lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccc(C(=O)O)c(O)c1
InChIKey: XMCMXKHHENQFKE-ZROIWOOFSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 14260 nM (pChEMBL 4.849999904632568)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.48
Compound (SMILES): CN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-LHRDSYOJSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 869.62 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): COc1ccc(N2CCN(c3oc(COc4ccccc4Cl)nc3C#N)CC2)cc1
InChIKey: UXCJRWKSACWOHQ-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: Cycloheximide Counterscreen for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2320, 2315 ]
Measurement: Potency = 22492.1 nM (pChEMBL 4.650000095367432)
Descriptors: MW 424.89, ALogP 4.11, HBA 7, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1
InChIKey: AKSLAHQXECQZQB-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by spectrometric analysis
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 350.4, ALogP 4.3, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1
InChIKey: AKSLAHQXECQZQB-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human HSP60 expressed in Escherichia coli Rosetta 2(DE3)/human HSP10 expressed in Escherichia coli Rosetta 2(DE3) pLysS cells assessed as reduction in HSP60/HSP10-mediated denatured pig heart mitochondrial MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 4.3, HBA 4, HBD 1, PSA 72.2, QED 0.6
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1
InChIKey: UZAAGXXNSDUWGE-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIKey: BGLRXOLRLKQLGH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 597.53, ALogP 2.45, HBA 10, HBD 5, PSA 133.41, QED 0.14
Compound (SMILES): CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(OCC(O)CNC(CO)(CO)CO)cc12
InChIKey: BGLRXOLRLKQLGH-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 17870 nM (pChEMBL 4.75)
Descriptors: MW 597.53, ALogP 2.45, HBA 10, HBD 5, PSA 133.41, QED 0.14
Compound (SMILES): CN1CCS/C1=C/C=C1\SC(=S)N(CC(=O)O)C1=O
InChIKey: AMSAICQWZZDCEM-LHRDSYOJSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 869.62 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.43, ALogP 1.34, HBA 6, HBD 1, PSA 60.85, QED 0.62
Compound (SMILES): O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1c1cccc(O)c1
InChIKey: UZAAGXXNSDUWGE-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 372.42, ALogP 4.34, HBA 4, HBD 1, PSA 60.85, QED 0.68
Compound (SMILES): COc1ccc(C(=O)O/N=C(\N)c2ccccc2)cc1
InChIKey: BVOZEUPHOVPVDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 17234 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.29, ALogP 2.17, HBA 4, HBD 1, PSA 73.91, QED 0.4
Compound (SMILES): O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
InChIKey: VYKVZHXHVUVABA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P45379
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 3191 nM (pChEMBL 5.5)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12
InChIKey: VYKVZHXHVUVABA-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P19429
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for inhibitors of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493244, AID504337, AID504635]
Measurement: IC50 = 3191 nM (pChEMBL 5.5)
Descriptors: MW 278.17, ALogP 0.72, HBA 8, HBD 4, PSA 141.34, QED 0.35
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: ZDVURXSHLHGWLN-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(F)cc1)c1ccncc12
InChIKey: PCLRZKNIKYPDAG-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 318.31, ALogP 4.29, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1ccccc1-c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: SKUPJKXYVJOPDL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.34, ALogP 4.46, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1OC(F)(F)F)c1ccncc12
InChIKey: GYPBPSLGLFVSDE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 384.31, ALogP 5.05, HBA 4, HBD 1, PSA 72.31, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1F)c1ccncc12
InChIKey: NAJALUIUEHGCFO-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 318.31, ALogP 4.29, HBA 3, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ncncc12
InChIKey: ALAIPVZHEGKVLY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 335.75, ALogP 4.2, HBA 4, HBD 1, PSA 75.97, QED 0.56
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1cccc(O)c1)c1ncncc12
