lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: SQYFPTDVJFLIMT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 569.45, ALogP 4.94, HBA 6, HBD 2, PSA 112.07, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: SFKDOFIRXNPMLB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 583.47, ALogP 5.33, HBA 6, HBD 2, PSA 112.07, QED 0.33
Compound (SMILES): CN(CC(=O)O)C(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MOFOOYBSMHSAHK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 583.47, ALogP 5.29, HBA 6, HBD 1, PSA 103.28, QED 0.37
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MFMRXWDCIXCIMX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1181.01
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: DUCLZGWXZLMMTP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1313.17
Compound (SMILES): O=C(CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCc1cc(Cl)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: LKFQNWRJVVYLHV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs by CRE-driven luciferase reporter gene assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 1401.28
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1
InChIKey: AOZPVMOOEJAZGK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 kinase domain (601 to 913 residues) expressed in Sf9 cells by enzymatic kinase assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 552.6, ALogP 5.69, HBA 5, HBD 2, PSA 73.91, QED 0.39
Compound (SMILES): Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIKey: LUGQBJDYUPNAQQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant CBP (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.5, ALogP 4.58, HBA 4, HBD 1, PSA 77.92, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5ccccc45)ncn3)cc2)CC1
InChIKey: BMFODXAZKLMRNP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 33215 nM (pChEMBL 4.480000019073486)
Descriptors: MW 384.49, ALogP 4.12, HBA 5, HBD 2, PSA 60.08, QED 0.55
Compound (SMILES): CN1CCN(c2ccc(Nc3cc(-c4c[nH]c5cnccc45)ncn3)cc2)CC1
InChIKey: MGLSXXJUCASPKK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 385.48, ALogP 3.52, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: GZCPTOJBBPEFMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant full length C-terminal His6-tagged CDK2 expressed in baculovirus infected Sf21 insect cells using fluorescence substrate after 60 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 12295 nM (pChEMBL 4.909999847412109)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2c[nH]c3cnccc23)ncn1
InChIKey: OEMURATYWKELKJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 40515 nM (pChEMBL 4.389999866485596)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1cc(-c2cn(C)c3cnccc23)ncn1
InChIKey: FAJUKMUPSMAZEK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.54, ALogP 3.45, HBA 8, HBD 1, PSA 88.41, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: KSIRCFGDZWDBAM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 965 nM (pChEMBL 6.010000228881836)
Descriptors: MW 443.51, ALogP 3.44, HBA 7, HBD 2, PSA 99.27, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: CFPNWWZAVOZYGZ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 1489 nM (pChEMBL 5.829999923706055)
Descriptors: MW 415.5, ALogP 3.52, HBA 7, HBD 2, PSA 82.2, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1
InChIKey: ZYVXTMKTGDARKR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.53, ALogP 3.53, HBA 8, HBD 1, PSA 71.34, QED 0.52
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnc(C)cc23)n1
InChIKey: MHAJGINRQAEMIM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3c(C)nccc23)n1
InChIKey: JUSBGYZKUCMHQQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 429.53, ALogP 3.83, HBA 7, HBD 2, PSA 82.2, QED 0.5
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3c(C)nccc23)n1
InChIKey: DSAZIMVNBOYSQB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3174 nM (pChEMBL 5.5)
Descriptors: MW 443.56, ALogP 3.84, HBA 8, HBD 1, PSA 71.34, QED 0.5
Compound (SMILES): COc1cc(OC2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: FTZQWKAIKYEWPM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 430.51, ALogP 4.25, HBA 7, HBD 2, PSA 88.19, QED 0.47
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5cnccc45)n3)cc2)CC1
InChIKey: DUQLWBPQEZFAKS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.92, ALogP 4.17, HBA 6, HBD 2, PSA 72.97, QED 0.52
