lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C)c2n1
InChIKey: LWDDIVHRTHJDBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.73, ALogP 6.04, HBA 8, HBD 3, PSA 100, QED 0.23
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: IGXJXMLDIIGDNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): CCCn1cnc2c(Nc3ccc(C(=O)N4CCOCC4)cc3)nc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)nc21
InChIKey: SQOQEGJXWTVUBU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 631.78, ALogP 6.98, HBA 8, HBD 2, PSA 114.27, QED 0.19
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncn(CCc3ccccc3)c2n1
InChIKey: YFZPFRWPYRPJHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 693.85, ALogP 7.81, HBA 8, HBD 2, PSA 114.27, QED 0.16
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncn(CCCc3ccccc3)c2n1
InChIKey: XHPMOUSEVMBYJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 707.88, ALogP 8.2, HBA 8, HBD 2, PSA 114.27, QED 0.15
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncn(CC(=O)OC(C)(C)C)c2n1
InChIKey: OPUCVSMBLLMPNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 703.84, ALogP 6.91, HBA 10, HBD 2, PSA 140.57, QED 0.17
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2ncn(CC(=O)O)c2n1
InChIKey: LYDIMQVMGYYWRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 647.74, ALogP 5.65, HBA 9, HBD 3, PSA 151.57, QED 0.19
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(Nc4ccc(C(=O)N5CCOCC5)cc4)c4nc[nH]c4n3)c2)cc1
InChIKey: HUKRGZNMSWOUTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 575.67, ALogP 5.79, HBA 7, HBD 3, PSA 125.13, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: VSWHRGKMPLUGLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): Cc1ccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nc[nH]c3n2)cc1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: NYOKXFMBNLZDJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 589.7, ALogP 6.09, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): Cc1c(NC(=O)C2CCC(C(C)(C)C)CC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: DWNIPNDRHLWOKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 595.75, ALogP 6.34, HBA 7, HBD 3, PSA 125.13, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(F)(F)F)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: UEJHQOFZHQGGPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 601.59, ALogP 5.82, HBA 7, HBD 3, PSA 125.13, QED 0.22
Compound (SMILES): Cc1c(NC(=O)c2ccccc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: BABYKTXXKLSZJP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 533.59, ALogP 4.8, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): Cc1c(NC(=O)C2CCCCC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: UQOOGNFCAVPWSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 539.64, ALogP 5.06, HBA 7, HBD 3, PSA 125.13, QED 0.31
Compound (SMILES): Cc1c(NC(=O)C(C)(C)C)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: WPTWJMVWWVZNDS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.6, ALogP 4.53, HBA 7, HBD 3, PSA 125.13, QED 0.36
Compound (SMILES): Cc1c(N)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: AOGMMPLPRHJTED-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 429.48, ALogP 3.13, HBA 7, HBD 3, PSA 122.05, QED 0.43
Compound (SMILES): Cc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)c3nc[nH]c3n2)c1C
InChIKey: PCQHZIRDQUSESK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 428.5, ALogP 3.85, HBA 6, HBD 2, PSA 96.03, QED 0.51
Compound (SMILES): Cc1c(NC(=O)Nc2ccccc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: GVTIWCICIBHARW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.61, ALogP 5.19, HBA 7, HBD 4, PSA 137.16, QED 0.23
Compound (SMILES): Cc1c(NC(=O)NC2CCCCC2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: XLPIEXPEDXOBLS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 554.66, ALogP 5, HBA 7, HBD 4, PSA 137.16, QED 0.26
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: PHFKPWXZSBNUHD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 625.75, ALogP 5.64, HBA 8, HBD 3, PSA 142.2, QED 0.21
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1-c1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)c2nc[nH]c2n1
InChIKey: WJVSFCXESWVWOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human wild type his-tagged BTK expressed in Sf9 cells using biotinylated peptide as substrate after 1 hr by Fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 507.58, ALogP 2.92, HBA 8, HBD 3, PSA 142.2, QED 0.36
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: BUGHVZIQXBALLZ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 99000 nM (pChEMBL 4)
