lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Nc2cccc(C(=O)O)c2)cc1
InChIKey: PFABVCLRTFWWEY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 by fluorimetric method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 227.26, ALogP 3.44, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): COCC(=O)N[C@H]1Cc2cc3c(c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O)OCOC3
InChIKey: FJGOVJXGOUSTAU-DHUJRADRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in BHK cells
Measurement: Ki = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 671.84, ALogP 3.31, HBA 9, HBD 2, PSA 118.83, QED 0.33
Compound (SMILES): COCC(=O)N[C@H]1Cc2ccc(OC)c(c2)Cc2ccc(cc2)Oc2cccc(c2)CN(CCCN2CCN(CCCN)CC2)C1=O
InChIKey: QXSMBSQHYONEJF-UMSFTDKQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from human MC1 receptor expressed in BHK cells
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 643.83, ALogP 3.45, HBA 8, HBD 2, PSA 109.6, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: LTWASHNAFBXXCC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 458.52, ALogP 3.74, HBA 5, HBD 6, PSA 126.48, QED 0.22
Compound (SMILES): O=C(NCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: FNPVKSFPBMSPGW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 472.55, ALogP 3.42, HBA 5, HBD 6, PSA 126.48, QED 0.21
Compound (SMILES): O=C(NCCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: CMOUJJXISYBJJA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 486.57, ALogP 3.46, HBA 5, HBD 6, PSA 126.48, QED 0.19
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: PVLWTNWXLAPXJE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 500.6, ALogP 3.85, HBA 5, HBD 6, PSA 126.48, QED 0.17
Compound (SMILES): NC(=O)c1cccc(CNC(=O)Nc2cccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)c1
InChIKey: MRCYQSIJZLOQPB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 515.57, ALogP 2.52, HBA 6, HBD 7, PSA 169.57, QED 0.16
Compound (SMILES): COc1ccccc1CNC(=O)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: XPPGERQSEMHJHQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 502.57, ALogP 3.43, HBA 6, HBD 6, PSA 135.71, QED 0.18
Compound (SMILES): O=C(NCc1ccc(F)cc1)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: REXUUKCAGPTANY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 490.54, ALogP 3.56, HBA 5, HBD 6, PSA 126.48, QED 0.2
Compound (SMILES): O=C(NCc1c(Cl)cccc1Cl)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: AGRBGRIZVSNPBG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 541.44, ALogP 4.73, HBA 5, HBD 6, PSA 126.48, QED 0.17
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)NC(c1ccccc1)c1ccccc1
InChIKey: RHAYOMZUUNTCTB-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 548.64, ALogP 5.01, HBA 5, HBD 6, PSA 126.48, QED 0.14
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)Nc1ccccc1-c1ccccc1
InChIKey: XWOZZFOEVKMVJC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 534.62, ALogP 5.41, HBA 5, HBD 6, PSA 126.48, QED 0.14
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
InChIKey: SLSJSGIMTCBNJK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 530.67, ALogP 4.44, HBA 5, HBD 6, PSA 126.48, QED 0.23
Compound (SMILES): O=C(Nc1cccc(CCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)Nc1cccc(Oc2ccccc2)c1
InChIKey: JFKRRSJQKDTYKH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 550.62, ALogP 5.54, HBA 6, HBD 6, PSA 135.71, QED 0.13
Compound (SMILES): Cc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: GKODQHNPXIVYCV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by fluorescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.37, ALogP 2.04, HBA 6, HBD 0, PSA 77.74, QED 0.74
Compound (SMILES): COc1ccc(-n2nnnc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MXUVLAFSNJIUJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 330.37, ALogP 1.74, HBA 7, HBD 0, PSA 86.97, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(F)cc2)cc1
InChIKey: CMDVIXPVUCWVBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 by fluorescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.33, ALogP 1.87, HBA 6, HBD 0, PSA 77.74, QED 0.74
Compound (SMILES): CC(C)(C)CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)C2CCCCC2)C(C)(C)C)CSC1(C)C
InChIKey: TYSYRSXMGJNKKR-APNLASKRSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 35.8 nM (pChEMBL 7.449999809265137)
Descriptors: MW 659.94, ALogP 3.36, HBA 7, HBD 5, PSA 153.86, QED 0.24
Compound (SMILES): CCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)NCC(C)(C)C)C(C)(C)C)[C@@H](C)CC
InChIKey: NDFWOCCDNUOQEZ-YPUBVPDKSA-N
Target: Protease (SINGLE PROTEIN), Human T-cell leukemia virus type I
UniProt: Q82134
