lovingscience/chembl-v37-raw-activities huggingface dataset:
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 < 10000 nM (pChEMBL 5)
Descriptors: MW 377.8, ALogP 3.49, HBA 5, HBD 1, PSA 68.12, QED 0.86
Compound (SMILES): CCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: VKDDTXQJPLLFCH-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 = 29.51 nM (pChEMBL 7.53000020980835)
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(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 = 125.89 nM (pChEMBL 6.900000095367432)
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)CSC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: IZKWODIPMUCFIS-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 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 424.29, ALogP 4.27, HBA 5, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): CCC1(CC)OCC2=NC3=C(C(=O)COC3)C(c3ccc(F)c(Br)c3)C2=C1O
InChIKey: SLZOJGPZEAUGSZ-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 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 450.3, ALogP 4.38, HBA 5, HBD 1, PSA 68.12, QED 0.74
Compound (SMILES): CC[C@H]1OCC2=C(C1=O)[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCC1=N2
InChIKey: AMNIWOGJSGRPMO-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 = 1023.29 nM (pChEMBL 5.989999771118164)
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-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 = 169.82 nM (pChEMBL 6.769999980926514)
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 = 851.14 nM (pChEMBL 6.070000171661377)
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 = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 377.8, ALogP 3.84, HBA 5, HBD 1, PSA 68.12, QED 0.87
Compound (SMILES): CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)CSC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: IZKWODIPMUCFIS-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 424.29, ALogP 4.27, HBA 5, HBD 1, PSA 58.89, QED 0.77
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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.25, ALogP 3.6, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): C[C@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: OCJYJJSGANKJAI-UHLUBPPHSA-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 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 394.2, ALogP 3.17, 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 = 2951.21 nM (pChEMBL 5.53000020980835)
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 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 380.17, ALogP 2.78, HBA 5, HBD 1, PSA 68.12, QED 0.81
Compound (SMILES): C[C@@H]1OCC(=O)C2=C1N=C1COC(O)=C1[C@@H]2c1ccc(F)c(Br)c1
InChIKey: OCJYJJSGANKJAI-CPFSXVBKSA-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 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 394.2, ALogP 3.17, HBA 5, HBD 1, PSA 68.12, QED 0.79
Compound (SMILES): CC1(C)OCC(=O)C2=C1N=C1COC(O)=C1C2c1ccc(F)c(Br)c1
InChIKey: YUEAIGYBOUGUDY-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 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: ZQCQFIFTSDGLPN-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 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 436.28, ALogP 4.19, HBA 5, HBD 1, PSA 68.12, QED 0.77
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 15 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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/c1cccc2ccccc12
InChIKey: ULGBLRQVUYBYQK-WUKNDPDISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 3.14, HBA 5, HBD 3, PSA 105.44, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc2c1CCCC2
InChIKey: NYJNCMKWSNJZSM-WUKNDPDISA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.31, ALogP 2.87, HBA 5, HBD 3, PSA 105.44, QED 0.72
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 = 5623.41 nM (pChEMBL 5.25)
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 15 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 15 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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/c1ccc([N+](=O)[O-])cc1
InChIKey: WGDRKGIORBVJCJ-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 = 40000 nM (pChEMBL 4.400000095367432)
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/c1ccccc1O
InChIKey: NMUKEYNAORQEIT-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 = 2500 nM (pChEMBL 5.599999904632568)
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/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 15 uM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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/c1ccccc1C(=O)O
InChIKey: OSFJVKMQBRMWJJ-BUHFOSPRSA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)O)c1
InChIKey: QJCGRMZIBAHDTD-BUHFOSPRSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
InChIKey: NCWCSLXGDWIAIT-BUHFOSPRSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
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 15 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: YCCWPJKUJHZBMA-SETSBSEESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.44, ALogP 5.49, HBA 5, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CCCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: GLGFUMDYDHOFDP-GBXCKJPGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.37, ALogP 3.97, HBA 5, HBD 1, PSA 104.95, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)CCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: VLAKGWWGUVHWPD-YADARESESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.35, ALogP 3.49, HBA 5, HBD 1, PSA 122.02, QED 0.61
