lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12
InChIKey: DXVZGTRLQAZISS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 456.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1
InChIKey: HQVKFEYATUGVGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 415.49, ALogP 4.55, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: MHWZNBBELRMCAO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.53, ALogP 4.62, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CC(C)(CC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: LKQJUECNABLWPW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 413.52, ALogP 5.52, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OZBSREXZWADXQE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 429.52, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: CTRKFGYVXQHNDJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 443.54, ALogP 5.03, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1
InChIKey: QQFIDVOPZHXZPF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 463.55, ALogP 5.26, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: GGQRUDKBZGUEAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.53, ALogP 4.78, HBA 5, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 1577 nM (pChEMBL 5.800000190734863)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: XVYWAUINFAXEKA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 485.62, ALogP 5.93, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC(C)(CC(O)(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: BVSCKUSMKCQTFI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.61, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): N[C@H](C(=O)N1C[C@@H](F)[C@H](F)C1)C1CCCCC1
InChIKey: KSMDMFVYXQVQCE-MXWKQRLJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 246.3, ALogP 1.41, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)cc(Br)c1OC
InChIKey: NAGAMFAAQBJQOY-UHFFFAOYSA-N
Target: Tubulin beta-4B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P68371
Assay: Inhibitory activity against tubulin using tubulin polymerization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 402.25, ALogP 3.27, HBA 6, HBD 2, PSA 103.52, QED 0.76
Compound (SMILES): CC(C)(CC(O)(Cc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: UKLYTFISJSJGSO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 479.58, ALogP 5.79, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): N[C@H](C(=O)N1C[C@H](F)[C@@H](F)C1)C1CCCCC1
InChIKey: KSMDMFVYXQVQCE-DCAQKATOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 1267 nM (pChEMBL 5.900000095367432)
Descriptors: MW 246.3, ALogP 1.41, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1CC(F)C(F)C1)C1CCCCC1
InChIKey: KSMDMFVYXQVQCE-ILDUYXDCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV calculated from IC50 from standard dose inhibition curve using cheng-Prussoff equation; range=61+/-7 nM
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 246.3, ALogP 1.41, HBA 2, HBD 1, PSA 46.33, QED 0.8
Compound (SMILES): N[C@H](C(=O)N1C(F)C(F)C(F)C1F)C1CCCCC1
InChIKey: PZSXWJMZTKAVJF-PHTNZYORSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory constant against Dipeptidylpeptidase IV activity
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 282.28, ALogP 2, HBA 2, HBD 1, PSA 46.33, QED 0.62
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: DUZHOJGEINDSQU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: PZTMIXXVWUCYIR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 445.51, ALogP 4.34, HBA 5, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): N#Cc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: BRNSTMOAGOETDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 230.27, ALogP 3.77, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Br
InChIKey: ZVOWEWSHEFYCIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 4481 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.18, ALogP 4.67, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F
InChIKey: HFAGXMFFSVNIFM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 442.42, ALogP 4.3, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): C[C@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-QGZVFWFLSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: MJSXZJITRXAMNL-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 574.63, ALogP 7.48, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): Oc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MDXMZUQFVFTPDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 2671 nM (pChEMBL 5.570000171661377)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Cc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZWPUSUVJSWLAIB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.57, ALogP 6.67, HBA 6, HBD 4, PSA 130.55, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORLUTPZFCAVWRF-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 588.66, ALogP 7.66, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PZKOEVMQSIIXBX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.56, ALogP 5.94, HBA 7, HBD 5, PSA 156.57, QED 0.09
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: LKWJZYANXRMNDY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.62, ALogP 6.43, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): CCN(CC)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: WCZMVMOGJTXXSE-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 603.67, ALogP 7.21, HBA 7, HBD 4, PSA 133.79, QED 0.09
Compound (SMILES): CNc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZUPGFALOXBNQDG-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 561.59, ALogP 6.4, HBA 7, HBD 5, PSA 142.58, QED 0.1
Compound (SMILES): CCCCN(CCCC)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ABCWOUHEMVLCPX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 659.78, ALogP 8.77, HBA 7, HBD 4, PSA 133.79, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: RKAZLUJVTMWGFR-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 548.55, ALogP 6.07, HBA 7, HBD 5, PSA 150.78, QED 0.11
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(OC(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XBTZPGVJYAAGSD-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): CCCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RMNRSRIJBIVREN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.09
Compound (SMILES): CC(C)(CC(O)(Cc1cccc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: IHUHWAUMFFURSJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 445.52, ALogP 4.34, HBA 5, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): Brc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MAIJPIYXFRLIEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 2939 nM (pChEMBL 5.53000020980835)