Assay: Inhibition of HTLV-1 protease L40I mutant by fluorimetric assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 703.99, ALogP 3.78, HBA 7, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(=O)O
InChIKey: RIUDRKHGFDAKPO-WWWYWCMOSA-N
Target: Oxoeicosanoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS5
Assay: Agonist activity at 5-oxo-ETE receptor in human neutrophils assessed as stimulation of ca2+ mobilization
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 334.46, ALogP 4.37, HBA 3, HBD 2, PSA 74.6, QED 0.28
Compound (SMILES): O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4cc(O)c(O)cc4-c4c(O)cc(/C=C/c5ccc(O)c(O)c5)oc4=O)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1
InChIKey: KAEWYNFUJFCGQA-UPSVAIHWSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus enoyl-ACP reductase assessed as increase of NADPH level
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 734.62, ALogP 5.46, HBA 15, HBD 8, PSA 261.7, QED 0.09
Compound (SMILES): O=c1cc(O)cc([C@H]2c3c(cc(/C=C/c4ccc(O)c(O)c4)oc3=O)O[C@@H]2c2ccc(O)c(O)c2)o1
InChIKey: CGMQDMKDINCGOB-NJYVMNEESA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus enoyl-ACP reductase assessed as increase of NADPH level
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.42, ALogP 3.56, HBA 10, HBD 5, PSA 170.8, QED 0.27
Compound (SMILES): Clc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCCCC3)c12
InChIKey: DTXDJDQSFFMTPD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 415.01, ALogP 5.99, HBA 5, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): Clc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCOCC3)c12
InChIKey: QBHAJJXATBVYEO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.98, ALogP 4.84, HBA 6, HBD 0, PSA 43.18, QED 0.6
Compound (SMILES): CC(=O)N[C@@H]1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)C1
InChIKey: ROUPZODBFCCUFW-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 474.03, ALogP 3.95, HBA 7, HBD 1, PSA 72.28, QED 0.59
Compound (SMILES): OC[C@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: TYTSMIBSPRJKRV-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447, ALogP 4.2, HBA 7, HBD 1, PSA 63.41, QED 0.61
Compound (SMILES): O=C(O)C1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: KWOKALIQPMDDRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.99, ALogP 4.29, HBA 7, HBD 1, PSA 80.48, QED 0.59
Compound (SMILES): NC(=O)CNC(=O)[C@@H]1CCCN1Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: VGJZMJBUVPQDLE-IBGZPJMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 517.06, ALogP 2.81, HBA 8, HBD 2, PSA 115.37, QED 0.48
Compound (SMILES): COCCN(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: SIRPBJFQIJRLJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 434.99, ALogP 4.32, HBA 7, HBD 0, PSA 52.41, QED 0.53
Compound (SMILES): CN(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: JUDSYBPGVVSXKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.97, ALogP 3.66, HBA 7, HBD 1, PSA 63.41, QED 0.63
Compound (SMILES): COCCN(Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1)S(C)(=O)=O
InChIKey: ALKLMHCIYFJFNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 499.06, ALogP 3.65, HBA 8, HBD 0, PSA 86.55, QED 0.45
Compound (SMILES): CS(=O)(=O)N(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: BGLWQDIXRWKLSN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 485.03, ALogP 2.99, HBA 8, HBD 1, PSA 97.55, QED 0.53
Compound (SMILES): COCCN(C)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)ns1
InChIKey: FYCHTHLJFDUTMG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.06, ALogP 3.72, HBA 8, HBD 0, PSA 77.32, QED 0.49
Compound (SMILES): Clc1cccc2c(-c3noc(CN4CCCC4)n3)cn(CC3CCOCC3)c12
InChIKey: IVQAPXKHSUQVFR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.91, ALogP 4.37, HBA 6, HBD 0, PSA 56.32, QED 0.64
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: MDUUCQWIJPWQQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.9, ALogP 2.69, HBA 7, HBD 1, PSA 99.41, QED 0.63
Compound (SMILES): CN(CC(=O)NCCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: NILPGCWIPABUCG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.95, ALogP 2.31, HBA 8, HBD 2, PSA 105.65, QED 0.5
Compound (SMILES): CN(Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1)[C@@H](CO)C(N)=O
InChIKey: YJXIZDCRAMKGID-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.92, ALogP 2.05, HBA 8, HBD 2, PSA 119.64, QED 0.54
Compound (SMILES): O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: LWGLRJNLSYGTFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 502.02, ALogP 3.09, HBA 8, HBD 2, PSA 105.65, QED 0.49
Compound (SMILES): COCC(=O)NCc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: GNNGQWYKJIJNCS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.88, ALogP 3.03, HBA 7, HBD 1, PSA 91.41, QED 0.63