Descriptors: MW 570.69, ALogP 4.18, HBA 7, HBD 2, PSA 111.02, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1
InChIKey: QSHWUFNCXFOONQ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 515.61, ALogP 3.52, HBA 6, HBD 2, PSA 98.13, QED 0.48
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCc3cccc(C(N)=O)c3)cc2NC(=O)c2ccco2)CC1
InChIKey: AQRDOTOETYKPMB-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 537.62, ALogP 4.2, HBA 6, HBD 3, PSA 120.91, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCC3CCOC3)cc2NC(=O)c2ccco2)CC1
InChIKey: GGRKYOFRZUJYAP-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 516.64, ALogP 4.71, HBA 6, HBD 2, PSA 87.05, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCOC3=O)cc2NC(=O)c2ccco2)CC1
InChIKey: UFGIWRWUBRNOCQ-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 531.61, ALogP 3.74, HBA 7, HBD 2, PSA 107.36, QED 0.41
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCc3nn[nH]n3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: LJVURTRRJBJBFC-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 555.64, ALogP 3.32, HBA 9, HBD 3, PSA 145.17, QED 0.25
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)N[C@@H]3CCC[C@@H](O)[C@H]3O)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIKey: SJZBSXDFXPRCNE-OFEZKSIWSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSH receptor expressed in CHO cells assessed as effect on FSH-induced cAMP accumulation after 1 hr by HTRF assay
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 559.67, ALogP 3.44, HBA 8, HBD 4, PSA 131.17, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccco2)CC1
InChIKey: HFQNWYCMQFVDDL-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of FSHR (unknown origin) expressed in CHO cells assessed as FSH-induced cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 529.64, ALogP 3.91, HBA 6, HBD 2, PSA 98.13, QED 0.41
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(S(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: PDAASAKPBNZZQB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: RXMHSSANSKRGOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORc expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.67, ALogP 4.81, HBA 5, HBD 0, PSA 71.52, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccccc2NS(C)(=O)=O)s1)S(=O)(=O)Cc1ccccc1
InChIKey: LCFOXXDRQDOSHX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cccc(NS(C)(=O)=O)c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: VEQRHESMTIEDQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OJSRHOUBAZHNFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 492.69, ALogP 4.77, HBA 5, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OJUQCIBEPUVZDG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 442.61, ALogP 4.5, HBA 4, HBD 1, PSA 80.47, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(=O)N(C)C)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: OYHXDMALXKKUJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.66, ALogP 5.1, HBA 4, HBD 0, PSA 57.69, QED 0.44
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(CN)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: ATESNKGCUVKBGD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 428.62, ALogP 4.86, HBA 4, HBD 1, PSA 63.4, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(=O)[nH]c2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: ALAKRHOLUAPWGW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 416.57, ALogP 4.09, HBA 4, HBD 1, PSA 70.24, QED 0.6
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(N)nc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: NQANBEUBFVYIKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 415.58, ALogP 4.38, HBA 5, HBD 1, PSA 76.29, QED 0.59
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C#N)nc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: TVYAXFAMENEYDM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.58, ALogP 4.67, HBA 5, HBD 0, PSA 74.06, QED 0.53
Compound (SMILES): CC(C)CN(Cc1ccc(-c2cncnc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: BSAZYIFDECYVHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 401.56, ALogP 4.19, HBA 5, HBD 0, PSA 63.16, QED 0.57
Compound (SMILES): Cc1noc(C)c1-c1ccc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)s1
InChIKey: KZLREOQCUWPADG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 418.58, ALogP 5.01, HBA 5, HBD 0, PSA 63.41, QED 0.52
Compound (SMILES): CC(C)CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)s1)S(=O)(=O)Cc1ccccc1
InChIKey: FEZXHAXVUZBSJL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 4.2, HBA 6, HBD 0, PSA 84.41, QED 0.46
Compound (SMILES): CC(C)CN(Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)S(=O)(=O)Cc1ccccc1