Compound (SMILES): O=C(NC1CCCC1)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: XPBRJXPIAAHIDG-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 67727 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.46, ALogP 4.36, HBA 4, HBD 2, PSA 83.56, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nccc(-c3c[nH]c4cnccc34)n2)cc1
InChIKey: QEASAEABBPXQEO-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of human recombinant N-terminal His6-tagged IGF-1R using fluorescence substrate after 80 mins by caliper off-chip incubation mobility shift assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.4, ALogP 3.09, HBA 5, HBD 1, PSA 88.6, QED 0.61
Compound (SMILES): Cn1cc(-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)n2)c2ccncc21
InChIKey: UTJIEBWCJRJUNS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 364.43, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.56
Compound (SMILES): Cc1nccc2c(-c3ccnc(-c4ccc(S(C)(=O)=O)cc4)n3)c[nH]c12
InChIKey: WDJPGJTYVFXRTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 364.43, ALogP 3.4, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): C(=C/c1nccc(-c2c[nH]c3cnccc23)n1)\c1ccccc1
InChIKey: SSUYSUSCBUXMBR-VOTSOKGWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 298.35, ALogP 4.19, HBA 3, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): Cc1nccc(-c2c[nH]c3cnccc23)n1
InChIKey: VAXXXDBEUYQWBN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 3069 nM (pChEMBL 5.510000228881836)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1nccc(-c2cn(Cc3ccccc3)c3cnccc23)n1
InChIKey: CZCUSHJQJWKYTD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 300.37, ALogP 3.85, HBA 4, HBD 0, PSA 43.6, QED 0.58
Compound (SMILES): c1cc2c(-c3ccnc4[nH]ccc34)c[nH]c2cn1
InChIKey: OAAPSDVPLURZJC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of human full length C-terminal c-Myc tagged Dyrk1B phosphorylation overexpressed in monkey COS1 cells after 5 hrs by ELISA
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): N#CC(c1ccccn1)c1ccnc(N2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: OWFBVOZEDYNUHD-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 402.43, ALogP 2.63, HBA 6, HBD 0, PSA 86.01, QED 0.67
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: DXQQRCJKVWAXDC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccc(C(=O)N2CCn3c(nnc3-c3ccccn3)C2)cc1
InChIKey: QUDRGKCUYXLVFJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1cccc(F)c1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: XCGCKPVIHMCCCT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1cccc(C(=O)N2CCn3c(nnc3-c3ccccn3)C2)c1
InChIKey: RFVFAEZBYZNLOX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1ccccc1F)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: VYHBXLMWDCTTBL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 323.33, ALogP 2.14, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: LRLLTEDNOPLVSK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 335.37, ALogP 2, HBA 6, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: OWQKMRGNWMLNGW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 381.44, ALogP 3.66, HBA 5, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): O=C(c1ccc(-c2ccc(F)cc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: WFIHYEXJMCZGEB-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.43, ALogP 3.8, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: AMXMHHADTVOXCR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.88, ALogP 4.32, HBA 5, HBD 0, PSA 63.91, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCn4c(nnc4-c4ccccn4)C3)cc2)cc1
InChIKey: CSFFBUITUXKBLZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 411.47, ALogP 3.67, HBA 6, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: RMGUHKHKRZFBCE-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.47, ALogP 3.59, HBA 5, HBD 0, PSA 63.91, QED 0.53
Compound (SMILES): O=C(c1ccc(-c2cccs2)cc1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: ZQPUWOPXXQYLPZ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.47, ALogP 3.72, HBA 6, HBD 0, PSA 63.91, QED 0.54
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)N3CCn4c(nnc4-c4ccccn4)C3)cc2)o1
InChIKey: VLQQMEWOBPICFJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 385.43, ALogP 3.56, HBA 6, HBD 0, PSA 77.05, QED 0.54
