lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: QYPZKGAQRCJRQN-WDYKYHLQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1284.43
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)C(C)C
InChIKey: NEPHUDYRMYLGFC-DBXJSOEISA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1326.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C
InChIKey: UOESAZIFUQNOCK-WDYKYHLQSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Apparent inhibition of human recombinant BACE2 using Mca-SEVNLDAEFK-DNP substrate assessed as substrate hydrolysis after 1 hr by HPLC-FLU analysis
Measurement: Ki = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 1285.41
Compound (SMILES): Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: NCSHZXNGQYSKLR-UNOMPAQXSA-N
Target: TCF4-CTNNB1 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: P15884
Assay: Inhibition of beta-Catenin/TCF4 (unknown origin) protein-protein interaction assessed as inhibition constant
Measurement: Ki = 53510 nM (pChEMBL 4.269999980926514)
Descriptors: MW 375.45, ALogP 4.73, HBA 5, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): O=C(O)c1cc2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)nc2cc1O
InChIKey: RLCKAPCULBQPBG-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 430.37, ALogP 3.83, HBA 8, HBD 2, PSA 120.23, QED 0.5
Compound (SMILES): Nc1nonc1C(=O)N/N=C1/c2ccccc2-c2nc3nonc3nc21
InChIKey: KLSWJENGNAPRTN-LSCVHKIXSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 349.27, ALogP 0.14, HBA 11, HBD 2, PSA 171.1, QED 0.42
Compound (SMILES): Nc1nonc1NC(=O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: GDVHPNKSEYEMPJ-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 351.29, ALogP 0.72, HBA 11, HBD 2, PSA 163.67, QED 0.47
Compound (SMILES): O=C(O)Cn1c2ccccc2c2nc3nonc3nc21
InChIKey: ZOLKZPOGIRAFRH-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 269.22, ALogP 1.21, HBA 7, HBD 1, PSA 106.93, QED 0.58
Compound (SMILES): COC(=O)CCn1c2ccccc2c2nc3nonc3nc21
InChIKey: KBHHBLXIQCTLGG-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.27, ALogP 1.68, HBA 8, HBD 0, PSA 95.93, QED 0.53
Compound (SMILES): O=C(O)CCn1c2ccccc2c2nc3nonc3nc21
InChIKey: MCXYACOVFNQTGW-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 283.25, ALogP 1.6, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: TXSFQHHRYLAEMB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 288.4, ALogP 2.25, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)cc1
InChIKey: LIENDGUHQUTLMD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 302.42, ALogP 2.52, HBA 4, HBD 2, PSA 53.18, QED 0.79
Compound (SMILES): CC(C)Cc1ccc(-c2[nH]ncc2CN(C)CCN)cc1
InChIKey: KJHBJSSYYMWKLQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 286.42, ALogP 2.67, HBA 3, HBD 2, PSA 57.94, QED 0.82
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(Oc2ccccc2)cc1
InChIKey: QVFVESAOLFEXQX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 67.17, QED 0.7
Compound (SMILES): CC(C)Oc1ccc(-c2[nH]ncc2CN(C)CCN)cc1Cl
InChIKey: BOGKHDNBFDMRMG-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 322.84, ALogP 2.91, HBA 4, HBD 2, PSA 67.17, QED 0.82
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: PMGPJYJFQITHHT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.87, ALogP 3.17, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): CNCCN(C)Cc1cnn(C)c1-c1ccc(OC(C)C)c(Cl)c1
InChIKey: QCPRDFJGTLMBCJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 350.89, ALogP 3.18, HBA 5, HBD 1, PSA 42.32, QED 0.79
Compound (SMILES): CCC(CO)Oc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: HHJFNFLLPHTDTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 332.45, ALogP 1.88, HBA 5, HBD 3, PSA 73.41, QED 0.62
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1ccc(OC(CO)C(C)C)cc1
InChIKey: MDBHVKTYIGBDLO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 346.48, ALogP 2.12, HBA 5, HBD 3, PSA 73.41, QED 0.61
Compound (SMILES): CC(C)Oc1c(Cl)cc(-c2c[nH]nc2CN(C)CCN)cc1C(F)(F)F
InChIKey: YOCSLRCPVKLWMS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 390.84, ALogP 3.93, HBA 4, HBD 2, PSA 67.17, QED 0.75
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCc2ccccc2)cc(C(F)(F)F)c1
InChIKey: CNSBKLBZNFFFRD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.49, ALogP 4.37, HBA 4, HBD 2, PSA 53.18, QED 0.5
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OCCC2CCCCC2)cc(C(F)(F)F)c1
InChIKey: GJDVMSRIXJKBKJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 438.54, ALogP 5.1, HBA 4, HBD 2, PSA 53.18, QED 0.54
Compound (SMILES): CNCCN(C)Cc1cn[nH]c1-c1cc(OC(CO)CC(C)C)cc(C(F)(F)F)c1
InChIKey: FYZDIUPNFFHKJM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 428.5, ALogP 3.53, HBA 5, HBD 3, PSA 73.41, QED 0.51
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(O[C@H]2C[C@H](OCCC3CCOCC3)C2)cc1
InChIKey: QMDKVNSQXPVCRD-RQNOJGIXSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.6, ALogP 3.47, HBA 6, HBD 2, PSA 71.64, QED 0.52
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(OCCCN2CCOCC2)cc1
InChIKey: CJZMDZQZJNDMPE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 373.5, ALogP 1.57, HBA 6, HBD 2, PSA 79.64, QED 0.62
Compound (SMILES): CN(CCN)Cc1c[nH]nc1-c1ccc(N2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: ORUDTJGTLCZELU-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.57, ALogP 2.36, HBA 5, HBD 2, PSA 81.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1c[nH]nc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: UOYRGGRFVPHLEJ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2cccc(C(=O)N(C)C)c2)cc1