InChIKey: QUOSAZADSIMULB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: PLZDXNPMOQHWFC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H]25-hydroxycholesterol from human RORc-LBD expressed in bacterial expression system after 3 hrs by scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 471.64, ALogP 4.75, HBA 4, HBD 0, PSA 71.52, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)nc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: OOFXHLLDMPOVCD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 0, PSA 84.41, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cn2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: OBGXTAPORAKUQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 472.63, ALogP 4.14, HBA 5, HBD 0, PSA 84.41, QED 0.47
Compound (SMILES): CC(C)CN(Cc1cnc(-c2ccc(S(C)(=O)=O)cc2)cn1)S(=O)(=O)Cc1ccccc1
InChIKey: MYBCMLMUKXBBAJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 473.62, ALogP 3.54, HBA 6, HBD 0, PSA 97.3, QED 0.47
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(NS(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: BETLCLLQVPJRSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.66, ALogP 4.71, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: FEUVFGALYVKUEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 472.63, ALogP 3.99, HBA 4, HBD 1, PSA 97.54, QED 0.51
Compound (SMILES): CC(C)CN(Cc1ccc(-c2ccc(C(N)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1
InChIKey: VQDAIDJRXUVFEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORc expressed in HEK293 cells after 5 hrs by luciferase reporter gene based transcriptional assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 436.58, ALogP 4.44, HBA 3, HBD 1, PSA 80.47, QED 0.54
Compound (SMILES): CC(=O)NCc1ccc(-c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: LMZKHECSLMUHNM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of [3H2]25-hydroxycholesterol from human RORc-LBD after 3 hrs by scintillation counting
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 464.63, ALogP 4.98, HBA 3, HBD 1, PSA 66.48, QED 0.46
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: CQIUTYRNRVTWNA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.52, ALogP 4.77, HBA 2, HBD 2, PSA 48.13, QED 0.45
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)NCCc2c[nH]c3ccc(O)cc23)cc1
InChIKey: OUYDBKLRMLMLMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.52, ALogP 4.48, HBA 3, HBD 3, PSA 68.36, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4ccccc4)cc3)c2c1
InChIKey: QBQISILWXDSYAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 427.55, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): COc1ccc2c(CCNC(=O)c3ccc(CN(C)Cc4ccccc4)cc3)c[nH]c2c1
InChIKey: SZYWAKLFZGGZFL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 427.55, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(C(=O)NCCc2c[nH]c3cc(F)ccc23)cc1
InChIKey: GVTZWCGCQTUNKK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.51, ALogP 4.91, HBA 2, HBD 2, PSA 48.13, QED 0.43
Compound (SMILES): CN(Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)Cc1ccccc1Cl
InChIKey: XFZNYYDTDGEXBS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 431.97, ALogP 5.43, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4ccccc4Cl)cc3)c2c1
InChIKey: MXVVFXUVCSFCCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 461.99, ALogP 5.43, HBA 3, HBD 2, PSA 57.36, QED 0.35
Compound (SMILES): CN(Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1)Cc1cccc(Cl)c1
InChIKey: HIOSHKZZXRGRSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.97, ALogP 5.43, HBA 2, HBD 2, PSA 48.13, QED 0.39
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4cccc(Cl)c4)cc3)c2c1
InChIKey: VKUFSDYOVDNWPJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 461.99, ALogP 5.43, HBA 3, HBD 2, PSA 57.36, QED 0.35
Compound (SMILES): COc1ccc2c(CCNC(=O)c3ccc(CN(C)Cc4cccc(Cl)c4)cc3)c[nH]c2c1
InChIKey: QUNVPYVAGHACJZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.99, ALogP 5.43, HBA 3, HBD 2, PSA 57.36, QED 0.35
Compound (SMILES): COc1ccccc1CN(C)Cc1ccc(C(=O)NCCc2c[nH]c3ccccc23)cc1
InChIKey: UPXTYLFOWZJASC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 427.55, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccc(CN(C)Cc4ccccc4OC)cc3)c2c1
InChIKey: HWOGJSPZNZIPLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 457.57, ALogP 4.79, HBA 4, HBD 2, PSA 66.59, QED 0.36
Compound (SMILES): COc1cccc(CN(C)Cc2ccc(C(=O)NCCc3c[nH]c4ccccc34)cc2)c1
InChIKey: INDXJGDAAIPEQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 427.55, ALogP 4.78, HBA 3, HBD 2, PSA 57.36, QED 0.4
Compound (SMILES): COc1cccc(CN(C)Cc2ccc(C(=O)NCCc3c[nH]c4ccc(OC)cc34)cc2)c1