InChIKey: VVZPGWDSJQFRRX-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 317.3, ALogP 3.25, HBA 5, HBD 2, PSA 96.2, QED 0.55
Compound (SMILES): NC(=O)c1cccc(-c2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: WRIRTVYNDFTPPB-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 344.33, ALogP 2.64, HBA 5, HBD 2, PSA 119.06, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccccc1)c1nc(NC3CC3)ncc12
InChIKey: QMHQAKQXSBEHAC-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 356.39, ALogP 4.12, HBA 5, HBD 2, PSA 88, QED 0.53
Compound (SMILES): CCNc1ncc2c(n1)c(-c1ccc(Cl)cc1)nc1cc(C(=O)O)ccc12
InChIKey: SBPXCMXKIPTYLQ-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 378.82, ALogP 4.63, HBA 5, HBD 2, PSA 88, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccsc1)c1ccncc12
InChIKey: AFSNNEJIKHHNDD-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 306.35, ALogP 4.21, HBA 4, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): Cc1cscc1-c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: WUFWUWPVNPZILS-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 320.37, ALogP 4.52, HBA 4, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(-c1ccc(Cl)s1)c1ccncc12
InChIKey: XOKDMAFZEUXYFE-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 340.79, ALogP 4.86, HBA 4, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): COC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: GYHFZKPOSNXUSC-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.79, ALogP 4.89, HBA 4, HBD 0, PSA 52.08, QED 0.38
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: LOJQISPFNMBOGL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.78, ALogP 4.2, HBA 3, HBD 1, PSA 68.87, QED 0.56
Compound (SMILES): CONC(=O)c1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: MINAHFRFXCSCNY-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 363.8, ALogP 4.39, HBA 4, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): N#Cc1ccc2c(c1)nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: RGYUSOFVBUIIIT-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 315.76, ALogP 4.98, HBA 3, HBD 0, PSA 49.57, QED 0.47
Compound (SMILES): Clc1ccc(-c2nc3cc(-c4nnn[nH]4)ccc3c3cnccc23)cc1
InChIKey: ZBMKZEUYRJLXFA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 358.79, ALogP 4.28, HBA 5, HBD 1, PSA 80.24, QED 0.48
Compound (SMILES): O=C(O)c1ccc2nc(-c3ccc(Cl)cc3)c3ccncc3c2c1
InChIKey: XYVLVVCDORMLTL-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): O=C(O)c1cccc2c1nc(-c1ccc(Cl)cc1)c1ccncc12
InChIKey: PIYRCLWKQVPONG-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2025 nM (pChEMBL 5.690000057220459)
Descriptors: MW 334.76, ALogP 4.8, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): CN(c1cccc(Cl)c1)c1nc2cc(C(=O)O)ccc2c2cnccc12
InChIKey: AJHIBRVOSKJYNP-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 363.8, ALogP 4.9, HBA 4, HBD 1, PSA 66.32, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Oc1cccc(Cl)c1)c1ccncc12
InChIKey: PMIJZUTXMUIHNA-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 350.76, ALogP 4.93, HBA 4, HBD 1, PSA 72.31, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Sc1cccc(Cl)c1)c1ccncc12
InChIKey: GOLCMMMGBUKKTR-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.83, ALogP 5.29, HBA 4, HBD 1, PSA 63.08, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Cc1cccc(Cl)c1)c1ccncc12
InChIKey: RTRRWIJIXBUDIU-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of human recombinant CK2alpha/CK2beta using RRRDDDSDDD peptide as substrate by radiometric assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 348.79, ALogP 4.73, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCc2ccccc2)C(C)C)cc1
InChIKey: WUSUWVUFTPGOOY-QVXXBSHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 36300 nM (pChEMBL 4.440000057220459)
Descriptors: MW 728.89, ALogP 4.48, HBA 6, HBD 7, PSA 194.83, QED 0.1
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)NCCCCCCCCCCCCN)C(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: MMKSPSQSUXZTNI-PPMQBBOZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 808.08, ALogP 6.1, HBA 7, HBD 8, PSA 220.85, QED 0.05
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)OC(C)(C)C)c(CCC(=O)O)c2)cc1
InChIKey: FRCNNGAVYZKCMM-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 575.66, ALogP 5.87, HBA 6, HBD 4, PSA 143.06, QED 0.21
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)c2)cc1
