lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H](O)[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: RIGTWZAGERHMSK-SLRVYWAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.52, ALogP 4.39, HBA 7, HBD 1, PSA 72.11, QED 0.6
Compound (SMILES): CCCO[C@@H]1CON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN2[C@H]1c1cc(F)cc(F)c1
InChIKey: FKGYIWCMEGSIMX-QKNCEOJESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 522.6, ALogP 5.83, HBA 7, HBD 0, PSA 61.11, QED 0.39
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC(C)CC3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CJJVEBPDCNORIO-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 496.53, ALogP 5.95, HBA 6, HBD 0, PSA 51.88, QED 0.42
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: SIUDNGCUICYLLX-VULPMGHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccccc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: DQOYEQSNDJFFKT-PXLXIMEGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 428.54, ALogP 5.14, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4ccc(F)cc4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: RCGSXNNEINRPEU-KGENOOAVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KITPIUFCIAUCKI-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)cc(Cl)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: GYAZOBIEKWKUTN-VXLYETTFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CCC(c4cc(F)c(F)c(F)c4)ON=C23)ccc1-n1cnc(C)c1
InChIKey: KASYJQGZUCQXQO-VCHYOVAHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: BXWJGRFAZAHTIZ-XOYGFPHKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cccc(F)c2)ccc1-n1cnc(C)c1
InChIKey: VOAVANGLSKPOPN-FJWZAKCXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(F)c2)ccc1-n1cnc(C)c1
InChIKey: PZZGJFDIBVUQCH-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: CKKKIXYHRVRAEH-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)cc2F)ccc1-n1cnc(C)c1
InChIKey: NHQULVGPUDQTSC-NOPGXUSGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.52, ALogP 5.42, HBA 6, HBD 0, PSA 51.88, QED 0.52
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)cc(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: CKRJBOFKEZOVOC-ALMVOQMYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(F)c(Cl)c2)ccc1-n1cnc(C)c1
InChIKey: NNQGRJJMPMNVJR-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2ccc(Cl)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: YYYVNYIGLZPZOD-GAISBVLPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 480.97, ALogP 5.94, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccccc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: IFGWJEDKGZEEME-LPYMAVHISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 428.54, ALogP 4.8, HBA 6, HBD 0, PSA 51.88, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3CC(c4ccc(F)cc4)CON=C23)ccc1-n1cnc(C)c1
InChIKey: NODMPVOFKZYCDL-CIAFOILYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.53, ALogP 4.94, HBA 6, HBD 0, PSA 51.88, QED 0.57
Compound (SMILES): COc1cc(/C=C2\CCCCN3C2=NOC[C@@H]3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: YRGMMCOPNXRHSC-QYAMMSNYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 446.53, ALogP 5.28, HBA 6, HBD 0, PSA 51.88, QED 0.55
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOCC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: DLYCRJBHFXFNNZ-HPBYZVIZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase (unknown origin) assessed as reduction of Abeta42 production
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 482.51, ALogP 5.56, HBA 6, HBD 0, PSA 51.88, QED 0.46
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of GST-tagged human CDK1/Cyclin B expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): CN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-CQSZACIVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): CN1CCCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): COc1cc(O)c(C2CCCCN2)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: NCKUKESTUWVGFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.99, HBA 5, HBD 2, PSA 71.7, QED 0.75
Compound (SMILES): CN1CCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): CN1CCC[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: YTRPTVLTUWVLKO-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 73.91, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCN3)c(O)cc(O)c12
InChIKey: QFAVABBJYSVONF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.35, ALogP 3.3, HBA 5, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CCCCCC(NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CCCCC[C@H](NC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: NUPCRABGLYUOME-HNNXBMFYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5/p25 using [gamma 33P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 367.45, ALogP 4.71, HBA 5, HBD 3, PSA 82.7, QED 0.53
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-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 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-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 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-QFIPXVFZSA-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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-QHCPKHFHSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1
