lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: VRGIEBZERGTIMZ-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 = 540 nM (pChEMBL 6.269999980926514)
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: 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 = 691 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 expressed in HEK293 cells assessed as inhibition of [MePhe7]NKB-induced accumulation of [3H]inositol phosphate
Measurement: Kd = 23.99 nM (pChEMBL 7.619999885559082)
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: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity to human NK2 receptor
Measurement: Ki = 1597 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1272.52
Compound (SMILES): COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cccnc1
InChIKey: SXLOXVGSMMFQBV-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.78, ALogP 2.85, HBA 4, HBD 1, PSA 68.29, QED 0.94
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCCNC1
InChIKey: IZUJRRQQMYQCBU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 524.63, ALogP 4.11, HBA 9, HBD 3, PSA 117.29, QED 0.45
Compound (SMILES): COc1ccc(OC)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1
InChIKey: JZSPHTPWUXNQGB-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 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: 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 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 294.33, ALogP 1.9, HBA 5, HBD 1, PSA 77.52, QED 0.91
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCn1ccnc1
InChIKey: RWAFVRRIJKQZIU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER2 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 521.59, ALogP 4, HBA 10, HBD 2, PSA 123.08, QED 0.38
Compound (SMILES): CCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3
InChIKey: DPLLLUXBJYFAKR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.39, ALogP 2.98, HBA 4, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCCCC1
InChIKey: VDEFSHMEYOAABL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 538.66, ALogP 4.59, HBA 9, HBD 2, PSA 108.5, QED 0.46
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCC1CCCCN1
InChIKey: LXEFMJMGOVUZJS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 524.63, ALogP 4.25, HBA 9, HBD 3, PSA 117.29, QED 0.45
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCNCC1
InChIKey: OEIFFQPPBJFHDE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 539.64, ALogP 3.01, HBA 10, HBD 3, PSA 120.53, QED 0.42
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OC[C@@H]1COCCN1
InChIKey: MZXYVIPIHWTADU-LWAJAQLZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.6, ALogP 3.1, HBA 10, HBD 3, PSA 126.52, QED 0.45
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Cl
InChIKey: OTFKFIWLDAHEKF-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 = 1130 nM (pChEMBL 5.949999809265137)
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: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 282.3, ALogP 2.03, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1C
InChIKey: POIKSDXLSQAIPI-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 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 308.36, ALogP 2.21, HBA 5, HBD 1, PSA 77.52, QED 0.92
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1N
InChIKey: WIVNPGXPJBBZQH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.32, ALogP 3.17, HBA 4, HBD 1, PSA 52.32, QED 0.85
Compound (SMILES): CCC1=C2C(Nc3ccc4c(cnn4Cc4ccccc4)c3)=NC=NC2N=C1NC(=O)OCCN1CCOCC1
InChIKey: KEVRXXIPROHNSG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant HER1 expressed in Sf9 cells by liquid scintillation counting
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 540.63, ALogP 3.44, HBA 10, HBD 2, PSA 117.73, QED 0.47
Compound (SMILES): COc1cc(S(=O)(=O)Nc2cccnc2)c(OC)cc1Br
InChIKey: PQFJADGTMJOMLH-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 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: 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 = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 602.5, ALogP 6.54, HBA 3, HBD 0, PSA 43.86, QED 0.32
Compound (SMILES): NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: FQPKIJJOVFKDLD-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 475.49, ALogP 2.38, HBA 6, HBD 4, PSA 144.74, QED 0.29
Compound (SMILES): NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: MCOSCXHFRIEKOB-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 429 nM (pChEMBL 6.369999885559082)
Descriptors: MW 461.46, ALogP 1.99, HBA 6, HBD 4, PSA 144.74, QED 0.31
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNC1=NCCCN1
InChIKey: ANGDPTFGRFDVLH-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 543.57, ALogP 1.97, HBA 8, HBD 5, PSA 155.14, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)C1=C(C(c3ccc(Br)cc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1C
InChIKey: YVBPVLXAHZCKBM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: Induction of p53-Ser15 phosphorylation in human HCT116 cells after 24 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 564.28, ALogP 6.7, HBA 5, HBD 0, PSA 43.18, QED 0.27
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)c1