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCn2c(nnc2-c2ccccn2)C1
InChIKey: JAGQWANPYNJYDI-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.85, ALogP 3.04, HBA 6, HBD 1, PSA 92.59, QED 0.57
Compound (SMILES): C[C@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-LBPRGKRZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): C[C@@H]1c2nnc(-c3ccccn3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: LOZJQVNFZDFQIJ-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 337.36, ALogP 2.7, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
InChIKey: RVCUMGFNZZXOKY-CYBMUJFWSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 351.39, ALogP 3, HBA 5, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)n1
InChIKey: UQPULIPFKDYVSO-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)nc1
InChIKey: VYOKXLPEPZLJFV-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1ccnc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3)c1
InChIKey: VGMVORMYEVYVFG-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): Cc1cccnc1-c1nnc2n1CCN(C(=O)c1ccc(F)cc1)C2
InChIKey: WYPPHWNOKDZWJK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 337.36, ALogP 2.44, HBA 5, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): O=C(c1ccc(F)cc1)N1CCn2c(nnc2-c2cccc(C(F)(F)F)n2)C1
InChIKey: YEIDLEQRGTVNQJ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 391.33, ALogP 3.15, HBA 5, HBD 0, PSA 63.91, QED 0.63
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)cs1
InChIKey: WXTKQYNUESPTFK-SNVBAGLBSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 357.41, ALogP 3.07, HBA 6, HBD 0, PSA 63.91, QED 0.71
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccccc4)n3)n2CCN1C(=O)c1ccc(F)cc1
InChIKey: FONDHAXAYFJYSI-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 419.49, ALogP 4.42, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cccc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: QJNHNXFWOFSZPP-MRXNPFEDSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 415.52, ALogP 4.59, HBA 6, HBD 0, PSA 63.91, QED 0.49
Compound (SMILES): Cc1cncc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: VWHSUJREXZPXOB-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(-c4ccc(F)cc4F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: ZSIQAOCNFRWDNJ-OAHLLOKOSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 519.6, ALogP 6.29, HBA 7, HBD 0, PSA 63.91, QED 0.28
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-CYBMUJFWSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin) by luciferase reporter assay in presence of NADPH regeneration system
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@H]3C)cs1
InChIKey: BWTVMVHFJRFVFO-ZDUSSCGKSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)C3)cs1
InChIKey: SSHIUOSPXKCYNW-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 407.52, ALogP 4.09, HBA 7, HBD 0, PSA 63.91, QED 0.51
Compound (SMILES): C[C@@H]1c2nnc(-c3csc(C(F)(F)F)n3)n2CCN1C(=O)c1ccc(-c2cccs2)cc1
InChIKey: OTGOCKFNIHTQCV-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 475.52, ALogP 5.37, HBA 7, HBD 0, PSA 63.91, QED 0.4
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)cs1
InChIKey: RMYVKGFVSAOUKW-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.61, ALogP 5.47, HBA 7, HBD 0, PSA 63.91, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)co1
InChIKey: GYGRAOHPQAELJF-OAHLLOKOSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 433.54, ALogP 5, HBA 7, HBD 0, PSA 77.05, QED 0.45
Compound (SMILES): Cc1csc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: WZHKQWSHHGMARO-CQSZACIVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.55, ALogP 4.66, HBA 7, HBD 0, PSA 63.91, QED 0.48
Compound (SMILES): Cc1noc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: MPIGZKVWBCATSN-GFCCVEGCSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity at recombinant human NK3R expressed in CHO cells assessed as inhibition of NKB-induced Ca2+ signaling by aequorin Ca2+ bioluminescence assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.47, ALogP 3.58, HBA 8, HBD 0, PSA 89.94, QED 0.52
Compound (SMILES): Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(-c4cccs4)cc2)[C@@H]3C)n1
InChIKey: DHRKQJQSMYHSPN-GFCCVEGCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 422.54, ALogP 4.05, HBA 8, HBD 0, PSA 76.8, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(NCc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1