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)O)cc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LYDRSMBADUZQIU-WNCULLNHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.45, ALogP 4.19, HBA 6, HBD 1, PSA 139.09, QED 0.43
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CNCC2c1ccc(C#N)cc1
InChIKey: XEANMEGOYUBDBY-UUSAFJCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.28, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: XYVGXDQZIPFLPB-RPLLCQBOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.41, ALogP 5.3, HBA 4, HBD 0, PSA 67.65, QED 0.45
Compound (SMILES): CC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIKey: UNSPTWPYUISLGN-XUZZJYLKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.39, ALogP 4.76, HBA 4, HBD 0, PSA 67.65, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12CN(Cc1cc(C(=O)O)cs1)C[C@@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-GJZUVCINSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: MCNILTQMLDZWKD-FREGXXQWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05362
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.45, ALogP 5.85, HBA 5, HBD 0, PSA 80.54, QED 0.29
Compound (SMILES): O=C(O)CCNC(=O)c1cccc(C(=O)Nc2ccc3c(c2)CNCC3)c1
InChIKey: MPYXISYAFIYYRD-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 367.41, ALogP 1.79, HBA 4, HBD 4, PSA 107.53, QED 0.62
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 rich plasma
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
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 rich plasma
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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-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 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 503.56, ALogP 3.55, HBA 6, HBD 4, PSA 125.99, QED 0.35
Compound (SMILES): O=C(O)CCNC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1
InChIKey: VGPKJRDGGNBIGH-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 = 32 nM (pChEMBL 7.5)
Descriptors: MW 412.4, ALogP 1.7, HBA 6, HBD 4, PSA 150.67, QED 0.4
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1)c1ccccc1
InChIKey: JCOVTLVBRHTAIH-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 488.5, ALogP 3.44, HBA 6, HBD 4, PSA 150.67, QED 0.28
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1
InChIKey: FWTBEVQUAGZEME-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 518.53, ALogP 3.45, HBA 7, HBD 4, PSA 159.9, QED 0.25
Compound (SMILES): COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1OC
InChIKey: GXEBJYPYNMZCSZ-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 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 548.55, ALogP 3.46, HBA 8, HBD 4, PSA 169.13, QED 0.22
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 15 uM ATP
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
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/c1cccc2ccccc12
InChIKey: ULGBLRQVUYBYQK-WUKNDPDISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 252.28, ALogP 3.14, HBA 5, HBD 3, PSA 105.44, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc2c1CCCC2
InChIKey: NYJNCMKWSNJZSM-WUKNDPDISA-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 256.31, ALogP 2.87, HBA 5, HBD 3, PSA 105.44, QED 0.72
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 15 uM ATP
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
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 15 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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/c1ccc([N+](=O)[O-])cc1
InChIKey: WGDRKGIORBVJCJ-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 = 40000 nM (pChEMBL 4.400000095367432)
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/c1ccccc1O
InChIKey: NMUKEYNAORQEIT-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 = 2500 nM (pChEMBL 5.599999904632568)
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/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 15 uM ATP
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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/c1ccccc1C(=O)O
InChIKey: OSFJVKMQBRMWJJ-BUHFOSPRSA-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 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc(C(=O)O)c1
InChIKey: QJCGRMZIBAHDTD-BUHFOSPRSA-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 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccc(C(=O)O)cc1
InChIKey: NCWCSLXGDWIAIT-BUHFOSPRSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.23, ALogP 1.69, HBA 6, HBD 4, PSA 142.74, QED 0.61
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 15 uM ATP
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 232.25, ALogP 1.48, HBA 6, HBD 4, PSA 125.67, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: YCCWPJKUJHZBMA-SETSBSEESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 570.44, ALogP 5.49, HBA 5, HBD 0, PSA 97.61, QED 0.3
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(CCCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: GLGFUMDYDHOFDP-GBXCKJPGSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 501.37, ALogP 3.97, HBA 5, HBD 1, PSA 104.95, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)CCC(=O)O)C[C@H]2c1ccc(C#N)cc1
InChIKey: VLAKGWWGUVHWPD-YADARESESA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 515.35, ALogP 3.49, HBA 5, HBD 1, PSA 122.02, QED 0.61