InChIKey: DKPILSQFGUMQIS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AchE using acetylthiocholine iodide as substrate incubated for 5 mins prior to substrate addition measured after 5 mins by Ellman method
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 457.57, ALogP 4.79, HBA 4, HBD 2, PSA 66.59, QED 0.36
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: APPWKMITVMBLGJ-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 403.48, ALogP 4.75, HBA 5, HBD 1, PSA 85.92, QED 0.78
Compound (SMILES): CCOc1cc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SYEBWDBFEZMPGA-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 417.51, ALogP 5.14, HBA 5, HBD 1, PSA 85.92, QED 0.7
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity to mineralocorticoid receptor (unknown origin)
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OHAGKIGZLGETKX-NRFANRHFSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: OQPWNIVCEUVXQA-LJQANCHMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 405.46, ALogP 3.54, HBA 7, HBD 1, PSA 111.7, QED 0.81
Compound (SMILES): COc1cc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: SBDSRXRKPFBZKC-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 404.47, ALogP 4.14, HBA 6, HBD 1, PSA 98.81, QED 0.8
Compound (SMILES): Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N
InChIKey: RJQJDEABEOFARD-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 374.44, ALogP 4.13, HBA 5, HBD 1, PSA 89.58, QED 0.87
Compound (SMILES): CCOc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: UELZZZJHSVGWCD-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 418.5, ALogP 4.53, HBA 6, HBD 1, PSA 98.81, QED 0.74
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(Cl)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)O
InChIKey: XPEDSWFHLZUGLG-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 55.9 nM (pChEMBL 7.25)
Descriptors: MW 424.89, ALogP 4.49, HBA 6, HBD 1, PSA 98.81, QED 0.76
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C(C)C)C2)ccc1C(=O)O
InChIKey: STIUBRUMWDMBIN-QGZVFWFLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.42, ALogP 3, HBA 7, HBD 1, PSA 111.7, QED 0.85
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: OFYAWCBWRHXDLF-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 403.49, ALogP 3.54, HBA 6, HBD 1, PSA 104.6, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: GIGLOUBLJGBNFW-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 417.51, ALogP 3.8, HBA 6, HBD 1, PSA 90.61, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: SQHLJUMBLUSUDF-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 431.54, ALogP 4.15, HBA 6, HBD 0, PSA 81.82, QED 0.71
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(N)=O
InChIKey: UPCKDXKXFLMNKF-LJQANCHMSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 404.47, ALogP 2.94, HBA 7, HBD 1, PSA 117.49, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)nc1OC
InChIKey: LRBFONSWDTXIPJ-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 418.5, ALogP 3.2, HBA 7, HBD 1, PSA 103.5, QED 0.8
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C
InChIKey: IUNQMQGEALWGST-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 432.53, ALogP 3.54, HBA 7, HBD 0, PSA 94.71, QED 0.72
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: WMKYADUQBAAZDB-JOCHJYFZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 481.58, ALogP 3.13, HBA 8, HBD 1, PSA 124.75, QED 0.67
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O
InChIKey: ITUJADZBZLVYSO-HXUWFJFHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 482.57, ALogP 2.53, HBA 9, HBD 1, PSA 137.64, QED 0.66
Compound (SMILES): COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)Nc1nnn[nH]1
InChIKey: DEFYZGCPPXOTTL-OAQYLSRUSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at mineralocorticoid receptor (unknown origin) by Gal4-based cellular assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 471.53, ALogP 3.21, HBA 9, HBD 2, PSA 145.07, QED 0.56
Compound (SMILES): Cc1ccc(Nc2cc(-c3cccc(N)c3)ncn2)cc1NS(C)(=O)=O
InChIKey: OZMZPDYRMXRPPJ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin)
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 369.45, ALogP 3.15, HBA 6, HBD 3, PSA 110, QED 0.6
Compound (SMILES): COc1ccccc1-c1cc(Nc2ccc(C)c(NS(C)(=O)=O)c2)ncn1
InChIKey: YUTLWCQIOXIPAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 384.46, ALogP 3.58, HBA 6, HBD 2, PSA 93.21, QED 0.67
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(NS(N)(=O)=O)c2)ncn1
InChIKey: CLNKTAGHOZUCSU-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 371.42, ALogP 2.51, HBA 6, HBD 3, PSA 119.23, QED 0.61
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(S(N)(=O)=O)c2)ncn1