InChIKey: MMTMLJZCVSAZFC-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: HUIVUZCGJQLTSS-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 608.64, ALogP 4.61, HBA 7, HBD 4, PSA 146.72, QED 0.19
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCN)c1
InChIKey: AIBKMZWFGWJRQW-LJAQVGFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 755.81, ALogP 3.6, HBA 11, HBD 5, PSA 200.43, QED 0.08
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNC1=NCCCN1
InChIKey: WVVNTARUPZRDCO-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 557.6, ALogP 2.36, HBA 8, HBD 5, PSA 155.14, QED 0.2
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccccn1
InChIKey: ZKGCNKVDPWEGNL-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 538.55, ALogP 3.54, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): Cc1cccc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2N)n1
InChIKey: IALCADUNFMACEG-QFIPXVFZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 566.6, ALogP 4.24, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): Cc1ccnc(NCCCCOc2ccc(C[C@H](NS(=O)(=O)c3cccc(C(F)(F)F)c3)C(=O)O)cc2NC(=O)COCCOCCOCCOCCOCCOCCN)c1
InChIKey: NXLUFIUFDMMQQF-DHUJRADRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 887.97, ALogP 3.65, HBA 14, HBD 5, PSA 228.12, QED 0.06
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1cc(C)ccn1
InChIKey: OMISPTOHCAHRQR-PMERELPUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 770.82, ALogP 4.29, HBA 11, HBD 4, PSA 183.64, QED 0.09
Compound (SMILES): N=C(N)NCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: LICKHERMNUKXHP-INIZCTEOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 503.5, ALogP 1.51, HBA 6, HBD 6, PSA 180.62, QED 0.12
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCNc1ccccn1
InChIKey: AEFPUSNNPXBSKD-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 552.58, ALogP 3.93, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): N=C(N)NCCCCOc1ccc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)cc1N
InChIKey: NENWIXCUUFUHIH-KRWDZBQOSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 517.53, ALogP 1.9, HBA 6, HBD 6, PSA 180.62, QED 0.11
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 140.6 nM (pChEMBL 6.849999904632568)
Descriptors: MW 578.61, ALogP 4.03, HBA 7, HBD 4, PSA 143.64, QED 0.2
Compound (SMILES): Brc1ccc([C@H]2C3=C(N=C4NC=NN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1
InChIKey: HNNGTASVWGJHBY-XZOQPEGZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 536.23, ALogP 6.02, HBA 5, HBD 1, PSA 49.22, QED 0.44
Compound (SMILES): Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCCc1ccc2c(n1)NCCC2
InChIKey: GFGRBKXJVOAPLF-DEOSSOPVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 592.64, ALogP 4.42, HBA 7, HBD 4, PSA 143.64, QED 0.18
Compound (SMILES): CC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: WGHOQSIOKMBZIJ-VWLOTQADSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 620.65, ALogP 4.4, HBA 7, HBD 4, PSA 146.72, QED 0.22
Compound (SMILES): NCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: MKIOVSFGHYIVDB-LJAQVGFWSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 782.84, ALogP 3.26, HBA 12, HBD 6, PSA 212.46, QED 0.08
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OSNKDBJRGIQKQV-DHUJRADRSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 915, ALogP 3.31, HBA 15, HBD 6, PSA 240.15, QED 0.05
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCNc1ccc2c(n1)NCCC2
InChIKey: OTGFOVKWHHNDHF-PMERELPUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human integrin alpha2b beta3 receptor by fibrinogen competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 797.85, ALogP 3.95, HBA 12, HBD 5, PSA 195.67, QED 0.08
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BQXRBRILGVDRAQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 356.42, ALogP 2.37, HBA 5, HBD 4, PSA 90.82, QED 0.6
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: NWQXBEWHTDRJIP-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)(Cc1ccc(OC(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: LSTBXVZQFKQYRO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 440.42, ALogP 3.27, HBA 6, HBD 4, PSA 100.05, QED 0.49
Compound (SMILES): CC(C)(Cc1ccc(C(=O)O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: COPPGCCJNUJUPY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 400.43, ALogP 2.07, HBA 6, HBD 5, PSA 128.12, QED 0.45
Compound (SMILES): Cc1cccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c1
InChIKey: QFAHPWBXTBJXGW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.45, ALogP 2.68, HBA 5, HBD 4, PSA 90.82, QED 0.59
Compound (SMILES): CC(C)(Cc1cccc(C(=O)O)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: UICJAHNVFDQTOS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.43, ALogP 2.07, HBA 6, HBD 5, PSA 128.12, QED 0.45
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCC2=O
InChIKey: XVSODNPIAYLLLF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 236.27, ALogP 2.69, HBA 3, HBD 0, PSA 45.79, QED 0.76
Compound (SMILES): CC(C)(Cc1ccccc1)NCC(O)c1ccc(O)c(CO)c1
InChIKey: VQEMFMLRSUWWRL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.41, ALogP 2.53, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CC/C2=N/O