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(S(=O)(=O)c1ccc(C(=O)O)cc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: LYDRSMBADUZQIU-WNCULLNHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 599.45, ALogP 4.19, HBA 6, HBD 1, PSA 139.09, QED 0.43
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CNCC2c1ccc(C#N)cc1
InChIKey: XEANMEGOYUBDBY-UUSAFJCLSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.28, ALogP 3.39, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1cc(C(=O)O)cs1)C[C@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-BKMJKUGQSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccccc1)C[C@H]2c1ccc(C#N)cc1
InChIKey: XYVGXDQZIPFLPB-RPLLCQBOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 505.41, ALogP 5.3, HBA 4, HBD 0, PSA 67.65, QED 0.45
Compound (SMILES): CC(C)CN1C[C@@H](c2ccc(C#N)cc2)[C@]2(C1)C(=O)N(c1cc(Cl)cc(Cl)c1)C(=O)N2C
InChIKey: UNSPTWPYUISLGN-XUZZJYLKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471.39, ALogP 4.76, HBA 4, HBD 0, PSA 67.65, QED 0.6
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@@]12CN(Cc1cc(C(=O)O)cs1)C[C@@H]2c1ccc(C#N)cc1
InChIKey: NXNKJLOEGWSJGI-GJZUVCINSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 555.44, ALogP 5.06, HBA 6, HBD 1, PSA 104.95, QED 0.44
Compound (SMILES): CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(Cc1ccc3ncccc3c1)C[C@H]2c1ccc(C#N)cc1
InChIKey: MCNILTQMLDZWKD-FREGXXQWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05107
Assay: Inhibition of LFA1-mediated adhesion of T cell to HUVEC
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.45, ALogP 5.85, HBA 5, HBD 0, PSA 80.54, QED 0.29
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: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
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: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2NS(C)(=O)=O
InChIKey: IIGBHFJNVWQBMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 377.9, ALogP 2.99, HBA 4, HBD 2, PSA 85.08, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-UZYORVLWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZAKACLKQLDVSMU-ISBPOBPSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alphaMSH from human MC4 receptor expressed in HEK293 cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 847.04, ALogP 0.01, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZZZHHTWJWSPUNA-LTKISJOXSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 853.99, ALogP -1.09, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)N(CCCCN=C(N)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: DKHPVUADMFUYGQ-XLIVJYPCSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-alphaMSH from human MC3 receptor expressed in HEK293 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 868.01, ALogP -0.7, HBA 9, HBD 10, PSA 317.77, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(=O)N(CCCCN=C(N)N)[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: ZFJZCYUIZDSFDI-RKGCBODKSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]NDP-alphaMSH from human MC5 receptor expressed in HEK293 cells
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 897.1, ALogP 1.16, HBA 10, HBD 9, PSA 288.67, QED 0.03
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccccc2)cc1
InChIKey: VXXLDNDRHRHGOU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of adenosine kinase in intact cells assessed as adenosine phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 314.39, ALogP 3.19, HBA 4, HBD 1, PSA 55.04, QED 0.74
Compound (SMILES): CN1CCC(Oc2cccc3ncnc(Nc4c(Cl)ccc5c4OCO5)c23)CC1
InChIKey: CNYPBGCIPQWFIF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.88, ALogP 4.23, HBA 7, HBD 1, PSA 68.74, QED 0.69
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCO4)ncnc2c1
InChIKey: MKPLAMMDMLMBRI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 408.46, ALogP 3.58, HBA 8, HBD 1, PSA 77.97, QED 0.69
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCN(C)CC4)cc(OC4CCOCC4)c23)c1
InChIKey: KSOSADFISSODEE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 542.08, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.37
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3ccc(OCCCN4CCN(C)CC4)c(OC4CCOCC4)c23)c1
InChIKey: KBCWPJVPGXBFTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Antiproliferative activity against mouse NIH3T3 cell line transfected with c-SRC
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 542.08, ALogP 4.61, HBA 9, HBD 1, PSA 81.21, QED 0.37
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: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 408.22, ALogP 3.56, HBA 5, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): COC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1
InChIKey: AROMYTJMBCYGNX-ZIAGYGMSSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 424.22, ALogP 2.79, HBA 6, HBD 1, PSA 77.35, QED 0.81
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2N
InChIKey: UEGRKPLAHWHWQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 299.81, ALogP 3.4, HBA 3, HBD 2, PSA 64.93, QED 0.73
Compound (SMILES): COc1cc(OC2CCN(C)CC2)c2c(Nc3cccc4c3OCCO4)ncnc2c1
InChIKey: XKHSUSZUHQRZFF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 3.63, HBA 8, HBD 1, PSA 77.97, QED 0.67
Compound (SMILES): CC(C)Oc1cc(OCCN2CCOCC2)cc2ncnc(Nc3c(Cl)ccc4c3OCO4)c12
InChIKey: BCHOPQZXYFIQMM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 486.96, ALogP 4.25, HBA 9, HBD 1, PSA 87.2, QED 0.5