InChIKey: KWRBLASCKRNYTH-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of FLAG and hexa-histidine tagged full-length human PRMT6 expressed in HEK293F cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.52, ALogP 3.22, HBA 5, HBD 2, PSA 73.49, QED 0.57
Compound (SMILES): COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: UXRKAFKRTDVSDX-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.3, ALogP 2.57, HBA 6, HBD 3, PSA 113.18, QED 0.5
Compound (SMILES): O=C(O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: INRFCWJEFIPMRA-LURJTMIESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Binding affinity to Escherichia coli DNA gyrase subunit B N-terminal 24 kDa domain by SPR assay
Measurement: Kd = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 417.27, ALogP 2.48, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): O=C(O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2
InChIKey: POTUKOMZFDWDHQ-ZETCQYMHSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pNO1 plasmid and biotinylated oligonucelotide incubated for 30 mins by fluorescence based DNA super-coiling assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 431.3, ALogP 2.87, HBA 5, HBD 4, PSA 124.18, QED 0.56
Compound (SMILES): CCn1ncc2c(C)cc(-c3ccc([C@@]4(C)CCNC4=O)c(=O)[nH]3)cc21
InChIKey: JQMSNOYFFJVKQT-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 350.42, ALogP 2.5, HBA 4, HBD 2, PSA 79.78, QED 0.76
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)CCC(=O)O)c1
InChIKey: KQXHFWCIGXJMAQ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of recombinant N-terminal His-tagged human iNOS expressed in Escherichia coli using L-arginine as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC-fluorimetric analysis
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 277.32, ALogP 1.25, HBA 3, HBD 4, PSA 102.28, QED 0.44
Compound (SMILES): CC(=N)NCc1cccc(CNC(=O)c2ccc(C(=O)O)cc2)c1
InChIKey: WCKTYCLDQCBZJZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 90800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 325.37, ALogP 2.4, HBA 3, HBD 4, PSA 102.28, QED 0.48
Compound (SMILES): CC(=N)NCc1cccc(CNCc2ccccc2[N+](=O)[O-])c1
InChIKey: CCMGVZXGSYGWFS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.37, ALogP 2.97, HBA 4, HBD 3, PSA 91.05, QED 0.32
Compound (SMILES): CC(=N)NCc1cccc(CN(Cc2ccc([N+](=O)[O-])cc2)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: AUEPGFAHZYOVPF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS using [3H]L-arginine substrate assessed as formation of [3H]L-citruline by liquid scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 447.5, ALogP 4.79, HBA 6, HBD 2, PSA 125.4, QED 0.2
Compound (SMILES): CN[C@H]1CCN(c2ccc(N3Cc4cn(-c5ccc(Cl)cc5)nc4C3=O)cn2)C1
InChIKey: RMCVXAFEIKMTFA-INIZCTEOSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-stimulated Ca2+ influx preincubated for 120 mins followed by MCH challenge by FLIPR assay
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 408.89, ALogP 2.88, HBA 6, HBD 1, PSA 66.29, QED 0.72
Compound (SMILES): COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(C)(C)O
InChIKey: GRPZZKMUWKOODM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in HEK293 cells assessed as inhibition of MCH-induced Ca2+ influx for 120 mins by FLIPR assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.95, ALogP 4.93, HBA 7, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): O=C(O)CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: IMVAHFIQCOJFIE-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 297.27, ALogP 1.99, HBA 7, HBD 1, PSA 106.93, QED 0.61
Compound (SMILES): N#CCCn1c2ccccc2c2nc3nonc3nc21
InChIKey: UVBNNFCTKPRMBR-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 264.25, ALogP 2.03, HBA 7, HBD 0, PSA 93.42, QED 0.55
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCc1nn[nH]n1
InChIKey: GQIVONMEFNDYFD-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 307.28, ALogP 0.88, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): c1ccc2c(c1)c1nc3nonc3nc1n2CCCc1nn[nH]n1
InChIKey: CAPHWJMWBJQIEN-UHFFFAOYSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Inhibition of N-terminally His6-tagged human beta-catenin (residues 138-686)/C-terminally biotinylated human Tcf4 (residues 7-51) interaction after 45 mins by AlphaScreen competitive inhibition assay
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 321.3, ALogP 1.27, HBA 9, HBD 1, PSA 124.09, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: FYEWVKCORNQLFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: VBMFXGFCLWKXEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: RBGDHOWBGHJPIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: ZZGGDCGLTJQHTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): CCCOc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: UEKYUVIQMYQIRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 457.53, ALogP 4.35, HBA 4, HBD 2, PSA 97.65, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1
InChIKey: DZUSPKFBRQRYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIKey: DGRFIHYNHHVHTN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 495.41, ALogP 5.17, HBA 3, HBD 2, PSA 82.43, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c3c2)c1
InChIKey: YVYPLXQTNBRTDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: UYZNAHKDOOCZJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 413.48, ALogP 3.48, HBA 3, HBD 2, PSA 88.42, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: ZWTBOIGTWGVRRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.37, ALogP 4.2, HBA 3, HBD 2, PSA 88.42, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: SPGRUCFUUOACKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)c1
InChIKey: ADZCTJDBATVUAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1F
InChIKey: ZVDHBUJUOUONPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 447.47, ALogP 3.71, HBA 4, HBD 2, PSA 97.65, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIKey: OMYRREZWXIXXHW-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 91.66, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(NC(=O)C5CCOCC5)ccc4c3c2)c1
InChIKey: PWEPWMLHOYLQNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 443.5, ALogP 4.46, HBA 4, HBD 3, PSA 106.44, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: BYVPYKQVELSVBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 371.44, ALogP 3.92, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: JXASPPWQHFOWPL-LFXZADKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Binding affinity to human full length MMP9 by CD spectral analysis
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KNXOUOJRHUQSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 1645 nM (pChEMBL 5.78000020980835)
Descriptors: MW 469.91, ALogP 3.7, HBA 5, HBD 4, PSA 142.75, QED 0.46
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2ncccc12
InChIKey: QMFVMTQQOFNDGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 222.25, ALogP 2.59, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2ccncc12
InChIKey: MHEBYJLLLNVBQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 222.25, ALogP 2.59, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1
InChIKey: FBNVJEHMMMVPBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O
InChIKey: DTMHAFMUJHYVGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 240.31, ALogP 2.42, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1
InChIKey: ZDXHDNKNNXPLHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 270.33, ALogP 2.43, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
InChIKey: QDFBKHZKWYRNJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 308.3, ALogP 3.44, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Cl)cc1)[nH]c2=O
InChIKey: XHBUHAYJGXCPDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 274.75, ALogP 3.08, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O
InChIKey: FASROOIKQQJQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 catalytic activity
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 319.2, ALogP 3.19, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3cccc(OC)c3)nc21
InChIKey: MWZSOMRZIRETSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 26180 nM (pChEMBL 4.579999923706055)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: MLUMXMVEGLESPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 58430 nM (pChEMBL 4.230000019073486)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)c1
InChIKey: UUBFQGVOWRHYTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of GST-tagged p110delta (unknown origin) expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 71350 nM (pChEMBL 4.150000095367432)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIKey: CLNISIBMROADFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 78290 nM (pChEMBL 4.110000133514404)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(CN1CCOCC1)[nH]c2=O
InChIKey: VBGRSGBHLIIGJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 349.46, ALogP 0.86, HBA 5, HBD 1, PSA 64.7, QED 0.81
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: RBQVUJZJHQEQMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.48, ALogP 3.84, HBA 3, HBD 2, PSA 65.36, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)cc23)CC1
InChIKey: SIAGQGTWMHKSDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 418.93, ALogP 4.49, HBA 3, HBD 2, PSA 65.36, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(CN5CCOCC5)c(Cl)c4)cc23)CC1
InChIKey: OCVCOYUHNZIGBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 518.06, ALogP 4.32, HBA 5, HBD 2, PSA 77.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cn1
InChIKey: YMYWXSBNLNQOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin)
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 386.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.24, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1
InChIKey: CVXWIJMWDFWQAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 438.54, ALogP 3.73, HBA 5, HBD 2, PSA 83.18, QED 0.45
Compound (SMILES): c1ccc2nc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5n4)N3)ccc2c1
InChIKey: FPLLJKIKTBZION-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain by liquid scintillation spectrometry
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4ccnc5ccccc45)N3)ccnc2c1
InChIKey: FLVXXPQHUPSFBW-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain by liquid scintillation spectrometry
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1cnc2ccc(CC[C@H]3CCC[C@@H](CCc4ccc5ncccc5c4)N3)cc2c1