InChIKey: QRUVBVHUNJLCPF-VKAVYKQESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 251.29, ALogP 2.69, HBA 4, HBD 1, PSA 61.31, QED 0.63
Compound (SMILES): Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
InChIKey: GNYGREHDOGDLAF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 329.44, ALogP 2.84, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c(CO)c2)cc1
InChIKey: INKVULNHJBATSM-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.47, ALogP 3.09, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CC1C/C(=N/O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: KILRDCUJPOLGKG-SDXDJHTJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 265.32, ALogP 3.25, HBA 4, HBD 1, PSA 61.31, QED 0.64
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c(CO)c1
InChIKey: DJEDYNVJZQDFIJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 1869 nM (pChEMBL 5.730000019073486)
Descriptors: MW 383.41, ALogP 3.55, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: DWGASVHSRMHZLO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.35, ALogP 4.78, HBA 3, HBD 3, PSA 58.28, QED 0.61
Compound (SMILES): O=C1OC(/C=C/c2ccccc2)=N/C1=C\c1cccnc1
InChIKey: GFGMISOSPOPSHN-NOCYUORASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
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): CCOC(=O)c1cc(-c2csc(-c3ccncc3)n2)c(=O)[nH]c1C
InChIKey: MUDAPTILNSVOOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human CDK5
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)C/C2=N/O
InChIKey: LMKPBKZHGVGOGJ-CYVLTUHYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 279.34, ALogP 3.42, HBA 4, HBD 1, PSA 61.31, QED 0.64
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)CCC2O
InChIKey: YJOXGGIBRYUHOB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 238.29, ALogP 2.54, HBA 3, HBD 1, PSA 48.95, QED 0.83
Compound (SMILES): CC1CC(O)c2ccc(-c3ccc(C#N)n3C)cc21
InChIKey: JQJZUJOSCOJKOM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 252.32, ALogP 3.1, HBA 3, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): CCc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: YGZMWTZAPLFLCO-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 4, PSA 90.82, QED 0.55
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIKey: NUVMTNRDBTVIOF-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.5, ALogP 3.49, HBA 5, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(C(C)(C)C)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: SKZDPAAFWZKONG-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 412.53, ALogP 3.66, HBA 5, HBD 4, PSA 90.82, QED 0.54
Compound (SMILES): CC(C)(Cc1ccc(-c2ccccc2)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: DUCGRYYHGISZDT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.52, ALogP 4.03, HBA 5, HBD 4, PSA 90.82, QED 0.42
Compound (SMILES): CC(C)c1ccc(CC(C)(C)NCC(O)c2cc(Cl)c(N)c(Cl)c2)cc1
InChIKey: WURWPCGAPCARMP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.37, ALogP 5.34, HBA 3, HBD 3, PSA 58.28, QED 0.55
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1cc(Cl)c(N)c(Cl)c1
InChIKey: HFMVPHZRVZPYOC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta 2 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.27, ALogP 4.5, HBA 3, HBD 3, PSA 58.28, QED 0.64
Compound (SMILES): CC(C)(Cc1cc(F)cc(F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: GPMLMUUTSBYUPA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 392.4, ALogP 2.65, HBA 5, HBD 4, PSA 90.82, QED 0.57
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIKey: YUOHCVOFNZXISQ-WSNNEZGNSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 437.49, ALogP 3.06, HBA 6, HBD 0, PSA 89.98, QED 0.44
Compound (SMILES): C#CCC1(O)CC(C)(C)c2cc(-c3ccc(C#N)n3C)ccc21
InChIKey: PCYYZGQWALZAIT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of progesterone receptor in human T47D cells assessed as progesteron-induced alkaline phosphatase activity
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 304.39, ALogP 3.46, HBA 3, HBD 1, PSA 48.95, QED 0.86
Compound (SMILES): CC(C)(Cc1ccc(C(F)(F)F)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: BTJQPZMNJXGLQQ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): COc1ccc(NC(=S)NCCCn2cncc2C)cc1OC
InChIKey: AYTMAWUKURFAAB-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human 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 = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 334.45, ALogP 2.59, HBA 5, HBD 2, PSA 60.34, QED 0.6
Compound (SMILES): CC(C)(Cc1ccc(O)cc1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: RTMYEPMSIONNFA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 372.42, ALogP 2.07, HBA 6, HBD 5, PSA 111.05, QED 0.5
Compound (SMILES): CC(C)(Cc1cccc(C(F)(F)F)c1)NCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIKey: XFHHEVKRJAUKQU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human adrenergic beta 1 expressed in CHO-K1 cells assessed as intracellular cAMP accumulation
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.42, ALogP 3.39, HBA 5, HBD 4, PSA 90.82, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCc1ccccc1
InChIKey: ZFGQYGXJRRNXGW-VLGQDORFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 451.52, ALogP 3.45, HBA 6, HBD 0, PSA 89.98, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(Cl)c4)CC3)ccc2[nH]1
InChIKey: QSFMQTFAVWMEGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: SXYIRMFQILZOAM-HVNFFKDJSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.38, ALogP 2.84, HBA 5, HBD 0, PSA 46.15, QED 0.7
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIKey: KPBNHDGDUADAGP-VAWYXSNFSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q99KQ4
Assay: Inhibition of recombinant mouse NAMPT expressed in bacteria assessed as reduction in NADH formation using [14C]NAM as substrate measured for 1 hr by coupled enzymatic assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.96, ALogP 4.59, HBA 5, HBD 1, PSA 57.8, QED 0.41
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc2[nH]1
InChIKey: ZUAAFSTXJYNFKL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 476.4, ALogP 5.24, HBA 5, HBD 1, PSA 57.8, QED 0.36
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.57, ALogP 4.31, HBA 4, HBD 0, PSA 45.67, QED 0.74
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIKey: KEOBPYSSOKMMOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8OH-DPAT from 5HT1A in Sprague-Dawley rat brain cortex by liquid scintillation counting
Measurement: Ki = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 475.51, ALogP 4.95, HBA 5, HBD 1, PSA 57.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)ccc2[nH]1
InChIKey: DMYRDNIPXHYLPR-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 452.51, ALogP 3.84, HBA 7, HBD 1, PSA 100.94, QED 0.23
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 476.67, ALogP 4.92, HBA 5, HBD 1, PSA 71.69, QED 0.68
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: YIGWEZGHVPDQGX-IRYJCKHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L63P, V82T, I84V mutant
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 695.65, ALogP 4.19, HBA 7, HBD 5, PSA 140.23, QED 0.18
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIKey: AWOPQBWUWCOWJO-UKVDXBKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L63P, V82T, I84V mutant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 693.85, ALogP 4.49, HBA 8, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2cccnc2)cc1)C(C)(C)C
InChIKey: DEWMMLXUMBSCSB-UKVDXBKXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease L63P, V82T, I84V mutant
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 693.85, ALogP 4.49, HBA 8, HBD 5, PSA 153.12, QED 0.13
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccc(OC)cc4)CC3)ccc2[nH]1
InChIKey: AWAQTFZDZQIWSM-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 = 50.4 nM (pChEMBL 7.300000190734863)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 2344.23 nM (pChEMBL 5.630000114440918)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 465.49, ALogP 4.84, HBA 4, HBD 0, PSA 45.67, QED 0.57
Compound (SMILES): O=C(c1ccncn1)N1CCC2(CCN(Cc3ccccc3Oc3ccccc3)CC2)CC1
InChIKey: XYXAYUQJAMPEPZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.56, ALogP 4.79, HBA 5, HBD 0, PSA 58.56, 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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
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)c3ccncn3)CC4)ccc2O1
InChIKey: NEHPVKVKVDQPOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 434.58, ALogP 4.1, HBA 5, HBD 0, PSA 58.56, QED 0.73
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 19498.45 nM (pChEMBL 4.710000038146973)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 3467.37 nM (pChEMBL 5.460000038146973)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 405.54, ALogP 3.92, HBA 4, HBD 0, PSA 45.67, QED 0.78
Compound (SMILES): O=C(c1ccncc1)N1CCC2(CCN(Cc3cccc4c3OCC4)CC2)CC1
InChIKey: IZCXWLUHLXSGCA-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 391.52, ALogP 3.53, HBA 4, HBD 0, PSA 45.67, QED 0.8
Compound (SMILES): CC1(C)C=Cc2cccc(CN3CCC4(CC3)CCN(C(=O)c3ccnc(N)c3)CC4)c2O1
InChIKey: QCIHJSOOSHZRET-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 446.6, ALogP 4.37, HBA 5, HBD 1, PSA 71.69, QED 0.76
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 43651.58 nM (pChEMBL 4.360000133514404)
Descriptors: MW 434.58, ALogP 3.9, HBA 5, HBD 1, PSA 71.69, QED 0.79
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2[nH]1
InChIKey: HBRVQQWIEHIRBL-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 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 408.5, ALogP 3.33, HBA 6, HBD 1, PSA 70.69, QED 0.46
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(C(=O)c4ccco4)CC3)ccc2[nH]1
InChIKey: NKSBRFAIXQTEOV-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 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 425.49, ALogP 3.16, HBA 6, HBD 1, PSA 88.01, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1
InChIKey: MHVYZKYAQKAVQU-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 = 43.6 nM (pChEMBL 7.360000133514404)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 16595.87 nM (pChEMBL 4.78000020980835)
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: Inhibition of wild type human ERG expressed in CHOK1 cells by whole-cell plate-based electrophysiology
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 422.57, ALogP 4.03, HBA 5, HBD 0, PSA 58.56, QED 0.7