Compound (SMILES): CCNC(=O)NCc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: KEVRIFVMDNIIJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.9, ALogP 3.59, HBA 6, HBD 2, PSA 94.21, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)N(C)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)no1
InChIKey: HKFCEOCEWVEHIB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 467.98, ALogP 3.01, HBA 7, HBD 0, PSA 93.7, QED 0.53
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2c(CC3CCOCC3)[nH]c3c(Cl)cccc23)n1
InChIKey: LQKLXGFEWAFCEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 448.03, ALogP 5.12, HBA 5, HBD 2, PSA 61.38, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ncncc12
InChIKey: WSXPHOLBCMJTBO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.76, ALogP 4.41, HBA 5, HBD 2, PSA 88, QED 0.52
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cc(F)cc(F)c1)c1ncncc12
InChIKey: JPIYOGKAIULUIO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 352.3, ALogP 3.9, HBA 5, HBD 2, PSA 88, QED 0.54
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1ncncc12
InChIKey: ALJWJLNJTKZLHY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of C-terminal Nano-Luc fused human CK2alpha expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 334.31, ALogP 3.76, HBA 5, HBD 2, PSA 88, QED 0.55
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cncnc23)c1
InChIKey: HJGFPNFAFSFDNN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 340.34, ALogP 3.6, HBA 5, HBD 2, PSA 88, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(N)=O)ccc3c3cncnc23)c1
InChIKey: DAUPXNKUCWHZBK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 339.36, ALogP 3, HBA 5, HBD 2, PSA 93.79, QED 0.44
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1ncncc12
InChIKey: POQHHJKAKAWQES-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.32, ALogP 4.64, HBA 5, HBD 2, PSA 88, QED 0.5
Compound (SMILES): Cc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: YIYHYBQXZRHMJC-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.79, ALogP 4.58, HBA 5, HBD 2, PSA 88, QED 0.52
Compound (SMILES): Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: GPAFJYDMDLWXAO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 365.78, ALogP 3.86, HBA 6, HBD 3, PSA 114.02, QED 0.47
Compound (SMILES): CNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: MQIMOJDILSKQTP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 379.81, ALogP 4.31, HBA 6, HBD 3, PSA 100.03, QED 0.45
Compound (SMILES): CN(C)c1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: SQFSPBSCXLZITB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 393.83, ALogP 4.34, HBA 6, HBD 2, PSA 91.24, QED 0.5
Compound (SMILES): CCNc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: NVAFTCLAWKCJLO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.83, ALogP 4.71, HBA 6, HBD 3, PSA 100.03, QED 0.42
Compound (SMILES): CC(C)Nc1ncc2c(n1)c(Nc1cccc(Cl)c1)nc1cc(C(=O)O)ccc12
InChIKey: RXAIYKJTYWDREX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 407.86, ALogP 5.09, HBA 6, HBD 3, PSA 100.03, QED 0.4
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1nc(NC3CC3)ncc12
InChIKey: CGIOVWDQDUIYCO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 405.85, ALogP 4.85, HBA 6, HBD 3, PSA 100.03, QED 0.41
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(NC3CC3)ncc12
InChIKey: GLFBKTAVWGMUEX-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 371.4, ALogP 4.19, HBA 6, HBD 3, PSA 100.03, QED 0.45
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(F)c1)c1nc(NC3CC3)ncc12
InChIKey: KVKKJGWFBRGFNN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 389.39, ALogP 4.33, HBA 6, HBD 3, PSA 100.03, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1
InChIKey: SVWAQVCRWITFIA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 395.42, ALogP 4.18, HBA 6, HBD 3, PSA 100.03, QED 0.34
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)c1nc(NC3CC3)ncc12
InChIKey: UXZATHOFDZQOMY-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 439.4, ALogP 5.21, HBA 6, HBD 3, PSA 100.03, QED 0.37
Compound (SMILES): CCOc1ncc2c(n1)c(Nc1cccc(C(F)(F)F)c1)nc1cc(C(=O)O)ccc12
InChIKey: WCYPOVNIQMKPMM-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 > 750 nM (pChEMBL 6.125)
Descriptors: MW 428.37, ALogP 5.04, HBA 6, HBD 2, PSA 97.23, QED 0.43
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1nc(Nc3ccccc3)ncc12