InChIKey: XSYQEDYFLKAECZ-PLQXJYEYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain by liquid scintillation spectrometry
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1
InChIKey: SAKFXGOZXVVDHU-OZNIXHKMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat brain synaptic vesicles by liquid scintillation spectrometry
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 469.63, ALogP 4.92, HBA 5, HBD 2, PSA 69.48, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 49.06 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JUOYMLJPOYQJRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 755.56 nM (pChEMBL 6.119999885559082)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: HZASXLCDJJRHEQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1416.67 nM (pChEMBL 5.849999904632568)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: FXPOLRJHQPCNRW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 772.73 nM (pChEMBL 6.110000133514404)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: MTQYUUNWBJBAPY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 629.63 nM (pChEMBL 6.199999809265137)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1)NO
InChIKey: VYEUJBMCAYATKP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 126.87 nM (pChEMBL 6.900000095367432)
Descriptors: MW 622.7, ALogP 4.74, HBA 9, HBD 5, PSA 171.49, QED 0.08
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1
InChIKey: NIZURGMPPMFBPX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 653.85 nM (pChEMBL 6.179999828338623)
Descriptors: MW 591.68, ALogP 5.62, HBA 7, HBD 3, PSA 139.23, QED 0.17
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: KIGLGVWDAXXJSO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 87.32 nM (pChEMBL 7.059999942779541)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: FXJNNSZVYDFUMS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 67.73 nM (pChEMBL 7.170000076293945)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WLPKMPUHAYCXFK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 618.18 nM (pChEMBL 6.210000038146973)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: SVZNIXQZMYGZBZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 81.53 nM (pChEMBL 7.090000152587891)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: NIQGUVXUIJDHKR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 91.89 nM (pChEMBL 7.039999961853027)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc(O)c4)C2O3)cc1
InChIKey: HNLHZLHXGMYVNW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 101.49 nM (pChEMBL 6.989999771118164)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(O)cc4)C2O3)cc1
InChIKey: BYAISUIIXQLIPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 39.04 nM (pChEMBL 7.409999847412109)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: RAAODQPWDYDUST-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 95.24 nM (pChEMBL 7.019999980926514)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1
InChIKey: CRXGYCXYGGMFRY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 49.78 nM (pChEMBL 7.300000190734863)
Descriptors: MW 609.67, ALogP 5.75, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4O)C2O3)cc1
InChIKey: DLWHGJVATWWUTK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 121.43 nM (pChEMBL 6.920000076293945)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Cl)cc4)C2O3)cc1
InChIKey: XNZJJMPHCJPWJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 200.01 nM (pChEMBL 6.699999809265137)
Descriptors: MW 626.13, ALogP 6.27, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1
InChIKey: RIQVNCYKOBMWQO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 670.58, ALogP 6.38, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(C(F)(F)F)cc4)C2O3)cc1
InChIKey: JMQRCCQUKFLXLF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 255.64 nM (pChEMBL 6.590000152587891)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4C(F)(F)F)C2O3)cc1
InChIKey: URRAWXNQIBNYAU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 478.87 nM (pChEMBL 6.320000171661377)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): Cc1cccc(C)c1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: VRDKKNOCGKKFOO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 971.43 nM (pChEMBL 6.010000228881836)
Descriptors: MW 619.74, ALogP 6.23, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1
InChIKey: WZDSCUUKIXBPTE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 101.49 nM (pChEMBL 6.989999771118164)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1
InChIKey: VUMXOSQTUDDRDH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 55.65 nM (pChEMBL 7.25)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1)NO
InChIKey: AXXFKZYVSPVGPE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ER-beta ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 3090.9 nM (pChEMBL 5.510000228881836)
Descriptors: MW 606.7, ALogP 5.04, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(C(C)N1CCOCC1)[nH]c2=O
InChIKey: IUTQDKYXIZNJBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.49, ALogP 1.42, HBA 5, HBD 1, PSA 64.7, QED 0.82
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIKey: UXCSLVXDPUPKOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of GST-tagged human p110beta expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 397.5, ALogP 2.18, HBA 5, HBD 1, PSA 64.7, QED 0.8