InChIKey: JFTKUDHNGQQNJC-ISHCHTCFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 928.21, ALogP 8.38, HBA 8, HBD 8, PSA 216.09, QED 0.02
Compound (SMILES): Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)NCCCCCCCCCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIKey: FPXMVWWKLYVNLT-BMQPFVSWSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of alpha4beta1 integrin expressed in human CCRF-CEM cells assessed as cell adhesion to fibronectin after 1 hr by fluorimetry analysis
Measurement: IC50 = 97700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 707, ALogP 7.35, HBA 5, HBD 6, PSA 140.46, QED 0.06
Compound (SMILES): COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3OC)n2n1
InChIKey: WLTMYDRAYRGWMO-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human NPM-ALK phosphorylation using 4-MeUP substrate by cell based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 486.58, ALogP 3.82, HBA 8, HBD 2, PSA 107.01, QED 0.39
Compound (SMILES): O=C(Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ONWVHHIBVVQEBR-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: URRQYRIXDPZKEA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UKODJYHEQQLZAS-QZHFEQFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 582.04, ALogP 6.11, HBA 6, HBD 2, PSA 91.76, QED 0.33
Compound (SMILES): O=C(Cc1ccc(Nc2nc3c(Cl)cccc3s2)c(Cl)c1)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: ONWVHHIBVVQEBR-VJANTYMQSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 580.51, ALogP 6.49, HBA 6, HBD 2, PSA 91.76, QED 0.32
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3ccccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: URRQYRIXDPZKEA-WNHJNPCNSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 564.05, ALogP 5.97, HBA 6, HBD 2, PSA 91.76, QED 0.35
Compound (SMILES): O=C(Cc1cc(Cl)c(Nc2nc3cc(F)ccc3s2)cc1F)N1C[C@@H](F)C[C@H]1CO[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: UKODJYHEQQLZAS-QZHFEQFPSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Displacement of Eu-labeled VCAM-1 from human VLA alpha4 beta1 expressed in CHO-K1 cells after 60 mins by time-resolved fluorometric analysis in presence of 3% HSA
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 582.04, ALogP 6.11, HBA 6, HBD 2, PSA 91.76, QED 0.33
Compound (SMILES): C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: BADPXOSJBUEVTR-AERCQKQUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 348.51, ALogP 4.66, HBA 1, HBD 0, PSA 9.23, QED 0.72
Compound (SMILES): c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](OC2c4ccccc4CCc4ccccc42)C3)cc1
InChIKey: KEGNCHJKYCGHJN-UQWUFBTJSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 423.6, ALogP 6.13, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): C[N+]1(CCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](OC1c3ccccc3CCc3ccccc31)C2
InChIKey: PJSJQZZEIMTJHQ-UXXLAEJSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17787
Assay: Displacement of [3H]epibatidine from human nAChR alpha4beta2 receptor expressed in human HEK293T cells by scintillation counting
Measurement: Ki > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 438.64, ALogP 6.27, HBA 1, HBD 0, PSA 9.23, QED 0.43
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00526
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK3/N-terminal GST-tagged cyclin E expressed in baculovirus infected Sf21 insect cells using Histone H1 as substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIKey: VXBAJLGYBMTJCY-NSCUHMNNSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of recombinant human full length C-terminal His6-tagged CDK7/cyclin H/N-terminal GST-tagged MAT1 expressed in baculovirus infected Sf21 insect cells using cdk7 substrate peptide
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 372.47, ALogP 4.66, HBA 5, HBD 1, PSA 50.28, QED 0.58
Compound (SMILES): COc1ccc(-c2nc(N)nc(-c3cc(C)ccc3O)c2Cl)cc1
InChIKey: JKPCNFGIHMUCNW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1/PD-L1 incubated for 1 hr by HTRF assay
Measurement: IC50 = 2.44 nM (pChEMBL 8.609999656677246)
Descriptors: MW 341.8, ALogP 4.07, HBA 5, HBD 2, PSA 81.26, QED 0.75
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIKey: AAKOYCVQAYQRIG-JFLMPSFJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 11050 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.52, ALogP 4.01, HBA 5, HBD 2, PSA 116.14, QED 0.32