InChIKey: PBHDCPWPSOSGGD-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of human DDR1 kinase domain (601 to 913 residues) expressed in Sf9 cells by enzymatic kinase assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 580.66, ALogP 5.9, HBA 6, HBD 3, PSA 85.52, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1
InChIKey: VAPBGCRAUJRZPO-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: LanthaScreen Eu Kinase Binding Assay: DDR1 binding activity was measured by the LanthaScreen (Registered trademark) Eu Kinase Binding Assay (manufactured by Life Technologies Corporation). A test compound and the Alexa Fluor (Registered trademark) 647-labeled Kinase Tracer 178 (manufactured by Life Technologies Corporation) were added to a mixture of DDR1 and the LanthaScreen (Registered trademark) Eu-anti-GST antibody. After reacting at room temperature for one hour, the fluorescence resonance energy transfer was measured. The 50% inhibitory concentration (IC50) was calculated from the inhibition rate relative to the test compound-free control.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 518, ALogP 3.83, HBA 5, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 375.47, ALogP 4.8, HBA 4, HBD 3, PSA 75.71, QED 0.52
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccc(F)cc1
InChIKey: IAEJLUQBMQLFKX-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 87.8 nM (pChEMBL 7.059999942779541)
Descriptors: MW 377.46, ALogP 5.24, HBA 3, HBD 2, PSA 55.48, QED 0.55
Compound (SMILES): CCC(CC)=C(c1ccc(O)cc1)c1ccc(OCCN)cc1
InChIKey: TUAAQIOXIVOMEY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 311.43, ALogP 4.35, HBA 3, HBD 2, PSA 55.48, QED 0.8
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: IJDOWHOPKTVVQU-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 358.49, ALogP 4.98, HBA 3, HBD 2, PSA 61.27, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(N)cc1)c1ccc(OCCN)cc1)c1ccc(O)cc1
InChIKey: HCWBEBHDRQKDTP-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 374.48, ALogP 4.68, HBA 4, HBD 3, PSA 81.5, QED 0.41
Compound (SMILES): NCCOc1ccc(/C(=C/c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: VYRYZZVHMBHTRR-CJLVFECKSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 331.42, ALogP 4.32, HBA 3, HBD 2, PSA 55.48, QED 0.66
Compound (SMILES): C/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: UFUKKOVHONBWKK-HAVVHWLPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.44, ALogP 4.71, HBA 3, HBD 2, PSA 55.48, QED 0.64
Compound (SMILES): NCCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: SFJFIRAZZLSDLG-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 393.91, ALogP 5.32, HBA 3, HBD 2, PSA 55.48, QED 0.4
Compound (SMILES): CCC/C(=C(/c1ccc(O)cc1)c1ccc(OCCN)cc1)c1ccccc1
InChIKey: XNGMUTOMPNQBLW-OCOZRVBESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.51
Compound (SMILES): NCCOc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: GIFUFGZIZISZHX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 653 nM (pChEMBL 6.179999828338623)
Descriptors: MW 407.51, ALogP 5.74, HBA 3, HBD 2, PSA 55.48, QED 0.38
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cncn2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: BRWXOOIUQMUMHI-OCOZRVBESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(/Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-IZHYLOQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C(\Cn2cnnc2)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: YDYQORQPBJHCOL-OCOZRVBESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 412.49, ALogP 3.98, HBA 6, HBD 2, PSA 86.19, QED 0.43
Compound (SMILES): NCCOc1ccc(/C(=C2\CCc3ccccc32)c2ccc(O)cc2)cc1
InChIKey: BPDCIVIJDYKPRW-WCWDXBQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
Descriptors: MW 357.45, ALogP 4.64, HBA 3, HBD 2, PSA 55.48, QED 0.7
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCCN)cc1)c1ccccc1
InChIKey: XRAVWADHQWKRJC-OCOZRVBESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 34.9 nM (pChEMBL 7.460000038146973)
Descriptors: MW 373.5, ALogP 5.49, HBA 3, HBD 2, PSA 55.48, QED 0.41
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccccc1
InChIKey: NSKWBORNQLSSGY-IZHYLOQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 357.5, ALogP 5.65, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): CC/C(=C(/c1ccc(O)cc1)c1ccc(CCCN)cc1)c1ccc(O)cc1
