lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: MZNGBOXGRZTNNC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 377.8, ALogP 3.49, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: HWVZWJAOPCCHNQ-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 483.16, ALogP 4.57, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: GISCUQUOMQBZMT-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.8, ALogP 3.84, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC[C@@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: YGSHVUGVSPRNFI-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.25, ALogP 3.44, HBA 5, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): O=C1COCC2=C1C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AGONOBBCSZYGHI-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 380.17, ALogP 2.78, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: MCQVKUSFTJLOFU-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 418.29, ALogP 3.77, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/cyclin A (unknown origin) using GST-CTD and gamma-32P-ATP as substrate incubated for 5 min by Differential scanning fluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1
InChIKey: OCNALRIBAIFGLP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.5, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: VHKHAQYPTPVIAP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.53, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: KCPZTHQHJHVUCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet rich plasma
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 503.56, ALogP 3.55, HBA 6, HBD 4, PSA 125.99, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured rhodanese refolding by measuring rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: RSSKZVHNFBBSSO-FUXBKTLASA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1
InChIKey: QMKBSZUODNVGBF-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC1(C)OCC2=C(C1=O)C(c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: GJIJECXLJGLDOJ-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: PIRPMAZXSSPTGR-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1
InChIKey: SFRJZUUWOHSDKB-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC[C@@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-UONOGXRCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1
InChIKey: WLRALWDNXQLRMA-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: MZNGBOXGRZTNNC-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.8, ALogP 3.49, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Br)c1
InChIKey: HWVZWJAOPCCHNQ-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 483.16, ALogP 4.57, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: UTHUTBNOTJCXJO-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): CCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Cl)c1
InChIKey: GISCUQUOMQBZMT-HUUCEWRRSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 377.8, ALogP 3.84, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC[C@@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: NEFOAUFJRACOBK-JKSUJKDBSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(I)c1
InChIKey: YGSHVUGVSPRNFI-HZPDHXFCSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.25, ALogP 3.44, HBA 5, HBD 1, PSA 68.12, QED 0.67
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(C)c(Br)c1
InChIKey: MCQVKUSFTJLOFU-IAGOWNOFSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60706
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 418.29, ALogP 3.77, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant human CDK9/cyclin T1 using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 90 mins by fluorescence assay relative to control
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL kinase (unknown origin)
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1)c1ccccc1
InChIKey: OCNALRIBAIFGLP-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.5, ALogP 3.53, HBA 4, HBD 4, PSA 107.53, QED 0.45
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: VHKHAQYPTPVIAP-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Displacement of FITC-Fg from integrin alpha2beta3 receptor expressed in human activated platelets
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 473.53, ALogP 3.54, HBA 5, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: KCPZTHQHJHVUCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at FITC-tagged alpha3beta3 integrin in human platelet assessed as reduction of ADP-induced platelet aggregation
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.56, ALogP 3.55, HBA 6, HBD 4, PSA 125.99, QED 0.35
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant human CDK2/cyclin A using Ulight-CFFKNIVTPRTPPPSQGK-amide as substrate after 15 mins by fluorescence assay relative to control
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O
InChIKey: QAQJMLQRFWZOBN-LAUBAEHRSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Rosetta(DE3) assessed as reduction in HSP60/HSP10-mediated denatured MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 40 to 60 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 414.54, ALogP 4.62, HBA 7, HBD 3, PSA 113.29, QED 0.23
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-QHCPKHFHSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of BCR-ABL (unknown origin)
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CC(CO)/N=C(\N)c1c(O)nsc1Nc1ccc(Oc2ccccc2)cc1
InChIKey: QDWSVWMOWVHELW-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70 S6 kinase
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.46, ALogP 3.47, HBA 7, HBD 4, PSA 112.99, QED 0.37
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4/Cyclin D1 in presence of 100 uM ATP
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/Cyclin H in presence of 100 uM ATP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIKey: NHWDCHTVLMYOHN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 390.54, ALogP 4.43, HBA 6, HBD 1, PSA 49.22, QED 0.71
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T1 in presence of 100 uM ATP
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Ribosomal protein S6 kinase (P70S6K) (PROTEIN COMPLEX), Homo sapiens
UniProt: P23443
Assay: Inhibition of P70S6K
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/cyclin B (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: YVUQSNJEYSNKRX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: O94782
Assay: Inhibition of human USP1/UAF1 complex using Ub-Rho as substrate by qHTS assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.56, ALogP 5.86, HBA 3, HBD 1, PSA 41.03, QED 0.37
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: BCR/ABL1 (CHIMERIC PROTEIN), Mus musculus
UniProt: Q6PAJ1
