C=CC2=O)c1
InChIKey: PRZFFHNZHXGTRC-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 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 187.2, ALogP 1.42, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: KCFXNGDHQPMIAQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 187.2, ALogP 1.42, HBA 2, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O
InChIKey: PYVHLZLQVWXBDZ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 2266, 1721, 1379 ]
Measurement: Potency = 20575 nM (pChEMBL 4.690000057220459)
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), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO in P815 clone 12 cells by HPLC analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
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 N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 316.09, ALogP 1.8, HBA 6, HBD 3, PSA 109.56, QED 0.34
Compound (SMILES): N=C(Nc1cccc(Cl)c1)c1nonc1N
InChIKey: ARPQKQSPFIFUCC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 by magnetic circular dichroism spectroscopic analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.65, ALogP 1.74, HBA 5, HBD 3, PSA 100.82, QED 0.55
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(O)cc1
InChIKey: BLLFPKZTBLMEFG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.17, ALogP 0.82, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN(N=C=S)N=C=S)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: KAIURMDWXDWNLH-PQVJJDQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of beta-[3H]FNA from mu opioid receptor in guinea pig brain membrane
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 961.09, ALogP -0.31, HBA 16, HBD 10, PSA 317.78, QED 0.03
Compound (SMILES): Nc1nonc1/C(=N/O)NCc1ccccc1
InChIKey: RDNDSCCANZUONG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 233.23, ALogP 0.58, HBA 6, HBD 3, PSA 109.56, QED 0.31
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 N-terminal his-tagged human indoleamine 2,3-dioxygenase expressed in Escherichia coli assessed as N'-formylkynurenine formation by spectrophotometry
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 219.2, ALogP 0.9, HBA 6, HBD 3, PSA 109.56, QED 0.3
Compound (SMILES): COc1ccc(N2C(=O)C=CC2=O)cc1
InChIKey: XAHCEMQKWSQGLQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 203.2, ALogP 1.12, HBA 3, HBD 0, PSA 46.61, QED 0.68
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 CPM based HTS assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.47, ALogP 4.85, HBA 6, HBD 1, PSA 76.1, QED 0.43
Compound (SMILES): NC1=N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12
InChIKey: OPSMDCTXTURNQW-QHCPKHFHSA-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 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=NOCCN12
InChIKey: SCODXNNXABJQIY-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by FRET
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 471.41, ALogP 4, HBA 7, HBD 1, PSA 85.33, QED 0.46
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN12
InChIKey: KRRNBJQBFJHWFJ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.46, ALogP 3.29, HBA 7, HBD 1, PSA 85.33, QED 0.65
Compound (SMILES): NC1=NC(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN12
InChIKey: WDVQMWDSGDTYIB-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 443.48, ALogP 3.34, HBA 7, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): NC1=NC(c2ccccc2)(c2ccccc2)C2=NCCCN12
InChIKey: UFWSJOVQEPTPNE-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET
Measurement: IC50 = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 290.37, ALogP 2.36, HBA 4, HBD 1, PSA 53.98, QED 0.92
Compound (SMILES): NC1=NC(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN12
InChIKey: MVTVKWUNLOATLP-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 358.37, ALogP 3.38, HBA 4, HBD 1, PSA 53.98, QED 0.89
Compound (SMILES): COc1cccc(C2(c3ccccc3)N=C(N)N3CCCN=C32)c1
InChIKey: XIYBKNUQOILLJU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET
Measurement: IC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 320.4, ALogP 2.37, HBA 5, HBD 1, PSA 63.21, QED 0.94
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 BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
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 human BACE1 by FRET
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 380.5, ALogP 3.95, HBA 4, HBD 1, PSA 53.98, QED 0.74
Compound (SMILES): CCOc1ccc(C2(c3cccc(-c4cccnc4F)c3)N=C(N)N3CCCN=C32)cc1OCC
InChIKey: TWIURROXDBTAGU-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 473.55, ALogP 4.36, HBA 7, HBD 1, PSA 85.33, QED 0.52
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 BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 455.42, ALogP 4.07, HBA 6, HBD 1, PSA 76.1, QED 0.48
Compound (SMILES): CCCN1CC[C@@H]2c3c(cccc3OC)CC[C@@H]21
InChIKey: HPUKPOAWHHZLIX-KBPBESRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 245.37, ALogP 3.21, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): COc1ccc(Cc2cccc(C3(c4ccccc4)N=C(N)N4CCCN=C43)c2)cc1
InChIKey: ORUROHUFAQTTIX-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
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 BACE1 expressed in CHO cells co-expressing human wild type APP protein by ELISA
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 415.47, ALogP 3.57, HBA 6, HBD 1, PSA 76.1, QED 0.66