InChIKey: PXLVREINRJDXEF-DEOSSOPVSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.54, ALogP 4.19, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIKey: TWZMXULIICKEJC-QFIPXVFZSA-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 447.54, ALogP 3.79, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIKey: CJYMQDSGVRJJGX-QHCPKHFHSA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 461.56, ALogP 4.1, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIKey: WORXKOOYMZPIGP-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(=O)O)cc2)n1
InChIKey: DEASIAFXABQVBE-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 459.95, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIKey: SXOHFYRRZAGKRM-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.48, ALogP 2.78, HBA 7, HBD 3, PSA 126.58, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIKey: CDROWTZQLMBXDQ-IVXJCAOYSA-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.56, ALogP 3.68, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIKey: XOCIVSKNARLKGI-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.56, ALogP 3.83, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: BDFHRUNNBXEXIG-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 474.34, ALogP 4.31, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ACAKBZZHDIANCL-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 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of GST-tagged human CDK2/Cyclin E expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): O=c1[nH]cnc2c1oc1ccc(Br)cc12
InChIKey: LCWIMYAVOHBYBI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.07, ALogP 2.43, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CC[C@@H](O)C2)nc2c1oc1ccc(Br)cc12
InChIKey: FRRLLRQAGKSVMU-SECBINFHSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.2, ALogP 2, HBA 5, HBD 2, PSA 82.36, QED 0.73
Compound (SMILES): CO[C@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: YANNSWWYRMATEM-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 378.23, ALogP 2.65, HBA 5, HBD 1, PSA 71.36, QED 0.76
Compound (SMILES): O=C(O)C1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: XQEZXMGUDOPHOF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 392.21, ALogP 2.34, HBA 5, HBD 2, PSA 99.43, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CNC2)nc2c1oc1ccc(Br)cc12
InChIKey: VYHCLYDDXNTHAU-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 320.15, ALogP 2.12, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c([C@H]2CCCN2)nc2c1oc1ccc(Br)cc12
InChIKey: IFSZNNCMCGMAHD-SECBINFHSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 1506 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.17, ALogP 2.86, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): O=c1[nH]c(C2CCCNC2)nc2c1oc1ccc(Br)cc12
InChIKey: XODCTWLLGVOGFI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c(C2CCNCC2)nc2c1oc1ccc(Br)cc12
InChIKey: GVUXAQWOKREQBF-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 348.2, ALogP 2.9, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): CC(N)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: LGRJHSGKEBRDHI-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.14, ALogP 2.45, HBA 4, HBD 2, PSA 84.91, QED 0.72
Compound (SMILES): CN1CCC[C@H]1c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: BNLHKRKGCKUVHA-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 348.2, ALogP 3.2, HBA 4, HBD 1, PSA 62.13, QED 0.73
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: CNVDRXITZNMNTP-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 350.17, ALogP 1.83, HBA 5, HBD 3, PSA 91.15, QED 0.62
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@H](F)CN2)nc2c1oc1ccc(Br)cc12
InChIKey: SCHVVSMHPGRYLE-CBAPKCEASA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 3618 nM (pChEMBL 5.440000057220459)
Descriptors: MW 352.16, ALogP 2.8, HBA 4, HBD 2, PSA 70.92, QED 0.71
Compound (SMILES): O=c1[nH]c([C@@H]2CCCN2)nc2c1oc1ccc(Cl)cc12
InChIKey: JJWLXRKVUJDJKG-VIFPVBQESA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 289.72, ALogP 2.75, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4CCCN4)nc3c2c1
InChIKey: PSJHTNRKPOXZIN-JTQLQIEISA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 285.3, ALogP 2.1, HBA 5, HBD 2, PSA 80.15, QED 0.75
Compound (SMILES): O=c1[nH]c([C@@H]2C[C@@H](F)CN2)nc2c1oc1ccc(Cl)cc12
InChIKey: ONHQPZWMSNCSPQ-APPZFPTMSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 307.71, ALogP 2.7, HBA 4, HBD 2, PSA 70.92, QED 0.72
Compound (SMILES): COc1ccc2oc3c(=O)[nH]c([C@@H]4C[C@@H](F)CN4)nc3c2c1
InChIKey: FZIXDSBXXBDCIU-XCBNKYQSSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P68400
Assay: Inhibition of human tertrameric CK2alphabeta holoenzyme using casein as substrate after 1 to 2 hrs by chemiluminescence assay in presence of 2 uM ATP
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 303.29, ALogP 2.05, HBA 5, HBD 2, PSA 80.15, QED 0.76
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-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 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-QFIPXVFZSA-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 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-QHCPKHFHSA-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 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C3CC3)C(=O)O)cc2)n1