InChIKey: UWOPVWPBQVKOIN-IZHYLOQSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled ES2 from human recombinant ERalpha receptor after 2 hrs by fluorescence polarization assay
Measurement: EC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 373.5, ALogP 5.36, HBA 3, HBD 3, PSA 66.48, QED 0.49
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4ccc(C(=O)NCC5(N6CCOCC6)CCCCC5)cc34)cc2)CC1
InChIKey: LKZXAQZZOSZHLE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.69, ALogP 3.75, HBA 6, HBD 2, PSA 76.73, QED 0.52
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: VTYQURZUYOUAOK-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 452.56, ALogP 4.95, HBA 4, HBD 2, PSA 70.25, QED 0.43
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: IRGIWNWHHPMOLO-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 480.61, ALogP 5.58, HBA 4, HBD 2, PSA 70.25, QED 0.36
Compound (SMILES): CC[C@@H](NC(=O)c1ccc2[nH]nc(-c3ccc(OC4CCN(C)CC4)cc3)c2c1)c1ccccc1Cl
InChIKey: XEADJJXUBNVGAN-AREMUKBSSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 503.05, ALogP 6.24, HBA 4, HBD 2, PSA 70.25, QED 0.31
Compound (SMILES): O=C(CC1(N2CCOCC2)CCCCC1)Nc1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WRAAWGXBFIGQKT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 503.65, ALogP 4.43, HBA 6, HBD 2, PSA 82.72, QED 0.52
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4CCOCC4)cc3)c2c1
InChIKey: WROHCHCGJIWAPG-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 503.65, ALogP 3.83, HBA 6, HBD 2, PSA 82.72, QED 0.53
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccsc5)C5CCCC5)cc34)cc2)CC1
InChIKey: VKUZMCHROLFMPL-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 514.7, ALogP 6.68, HBA 5, HBD 2, PSA 70.25, QED 0.29
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCCC5)cc34)cc2)CC1
InChIKey: AMISYPQMTJLNGZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant AURKA (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.7, ALogP 6.43, HBA 5, HBD 2, PSA 70.25, QED 0.3
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(NC(=O)C(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: CQOOBCLBMYGVDE-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 509.65, ALogP 6.01, HBA 5, HBD 2, PSA 83.14, QED 0.32
Compound (SMILES): CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CCCC5)cc34)cc2)CC1
InChIKey: KTPMQAQBFZCIRN-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 509.65, ALogP 5.76, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: UPBYKYBKDRDENP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.6, ALogP 5.11, HBA 4, HBD 2, PSA 87.32, QED 0.33
Compound (SMILES): O=CN1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccn5)C5CC5)cc34)cc2)CC1
InChIKey: GXKIHPXGVQZMIN-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 495.58, ALogP 4.51, HBA 5, HBD 2, PSA 100.21, QED 0.35
Compound (SMILES): CN(C)CC(=O)N1CCC(Oc2ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc2)CC1
InChIKey: WGEHOPBYUQXTMK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 using BFC as substrate preincubated for 10 mins followed by enzyme/substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 551.69, ALogP 5.04, HBA 5, HBD 2, PSA 90.56, QED 0.3
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccccc5)C5CC5)cc34)cc1)C2
InChIKey: IYBGHBZUXSMOKI-FCEYLIBWSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 506.65, ALogP 6.12, HBA 4, HBD 2, PSA 70.25, QED 0.32
Compound (SMILES): O=CN1[C@@H]2CC[C@H]1C[C@@H](Oc1ccc(-c3n[nH]c4ccc(C(=O)NC(c5ccsc5)C5CCC5)cc34)cc1)C2
InChIKey: LZDFYIUMEZAQLX-WBFMPTLQSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 540.69, ALogP 6.09, HBA 5, HBD 2, PSA 87.32, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)c1ccc2[nH]nc(-c3ccc(O[C@H]4C[C@H]5CC[C@@H](C4)N5C=O)cc3)c2c1)c1ccccn1
InChIKey: XTULNCWAJUYUIA-PNTNLKMUSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 537.66, ALogP 5.67, HBA 5, HBD 2, PSA 100.21, QED 0.27
Compound (SMILES): O=C(NCC1(N2CCOCC2)CCCCC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: LZKFDPIUYGTKHZ-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 529.69, ALogP 4.36, HBA 6, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): O=C(N[C@H](c1ccccc1F)C1CC1)c1ccc2[nH]nc(-c3ccc(N4C5CCC4COC5)cc3)c2c1
InChIKey: AFPQNJFINOFINI-BSYJTBJZSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.59, ALogP 5.62, HBA 4, HBD 2, PSA 70.25, QED 0.36