InChIKey: OEEGAHQEITTZMT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) expressed in HEK293 cells using GST-CTDII as substrate
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.41, ALogP 2.54, HBA 6, HBD 2, PSA 107.2, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1
InChIKey: GGQCIOOSELPMBB-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using MBP peptide substrate after 1 hr by FRET-based LANCE assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.43, ALogP 2.68, HBA 6, HBD 2, PSA 107.2, QED 0.69
Compound (SMILES): CCOP(=O)(CC)Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: PHEKZJHSQCVART-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 426.46, ALogP 5.87, HBA 6, HBD 2, PSA 85.37, QED 0.41
Compound (SMILES): CCCP(=O)(Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OC(C)C
InChIKey: UBYPSAZWXXDEJR-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 454.51, ALogP 6.64, HBA 6, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): CCOP(=O)(Nc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)c1ccccc1
InChIKey: YLTVVHWRXJENCY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 474.5, ALogP 6.17, HBA 6, HBD 2, PSA 85.37, QED 0.28
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C
InChIKey: FFEQNPCJYJGKNN-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 813 nM (pChEMBL 6.090000152587891)
Descriptors: MW 427.44, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.43
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)OC(C)C
InChIKey: CWLOFVNIEMBYAP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3057 nM (pChEMBL 5.510000228881836)
Descriptors: MW 455.5, ALogP 6.61, HBA 7, HBD 1, PSA 82.57, QED 0.34
Compound (SMILES): CCOP(=O)(Oc1cc(Nc2cc(-c3ccccc3OC)ncn2)ccc1C)c1ccccc1
InChIKey: YNLWQTOQBDPTMF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 4137 nM (pChEMBL 5.380000114440918)
Descriptors: MW 475.49, ALogP 6.14, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C
InChIKey: YNJROUQEUUCJFW-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.41, ALogP 5.73, HBA 8, HBD 1, PSA 116.48, QED 0.25
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)ccc1C)OC(C)C
InChIKey: SWAJCYBPFLTGBY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.47, ALogP 6.51, HBA 8, HBD 1, PSA 116.48, QED 0.2
Compound (SMILES): CCOP(=O)(CC)Oc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C
InChIKey: SCHBPDAYSDOLDG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.43, ALogP 5.41, HBA 7, HBD 2, PSA 99.36, QED 0.38
Compound (SMILES): CCCP(=O)(Oc1cc(Nc2cc(-c3cccc(N)c3)ncn2)ccc1C)OC(C)C
InChIKey: XDTZUTSIYMNRNT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5385 nM (pChEMBL 5.269999980926514)
Descriptors: MW 440.48, ALogP 6.18, HBA 7, HBD 2, PSA 99.36, QED 0.3
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1
InChIKey: OLXVAZQUMZMLIA-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.41, ALogP 5.52, HBA 7, HBD 1, PSA 82.57, QED 0.46
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)OC(C)C
InChIKey: RRNUOCBAJJWWDG-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 441.47, ALogP 6.3, HBA 7, HBD 1, PSA 82.57, QED 0.37
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3ccccc3OC)ncn2)c1)c1ccccc1
InChIKey: VGOZIOWLGITAPV-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.46, ALogP 5.83, HBA 7, HBD 1, PSA 82.57, QED 0.31
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1
InChIKey: NWOBGLYXMKQYMX-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.39, ALogP 5.42, HBA 8, HBD 1, PSA 116.48, QED 0.27
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)OC(C)C
InChIKey: FVVHUJCPPABXQY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.44, ALogP 6.2, HBA 8, HBD 1, PSA 116.48, QED 0.22
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3cccc([N+](=O)[O-])c3)ncn2)c1)c1ccccc1
InChIKey: GEZOLHISBFTXIQ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.43, ALogP 5.73, HBA 8, HBD 1, PSA 116.48, QED 0.18
Compound (SMILES): CCOP(=O)(CC)Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1
InChIKey: BNWOQXJTPNAVJT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 398.4, ALogP 5.1, HBA 7, HBD 2, PSA 99.36, QED 0.4
Compound (SMILES): CCCP(=O)(Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)OC(C)C
InChIKey: UINFXCUMIZPWMP-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 426.46, ALogP 5.88, HBA 7, HBD 2, PSA 99.36, QED 0.33
Compound (SMILES): CCOP(=O)(Oc1cccc(Nc2cc(-c3cccc(N)c3)ncn2)c1)c1ccccc1
InChIKey: LMLJIAFLINXBFT-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/CycT1 (unknown origin) using TAMRA-Rbtide and ATP as substrate after 1 hr
Measurement: IC50 = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 446.45, ALogP 5.4, HBA 7, HBD 2, PSA 99.36, QED 0.28