Compound (SMILES): O=C(O)c1ccc(/C=N/NC(=O)c2ccc(CN3c4cccc5cccc(c45)S3(=O)=O)cc2)cc1
InChIKey: AAKOYCVQAYQRIG-JFLMPSFJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 10930 nM (pChEMBL 4.960000038146973)
Descriptors: MW 485.52, ALogP 4.01, HBA 5, HBD 2, PSA 116.14, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc(O)c(O)c1)N/N=C/c1ccc(O)c(O)c1
InChIKey: BRHXDZBOSDPKDA-GDWCLCACSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 330.3, ALogP 1.18, HBA 7, HBD 6, PSA 146.77, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1O
InChIKey: SJETXPAPDOHMPR-YBFXNURJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 16340 nM (pChEMBL 4.789999961853027)
Descriptors: MW 351.32, ALogP 3.32, HBA 6, HBD 2, PSA 117.97, QED 0.42
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1O
InChIKey: SJETXPAPDOHMPR-YBFXNURJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 15880 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.32, ALogP 3.32, HBA 6, HBD 2, PSA 117.97, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Cl-]
InChIKey: NFCRBQADEGXVDL-UHFFFAOYSA-M
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 304.54, ALogP 6.46, HBA 0, HBD 0, PSA 3.88, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccncc1
InChIKey: FGPBIVINUBCOLK-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 399.04, ALogP 3.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccncc1
InChIKey: FGPBIVINUBCOLK-REZTVBANSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.04, ALogP 3.08, HBA 4, HBD 2, PSA 74.58, QED 0.62
Compound (SMILES): O=C(N[C@@H](Cc1cccc(OCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: KRNPACMXJWBKFZ-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): O=C(N[C@@H](Cc1cccc(OCCCCNc2ccccn2)c1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ZAMWQLRLHFTKPL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 502.4, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc2oc(CCNc3ccccn3)cc2c1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: BYQHRPBGTMGOIJ-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.37, ALogP 5.21, HBA 5, HBD 3, PSA 104.46, QED 0.29
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: AYXKDCNGRBXXLP-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 502.4, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIKey: RQGAXIDPYFPPMW-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 506.36, ALogP 4.62, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: FAEHBENUBLUAIB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 516.43, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: LHCLWEHLDOMAOL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.4, ALogP 5.03, HBA 4, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIKey: NWOOORGYRVRDTD-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCCc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c2)n1
InChIKey: DONYTUFIXISVKJ-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2csc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)c2)n1
InChIKey: YMYRFEUQHZOVAB-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 494.4, ALogP 4.54, HBA 6, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: UPRAJHBYWOGILD-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 487.39, ALogP 4.43, HBA 5, HBD 3, PSA 104.21, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)nc2)n1
InChIKey: PVQYTVXYFKKNTQ-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: LNRANMOOBUMBQZ-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.39, ALogP 4.43, HBA 5, HBD 3, PSA 104.21, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIKey: QQLUALUDFDCTAP-SFHVURJKSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human A375M cells assessed as inhibition of cell adhesion in presence of Mg2+ and MK-0429
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: HKOMVWLUPCUKGC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 502.4, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(C#CCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: MHKXMNCZAAKYLC-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 482.37, ALogP 4.67, HBA 4, HBD 3, PSA 91.32, QED 0.32
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CFUKCNIRQBDDDD-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.4, ALogP 5.25, HBA 4, HBD 3, PSA 91.32, QED 0.32