InChIKey: PXLVREINRJDXEF-DEOSSOPVSA-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 477.54, ALogP 4.19, HBA 5, HBD 3, PSA 100.55, QED 0.38
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cccc3C)C(=O)O)cc2)n1
InChIKey: TWZMXULIICKEJC-QFIPXVFZSA-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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 447.54, ALogP 3.79, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)n1
InChIKey: CJYMQDSGVRJJGX-QHCPKHFHSA-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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 461.56, ALogP 4.1, HBA 5, HBD 3, PSA 100.55, QED 0.42
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: BPTWIXQUGNKCHT-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 in presence of human serum albumin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.37, ALogP 4.48, HBA 5, HBD 3, PSA 100.55, QED 0.39
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cncc3Cl)C(=O)O)cc2)n1
InChIKey: WORXKOOYMZPIGP-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 489.36, ALogP 3.87, HBA 6, HBD 3, PSA 113.44, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3sccc3Cl)C(=O)O)cc2)n1
InChIKey: DEASIAFXABQVBE-SFHVURJKSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.95, ALogP 3.89, HBA 6, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1
InChIKey: SXOHFYRRZAGKRM-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.48, ALogP 2.78, HBA 7, HBD 3, PSA 126.58, QED 0.44
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3CCCCC3C)C(=O)O)cc2)n1
InChIKey: CDROWTZQLMBXDQ-IVXJCAOYSA-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 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 439.56, ALogP 3.68, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)C3(C)CCCCC3)C(=O)O)cc2)n1
InChIKey: XOCIVSKNARLKGI-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 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 439.56, ALogP 3.83, HBA 5, HBD 3, PSA 100.55, QED 0.52
Compound (SMILES): O=C(N[C@@H](Cc1ccc(OCCCNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIKey: ACAKBZZHDIANCL-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.37, ALogP 4.7, HBA 5, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
InChIKey: YVXCDLCJCIDFHE-AFARHQOCSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of GST-tagged human CDK4/Cyclin D1 expressed in baculovirus infected Sf9 cells using retinoblastoma protein in presence of ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 456.59, ALogP 5.37, HBA 7, HBD 4, PSA 87.03, QED 0.29
Compound (SMILES): N[C@@H]1CCN(Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)C1
InChIKey: HNIDDGUBRPIXPG-SECBINFHSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 363.22, ALogP 1.96, HBA 5, HBD 2, PSA 88.15, QED 0.73
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2c1oc1ccc(Br)cc12
InChIKey: WSZGOCPQOSHGAF-UHFFFAOYSA-N
Target: Casein kinase II alpha'/ beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19784
Assay: Inhibition of N-terminal MBP-tagged human alpha2beta2 CK2 expressed in Escherichia coli using casein as substrate after 1 to 2 hrs by luciferasse-luciferin-coupled chemiluminescence assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 348.2, ALogP 3.03, HBA 4, HBD 1, PSA 62.13, QED 0.77
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)n1
InChIKey: LBMGZTODNZDURL-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.48, ALogP 3.17, HBA 5, HBD 3, PSA 100.55, QED 0.47
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)n1
InChIKey: WYPGVVZBOCXSCK-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 in presence of human serum albumin
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 453.93, ALogP 3.82, HBA 5, HBD 3, PSA 100.55, QED 0.43
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3Cl)C(=O)O)cc2)n1
InChIKey: QJPJMPQXWLLPPI-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 in presence of human serum albumin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)n1
InChIKey: NNGZKLHXGWZBQW-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 in presence of human serum albumin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 471.92, ALogP 3.96, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3OC)C(=O)O)cc2)n1
InChIKey: JVAQDGLFINTCRG-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 in presence of human serum albumin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.5, ALogP 3.32, HBA 6, HBD 3, PSA 109.78, QED 0.4
Compound (SMILES): CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3ccc(F)cc3C)C(=O)O)cc2)n1
InChIKey: MAQNBVXADCFFPW-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 in presence of human serum albumin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 451.5, ALogP 3.62, HBA 5, HBD 3, PSA 100.55, QED 0.44
Compound (SMILES): CCc1cc(F)ccc1C(=O)N[C@@H](Cc1ccc(OCCc2cccc(NC)n2)cc1)C(=O)O
InChIKey: FEOYKJVLQOYKSD-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 in presence of human serum albumin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.53, ALogP 3.87, HBA 5, HBD 3, PSA 100.55, QED 0.4