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: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.28, ALogP 4.34, HBA 5, HBD 1, PSA 68.12, QED 0.75
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WQSCKYAATADRBI-LOWSNRHLSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 1061.25
Compound (SMILES): CN(C)c1ccc(C#Cc2ncnc(N)c2-c2ccc3c(c2)OCO3)cc1
InChIKey: YNSXIRPJVJKRSO-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibition of human cytosolic AK
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 358.4, ALogP 2.92, HBA 6, HBD 1, PSA 73.5, QED 0.71
Compound (SMILES): CC(=O)N1CCN(CCOc2cc(OC(C)C)c3c(Nc4c(F)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: ODKPHHJCMRKOPX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 511.55, ALogP 3.57, HBA 9, HBD 1, PSA 98.28, QED 0.49
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: Q14654
Assay: Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cells by FLIPR assay
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 438.71, ALogP 4.46, HBA 5, HBD 1, PSA 68.12, QED 0.76
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2
InChIKey: GRHPZPXUMGBOHN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 299.81, ALogP 3.25, HBA 3, HBD 2, PSA 50.94, QED 0.78
Compound (SMILES): CC12CC3Cc4nc5cc(Cl)ccc5c(N)c4C(C1)C3N2S(C)(=O)=O
InChIKey: GIBJSDQKBFLJLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocyte AChE after 45 mins
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 377.9, ALogP 2.92, HBA 4, HBD 1, PSA 76.29, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c23)c1
InChIKey: UDMCXVWGJLMNDD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 428.92, ALogP 4.52, HBA 7, HBD 1, PSA 68.74, QED 0.62
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCO2
InChIKey: LNJYPLCGMKINCO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 478.55, ALogP 4.13, HBA 9, HBD 1, PSA 87.2, QED 0.51
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: Q14654
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: Q14654
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: Q14654
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): Clc1ccc2c(c1Nc1ncnc3cc(OCCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: HLILQABBLFGERM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.02, ALogP 5.18, HBA 9, HBD 1, PSA 87.2, QED 0.38
Compound (SMILES): Clc1ccc2c(c1Nc1ncnc3cccc(Oc4ccncc4)c13)OCO2
InChIKey: PHAAIKAANHPKFM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 392.8, ALogP 4.94, HBA 7, HBD 1, PSA 78.39, QED 0.53
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: Q14654
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): COc1cc(OC2CCN(C)CC2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: VVKSFHCTJLSWTD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 442.9, ALogP 4.24, HBA 8, HBD 1, PSA 77.97, QED 0.63
Compound (SMILES): COc1cc(Oc2ccncc2)c2c(Nc3c(Cl)ccc4c3OCO4)ncnc2c1
InChIKey: WERIFZUGFNVEFZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 422.83, ALogP 4.95, HBA 8, HBD 1, PSA 87.62, QED 0.48
Compound (SMILES): CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: OUKYUETWWIPKQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 542.04, ALogP 3.94, HBA 10, HBD 1, PSA 90.44, QED 0.45
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: Q14654
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: Q14654
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: Q14654
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: Q14654
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: Q14654
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): Clc1ccc2c(c1Nc1ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c13)OCO2
InChIKey: QPKZNXSXCNZSDC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.99, ALogP 4.79, HBA 9, HBD 1, PSA 87.2, QED 0.46
Compound (SMILES): CN1CCN(CCCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1
InChIKey: NNTCPBYVAUSUOH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 556.06, ALogP 4.33, HBA 10, HBD 1, PSA 90.44, QED 0.38
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: Q14654
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): Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: ZBNZXTGUTAYRHI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin)
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 488.02, ALogP 3.31, HBA 9, HBD 3, PSA 106.51, QED 0.47
Compound (SMILES): c1cc(Nc2ncnc3cc(OCCN4CCCC4)cc(OC4CCOCC4)c23)c2c(c1)OCCO2
InChIKey: MNYUDSXBPUCGII-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 492.58, ALogP 4.18, HBA 9, HBD 1, PSA 87.2, QED 0.5
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: Q14654
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): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/I)c1)N2
InChIKey: AHEMMEONOCHONP-DBUDALRPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.26, ALogP 3.49, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(/C=C/Br)c1)N2
InChIKey: HRJQWACHSNEZEE-DBUDALRPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]RTI-55 from human DAT
Measurement: Ki = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 350.26, ALogP 3.45, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): COc1ccc(Cl)c(Nc2ncnc3cc(OCCCN4CCOCC4)cc(OC4CCCCC4)c23)c1
InChIKey: PVCJFQPSQDXYBC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 527.07, ALogP 5.85, HBA 8, HBD 1, PSA 77.97, QED 0.33