Compound (SMILES): CNc1cccc(COCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NBIFCEAIUJPYTM-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 488.37, ALogP 4.57, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XUISHROIRBHOIM-QFIPXVFZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 514.41, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(CCCc2ccc3c(n2)NCCC3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: CNPLKUGUUWSZIK-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 512.44, ALogP 5.35, HBA 4, HBD 3, PSA 91.32, QED 0.36
Compound (SMILES): O=C(Cc1ccc2c(n1)NCCC2)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: PQPGXHCKTBRKTN-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 527.41, ALogP 4.35, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(NCc1ccc2c(n1)NCCC2)c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: QKJVOACJWLIFLA-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 527.41, ALogP 4.1, HBA 5, HBD 4, PSA 120.42, QED 0.35
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: IFDCMTYFWOPBHL-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.38, ALogP 4.79, HBA 5, HBD 4, PSA 116.34, QED 0.23
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3s2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XGLXZTFJSOLCED-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 530.43, ALogP 5.52, HBA 6, HBD 3, PSA 100.55, QED 0.23
Compound (SMILES): NC(=O)NCCCOc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: XTNCVSRPUAXOII-INIZCTEOSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 454.31, ALogP 2.86, HBA 4, HBD 4, PSA 130.75, QED 0.41
Compound (SMILES): CN1CC(CCCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)C1
InChIKey: ZMKZFZRVGGPCLB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 465.38, ALogP 4.14, HBA 4, HBD 2, PSA 78.87, QED 0.52
Compound (SMILES): CN1CCNc2nc(CCOc3ccc(C[C@H](NC(=O)c4c(Cl)cccc4Cl)C(=O)O)cc3)ccc21
InChIKey: OEPVDEQVNNISKB-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 529.42, ALogP 4.3, HBA 6, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2ccc3c(n2)NCCO3)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: VFNZJTWWZVYTGA-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 516.38, ALogP 4.24, HBA 6, HBD 3, PSA 109.78, QED 0.39
Compound (SMILES): Nc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: OVSFRNHGVCEDQP-IBGZPJMESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 474.34, ALogP 4.02, HBA 5, HBD 3, PSA 114.54, QED 0.43
Compound (SMILES): CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: FKASXWSDVMDKSE-NRFANRHFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 502.4, ALogP 4.5, HBA 5, HBD 2, PSA 91.76, QED 0.42
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2cccc(NCC3CC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: JIYOXFLRVUFAQT-QHCPKHFHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 < 41 nM (pChEMBL 7.38700008392334)
Descriptors: MW 528.44, ALogP 5.26, HBA 5, HBD 3, PSA 100.55, QED 0.3
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCc2cccc(NC3CCCC3)n2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: XOZRHQVPPRGARQ-DEOSSOPVSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 542.46, ALogP 5.79, HBA 5, HBD 3, PSA 100.55, QED 0.28
Compound (SMILES): COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1
InChIKey: LSAHZFHCOBEICB-FQEVSTJZSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08648
Assay: Antagonist activity at integrin alpha5beta1 in human K562 cells assessed as inhibition of cell adhesion
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 425.53, ALogP 2.57, HBA 7, HBD 2, PSA 90.82, QED 0.63
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: AYXKDCNGRBXXLP-FQEVSTJZSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 502.4, ALogP 4.79, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2F)n1
InChIKey: RQGAXIDPYFPPMW-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.36, ALogP 4.62, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): CNc1cccc(CCOc2c(C)cc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIKey: FAEHBENUBLUAIB-NRFANRHFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 516.43, ALogP 5.09, HBA 5, HBD 3, PSA 100.55, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)s2)n1
InChIKey: NWOOORGYRVRDTD-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at integrin alphaVbeta3 in human A375M cells assessed as cell adhesion to fibrinogen in presence of Mg2+
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 492.43, ALogP 5.09, HBA 5, HBD 3, PSA 91.32, QED 0.37