Assay: Inhibition of native BCR-ABL T315I mutant autophosphorylation in mouse BaF3 cells incubated for 6 hrs by immunoblot analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) using GST-CTD and gamma-32P-ATP as substrate incubated for 5 min by Differential scanning fluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1
InChIKey: BLXRKDXUWQFGAW-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.22, ALogP 1.99, HBA 5, HBD 3, PSA 105.44, QED 0.65
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1[N+](=O)[O-]
InChIKey: IXYLIAXCCAHPJQ-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc([N+](=O)[O-])c1
InChIKey: KNSDLOIIFWEGLS-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 247.22, ALogP 1.9, HBA 7, HBD 3, PSA 148.58, QED 0.43
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(O)c1
InChIKey: WELGNMVJTNYIRH-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccccc1CO
InChIKey: LOTUARPYXHNGEY-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 15 uM ATP
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/Cyclin E in presence of 100 uM ATP
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A in presence of 100 uM ATP
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(O)cc1
InChIKey: AYZRKFOEZQBUEA-OUKQBFOZSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by differential scanning fluorimetry assay
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 218.22, ALogP 1.7, HBA 6, HBD 4, PSA 125.67, QED 0.57
Compound (SMILES): CCOCn1cc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)NC2)c2ccccc21
InChIKey: QEIHPMKEVRZNEO-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 422.48, ALogP 3.7, HBA 6, HBD 1, PSA 70.95, QED 0.6
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: CPWSAJBBZKPYRF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.51, ALogP 4.09, HBA 6, HBD 1, PSA 70.95, QED 0.58
Compound (SMILES): COc1cc(C2=C(c3cn(COC(C)(C)C)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: ZFKGDYZACMFEDS-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of human recombinant EPHB4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 1, PSA 70.95, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3cn(COc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: GCWMGQFAGIVZCJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant SRC
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 470.53, ALogP 4.74, HBA 6, HBD 1, PSA 70.95, QED 0.4
Compound (SMILES): COc1cc(C2=C(c3cn(COCc4ccccc4)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: PRGQUWCDXPFMCG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human recombinant VEGFR2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.55, ALogP 4.88, HBA 6, HBD 1, PSA 70.95, QED 0.37
Compound (SMILES): COc1cc(C2=C(c3cn(CC(O)CO)c4ccccc34)CNC2=O)cc(OC)c1OC
InChIKey: XEPJRQDBXHUPBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of human recombinant SAK
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 438.48, ALogP 2.06, HBA 7, HBD 3, PSA 102.18, QED 0.5
Compound (SMILES): COc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc(OC)c1OC
InChIKey: DUPIINAVKMGMHG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of human recombinant FAK
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.43, ALogP 3.24, HBA 5, HBD 1, PSA 61.72, QED 0.74
Compound (SMILES): COC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UKHFPVCOXBJPIN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for its activity to inhibit the binding of [125I]CCK-33 to Cholecystokinin type B receptor in guinea pig brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 226.24, ALogP 2.5, HBA 3, HBD 1, PSA 54.98, QED 0.65
Compound (SMILES): NC1=N[C@H](O)[C@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO
InChIKey: CFMYXEVWODSLAX-QOZOJKKESA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Inhibition of voltage-gated Na channel 1.6 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 319.27, ALogP -5.52, HBA 11, HBD 8, PSA 190.25, QED 0.23
Compound (SMILES): COc1ccc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2)cc1
InChIKey: XIOUIJRUBUIKSA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 304.35, ALogP 3.22, HBA 2, HBD 2, PSA 54.12, QED 0.78
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2)cc1
InChIKey: OFLIHYXEJVKHNC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of human recombinant TIE2
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 318.38, ALogP 3.23, HBA 3, HBD 1, PSA 43.26, QED 0.81
Compound (SMILES): COCc1c(C(=O)OC(C)C)ncc2[nH]c3ccc(OCc4ccccc4)cc3c12
InChIKey: RLFKILXOLJVUNF-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.47, ALogP 5.01, HBA 5, HBD 1, PSA 73.44, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: KOVRZNUMIKACTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 240.26, ALogP 2.89, HBA 3, HBD 1, PSA 54.98, QED 0.7
Compound (SMILES): CCCOc1cc2c(cn1)[nH]c1ccccc12
InChIKey: LPAODQAWVMEXKR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 226.28, ALogP 3.5, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Nc1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: DTVBJIVUGSOZDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.72, ALogP 3.43, HBA 2, HBD 2, PSA 58.88, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc2n1CCC2
InChIKey: VARHXCYGZKSOOO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 186.21, ALogP 1.34, HBA 3, HBD 0, PSA 34.89, QED 0.62
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCC(C)C)cc1
InChIKey: RLLSCGRLMPJHDQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BChE using BTC iodide as substrate preincubated for 4.5 mins followed by substrate addition measured after 2.5 mins by Ellman's method
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 421.59, ALogP 5.55, HBA 4, HBD 0, PSA 47.36, QED 0.43
Compound (SMILES): Cn1c(N(Cc2ccc(C(=O)Nc3nnn[nH]3)cc2)[C@H]2CC[C@H](C(C)(C)C)CC2)nc2cc(C(F)(F)F)ccc21
InChIKey: WSMJMACKNHBKSD-XUTJKUGGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 554.62, ALogP 5.97, HBA 7, HBD 2, PSA 104.62, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
InChIKey: OTKJDMGTUTTYMP-ZWKOTPCHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 301.52, ALogP 4.15, HBA 3, HBD 3, PSA 66.48, QED 0.38
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: RFSFIDGEFVXSQM-OUKQBFOZSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of Flt4
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 417.45, ALogP 5.06, HBA 6, HBD 1, PSA 72.7, QED 0.46
Compound (SMILES): CCCC(CCC)C(=O)OCC1(CO)C/C(=C\c2cn(C)c3ccccc23)C(=O)O1
InChIKey: SIWILCBNYOGJQH-LDADJPATSA-N
Target: RAS guanyl-releasing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95267
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from RasGRP1 (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 413.51, ALogP 4, HBA 6, HBD 1, PSA 77.76, QED 0.5