InChIKey: OREHNFKBJZRVLO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: In Vitro Cell-Free Assay: Test compounds in aqueous solution were added at a volume of 10 microliters, to a reaction mixture comprising 10 microliters Assay Dilution Buffer (ADB; 20 mM MOPS, pH 7.2, 25 mM beta-glycerolphosphate, 5 mM EGTA, 1 mM sodium orthovanadate and 1 mM dithiothreitol), 10 microliters of substrate peptide (RRRDDDSDDD, dissolved in ADB at a concentration of 1 mM), 10 microliters of recombinant human CK2 (25 ng dissolved in ADB; Upstate). Reactions were initiated by the addition of 10 microliters of ATP Solution (90% 75 mM MgCl2, 75 micromolar ATP dissolved in ADB; 10% [gamma-33P]ATP (stock 1 mCi/100 ul; 3000 Ci/mmol (Perkin Elmer) and maintained for 10 minutes at 30 degrees C. The reactions were quenched with 100 microliters of 0.75% phosphoric acid, then transferred to and filtered through a phosphocellulose filter plate (Millipore). After washing each well 5 times with 0.75% phosphoric acid, the plate was dried under vacuum for 5 min.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 407.43, ALogP 5.36, HBA 6, HBD 3, PSA 100.03, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(CNC(=O)Nc2cccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)cc1
InChIKey: ATRBONUNFPTUTO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenoceptor in guinea pig tracheal rings assessed as vasorelaxation
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 528.65, ALogP 4.72, HBA 5, HBD 6, PSA 126.48, QED 0.18
Compound (SMILES): CCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: OPPTYLPEYBJXSL-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 227.27, ALogP 2.1, HBA 4, HBD 1, PSA 59.39, QED 0.74
Compound (SMILES): COCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: LFEYLOGKMJBODS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 229.24, ALogP 1.29, HBA 5, HBD 1, PSA 68.62, QED 0.73
Compound (SMILES): OCCCc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: QMPOOSSNXCXZPY-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 243.27, ALogP 1.07, HBA 5, HBD 2, PSA 79.62, QED 0.72
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CC2)nn1
InChIKey: RDYFJWQIHCYPRF-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 225.25, ALogP 2.02, HBA 4, HBD 1, PSA 59.39, QED 0.73
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(C2CCCC2)nn1
InChIKey: IBGBSXSIBQRSNM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 253.31, ALogP 2.8, HBA 4, HBD 1, PSA 59.39, QED 0.76
Compound (SMILES): c1cc2[nH]ncc2cc1-n1cc(CC2CCCCC2)nn1
InChIKey: LBNUFTOENPMFSK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki > 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 281.36, ALogP 3.27, HBA 4, HBD 1, PSA 59.39, QED 0.8
Compound (SMILES): c1ccc(Cc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VSVKFEMFAYXZKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 275.31, ALogP 2.73, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: VFGWASLDLFTQPZ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 289.34, ALogP 2.93, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): c1ccc(CCCc2cn(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: DCBGVRDAEOIKPQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 303.37, ALogP 3.32, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): c1cc2[nH]ncc2cc1-c1c[nH]nn1
InChIKey: MCXNJEWRZUGGHR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 185.19, ALogP 1.35, HBA 3, HBD 2, PSA 70.25, QED 0.6
Compound (SMILES): c1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GVMDVMPNOAVKJR-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 275.31, ALogP 2.87, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: VBNPWXWJZJNXEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 290.33, ALogP 2.45, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Clc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: ONQWJQFYUGAKLG-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: WVZWFOGYDXWKPT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Clc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: QLPKEICBTKFRKM-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 309.76, ALogP 3.52, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccccc1Cn1cc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: NRDHAKDUAFEDCQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: RZLXGZULLYTTFO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Fc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)cc1
InChIKey: GMPRARRULJWWPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta after 1 hr
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 293.31, ALogP 3.01, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): Cc1cccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c1
InChIKey: AZRBHUUEXRGWFH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora kinase 2 after 1 hr using biotinylated kemptide as substrate
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.34, ALogP 3.18, HBA 4, HBD 1, PSA 59.39, QED 0.63