Descriptors: MW 284.16, ALogP 4.66, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: OHZOTTQXYRGNCI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 576.6, ALogP 6.76, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: AFUYUWPYIKCQHO-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 562.57, ALogP 6.37, HBA 7, HBD 4, PSA 139.78, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORKUICKSKHTSKN-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 608.65, ALogP 8.03, HBA 6, HBD 4, PSA 130.55, QED 0.08
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(NC(C)CCc4ccccc4)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: UZDSHHOJEZSORT-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 695.72, ALogP 7.3, HBA 8, HBD 5, PSA 168.88, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3cccc(O)c3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: FQLIKMPSGYHVEA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 681.7, ALogP 7, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3ccc(O)c(O)c3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: RGCSOPKUCRBJQB-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 697.7, ALogP 6.7, HBA 9, HBD 7, PSA 200.11, QED 0.04
Compound (SMILES): CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZCNCVJKZFRKREU-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 631.68, ALogP 6.75, HBA 7, HBD 5, PSA 159.65, QED 0.08
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: OYSVUPDIORPOHP-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 659.73, ALogP 7.52, HBA 7, HBD 5, PSA 159.65, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCCCO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: INOHIFJWPVXYFX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CCOc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: CQLHDOYGDGBDQA-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 5419 nM (pChEMBL 5.269999980926514)
Descriptors: MW 249.31, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCCCO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: WZAQKXKUNHQWQX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 633.65, ALogP 5.47, HBA 8, HBD 6, PSA 179.88, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)(C)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PDMQGISGWGVTCA-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CCC(CO)NC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: BNDSNFGCNZIAPX-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 647.68, ALogP 5.86, HBA 8, HBD 6, PSA 179.88, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(CO)CO)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XAFXNMWKEUUZTI-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 649.65, ALogP 4.44, HBA 9, HBD 7, PSA 200.11, QED 0.07
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: OSHBNENFNJWBLV-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 576.56, ALogP 6.06, HBA 7, HBD 5, PSA 167.85, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)N[C@H](O)C(=O)O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: CPQFEOUMSXRLAI-KCHXJTDGSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 649.61, ALogP 4.49, HBA 9, HBD 7, PSA 217.18, QED 0.06
Compound (SMILES): CC(C)(CC(O)(Cc1cc(O)cc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: GVGUYJORTPWSSZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 461.51, ALogP 4.05, HBA 6, HBD 4, PSA 116.09, QED 0.39
Compound (SMILES): CC(C)(CC(O)(Cc1ccccn1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OSHWKQSKIVSROR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 430.5, ALogP 4.03, HBA 5, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): N#CCNC(=O)C1(NC(c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
InChIKey: BWTADDUGYRQSQU-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.58, ALogP 4.3, HBA 5, HBD 3, PSA 80.19, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)C(N)=O
InChIKey: KPMMESISHWWXNM-ROUUACIJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 483.41, ALogP 1.17, HBA 4, HBD 5, PSA 158.82, QED 0.32
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: KGFMFEQQZNKWLP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 463.51, ALogP 4.48, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): CC(C)C[C@H](NCc1ccc(Br)cc1)C(=O)NCC#N
InChIKey: BQSDGXFLLOFVJL-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 338.25, ALogP 2.59, HBA 3, HBD 2, PSA 64.92, QED 0.75
Compound (SMILES): Cc1ccccc1CC(O)(CC(C)(C)c1cc(F)ccc1O)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: JRIIXIXSRVUNTB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 477.53, ALogP 4.79, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(C)c1ccc(Br)cc1)C(=O)NCC#N
InChIKey: DLEFKHOJKHKBSL-CVRLYYSRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 352.28, ALogP 3.15, HBA 3, HBD 2, PSA 64.92, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)C(F)(F)F)C(=O)NCC#N
InChIKey: HIPSSQLFCHXZID-LSLKUGRBSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 456.25, ALogP 4.33, HBA 3, HBD 2, PSA 64.92, QED 0.45
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIKey: WUXTURZHMMFRPK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 441.38, ALogP 3.8, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): Cc1cccc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIKey: MOMZVCIJGACLFL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.53, ALogP 4.79, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1)C(=O)NCC#N
InChIKey: PCAZIRLRMFQJPY-BGERDNNASA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 492.44, ALogP 3.59, HBA 5, HBD 2, PSA 99.06, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(C#N)c1ccc(Br)cc1)C(=O)NCC#N
InChIKey: SSDREORIFXLOAT-MLCCFXAWSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against cathepsin K using humanized rabbit enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 363.26, ALogP 2.66, HBA 4, HBD 2, PSA 88.71, QED 0.73
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1ccccc1
InChIKey: WJEDKJKCQOZDNI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.39, ALogP 3.96, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): CC(C)(CC(O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: UAWOMCXCZWCTLU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.39, ALogP 3.02, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): Cc1cc(C)cc(CC(O)(CC(C)(C)c2cc(F)ccc2O)C(=O)Nc2ccc3c(c2)COC3=O)c1
InChIKey: UFSVWJLQUADLKJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.56, ALogP 5.1, HBA 5, HBD 3, PSA 95.86, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F
InChIKey: DAYFWNQOWUPASA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 455.4, ALogP 4.1, HBA 5, HBD 2, PSA 84.86, QED 0.51
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: YGYIVBNMBYBQGZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 353.42, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)C(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: MGDHDHQGYPSORD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.47, ALogP 4.05, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: ZZWNDPPQMABJJG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.55, ALogP 5.21, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-SLFFLAALSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory concentration against protein-tyrosine phosphatase 1B by PNPP enzyme assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 5826 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Cl
InChIKey: BMTHOHYTXCPKJC-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 2517 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3ccccc3)cc12
InChIKey: UCLMIPKAOVLOQS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 462.59, ALogP 5.5, HBA 5, HBD 2, PSA 92.43, QED 0.48
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: LVZOQUMLGOHFGL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards glucocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 496.58, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.41
Compound (SMILES): CCc1c(C(=O)N(C)C)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: FAFIJKWOYIPTEN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 439.52, ALogP 4.14, HBA 7, HBD 1, PSA 80.35, QED 0.43
Compound (SMILES): CCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: MHHWMILMVAWLOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 517.59, ALogP 6.18, HBA 8, HBD 2, PSA 98.37, QED 0.25
Compound (SMILES): CCc1c(CO)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: RVFNMWDKGFLUFT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.47, ALogP 3.93, HBA 7, HBD 2, PSA 80.27, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C3CCCNC3)c3ccccc32)cc1
InChIKey: XTMPQHUYTBBBBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 370.47, ALogP 3.35, HBA 5, HBD 1, PSA 60.33, QED 0.77
Compound (SMILES): O=S(=O)(c1ccc(F)c(F)c1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: WYIXSNCSCVYJDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 376.43, ALogP 3.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1ccc(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)cc1OC
InChIKey: JXWPDTWEQZUZDW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 414.53, ALogP 3.53, HBA 6, HBD 0, PSA 60.77, QED 0.62
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Cl)s2)c2ccccc12
InChIKey: LAQSHBWWRPPHMF-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 394.95, ALogP 4.23, HBA 5, HBD 0, PSA 42.31, QED 0.66
Compound (SMILES): Oc1nc2ccccc2nc1Nc1ccccc1
InChIKey: PBDYBTRQKOMYFD-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 237.26, ALogP 3.08, HBA 4, HBD 2, PSA 58.04, QED 0.72
Compound (SMILES): CCNCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: XLQRPZAGFWJWJE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 425.54, ALogP 4.54, HBA 7, HBD 2, PSA 72.07, QED 0.38
Compound (SMILES): CCOCc1cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c2c1CC
InChIKey: CBDBASHBUAODSV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 426.52, ALogP 4.97, HBA 7, HBD 1, PSA 69.27, QED 0.38
Compound (SMILES): O=S(=O)(c1cccs1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: XYVUZYKIADHQGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 346.48, ALogP 3.41, HBA 5, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: JJNCPALKVTYAFB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.92, ALogP 4.06, HBA 5, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): COC(=O)c1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: KEAMGKNBYBPPQH-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 10505 nM (pChEMBL 4.980000019073486)
Descriptors: MW 263.3, ALogP 3.69, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccc(Br)s2)c2ccccc12
InChIKey: WHTNHGVUIQLFEJ-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.4, ALogP 4.34, HBA 5, HBD 0, PSA 42.31, QED 0.61
Compound (SMILES): Cc1c(S(=O)(=O)n2cc(C[C@@H]3CCCN3C)c3ccccc32)sc2ccc(Cl)cc12
InChIKey: DDWVEJUFVBSWBZ-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.04, ALogP 5.69, HBA 5, HBD 0, PSA 42.31, QED 0.39
Compound (SMILES): Cn1c(=O)c(Nc2ccc(-c3ccc[nH]3)cc2)nc2ccccc21
InChIKey: MUOISGRSKWTQHP-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.36, ALogP 3.67, HBA 4, HBD 2, PSA 62.71, QED 0.61
Compound (SMILES): Cn1c(=O)c(Nc2ccc(-c3ccoc3)cc2)nc2ccccc21
InChIKey: CVBCPYIWRQSVOE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory concentration against glycogen phosphorylase of rabbit muscle
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.35, ALogP 3.94, HBA 5, HBD 1, PSA 60.06, QED 0.62
Compound (SMILES): c1cncc(-c2cc3ccccc3c3ccccc23)c1
InChIKey: PNVGXPZDAYDCKZ-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibitory concentration against human cytochrome P450 11B1 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 7553 nM (pChEMBL 5.119999885559082)
Descriptors: MW 255.32, ALogP 5.06, HBA 1, HBD 0, PSA 12.89, QED 0.43
Compound (SMILES): CCc1c(CC(N)=O)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: LVLMWYNJGBBWEX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2 cytoplasmic sequence expressed in Sf9 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.5, ALogP 3.46, HBA 7, HBD 2, PSA 103.13, QED 0.42
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)cc2c1
InChIKey: NJTAFJUCZKIVLW-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cc1c(S(=O)(=O)n2cc(C3CCCNC3)c3ccccc32)sc2ccc(Cl)cc12
InChIKey: JDPOPUCQVIJNNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.01, ALogP 5.52, HBA 5, HBD 1, PSA 51.1, QED 0.45
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C[C@@H]2CCCN2)c2ccccc21
InChIKey: XBYQMCCVIBNNCV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 340.45, ALogP 3.17, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CN1CCC(c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)C1
InChIKey: NJAWBWFJLFGUHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 419.34, ALogP 4.06, HBA 4, HBD 0, PSA 42.31, QED 0.64