lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3625 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 13964 nM (pChEMBL 4.860000133514404)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCCCC2)n1
InChIKey: LOYSCNBYDPTSAA-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant full length GST-tagged CDK1/Cyclin A2 expressed in sf9 insect cells assessed as inhibition constant using Ulight-4E-BP1 as substrate preincubated for 30 mins followed by substrate addition and incubated for 90 mins by TR-FRET assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 285.39, ALogP 3.73, HBA 4, HBD 2, PSA 66.49, QED 0.9
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3.99 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)c1cc2c3cc(I)ccc3n(C(=O)OC(C)(C)C)c2cn1
InChIKey: ZKDCPFIORUSWFM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1847 nM (pChEMBL 5.730000019073486)
Descriptors: MW 494.33, ALogP 5.53, HBA 6, HBD 0, PSA 70.42, QED 0.33
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 343.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Agonist activity at human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 41.7 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Agonist activity at human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1cnc(NC2CCN(C)CC2)nc1-c1c[nH]nc1C(C)C
InChIKey: DEQNZPVZBGIKEZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4184 nM (pChEMBL 5.380000114440918)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: XVSGVXXZKSGHBM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.44, ALogP 2.8, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)c1n[nH]cc1-c1nc(NC2CCN(C)CC2)ncc1Br
InChIKey: UNGSBCKKKYIIJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1965 nM (pChEMBL 5.710000038146973)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]c(Br)c1-c1ccnc(NC2CCN(C)CC2)n1
InChIKey: UONTVBODKZAAKG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 379.31, ALogP 3.26, HBA 5, HBD 2, PSA 69.73, QED 0.85
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: MKJQNJOYGXZGII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 6498 nM (pChEMBL 5.190000057220459)
Descriptors: MW 364.46, ALogP 2.54, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cc2)n1
InChIKey: GNGCBEUJIURHCQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 363.47, ALogP 3.14, HBA 6, HBD 3, PSA 81.76, QED 0.65
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(Nc2ccccn2)n1
InChIKey: MWCLTBGMRCVKNT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 280.34, ALogP 3.13, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CDAAWCPGTNEIFE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 336.4, ALogP 1.72, HBA 7, HBD 3, PSA 94.65, QED 0.67
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: BKZPGXYNQVAVMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 10065 nM (pChEMBL 5)
Descriptors: MW 390.37, ALogP 2.43, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): c1cc(-c2c[nH]nc2C2CC2)nc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: VYJAEGLVFKBLFQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 15634 nM (pChEMBL 4.809999942779541)
Descriptors: MW 362.44, ALogP 2.29, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): CC(C)(C)c1n[nH]cc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: LVRQXJFWSSIJHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.71, HBA 7, HBD 3, PSA 94.65, QED 0.64
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc(Nc3ccc(N4CCNCC4)cn3)n2)cc1
InChIKey: CTYBGHPMUGCYIR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 416.46, ALogP 3.22, HBA 7, HBD 3, PSA 94.65, QED 0.46
Compound (SMILES): Cc1[nH]nc(C(C)C)c1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: CHCNFXZXNLWZAK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 378.48, ALogP 2.85, HBA 7, HBD 3, PSA 94.65, QED 0.63
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNCC3)nn2)n1
InChIKey: KHGITEBUGKISDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1546 nM (pChEMBL 5.809999942779541)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2cnc(N3CCNCC3)cn2)n1
InChIKey: CBXUCIVRWLMEBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1081 nM (pChEMBL 5.96999979019165)
Descriptors: MW 399.89, ALogP 2.59, HBA 8, HBD 3, PSA 107.54, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(C3CCNCC3)cn2)n1
InChIKey: KGEGZSPPABUDIC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 397.91, ALogP 4.25, HBA 6, HBD 3, PSA 91.41, QED 0.6
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cn2)n1
InChIKey: XPZKPFGKUNSEEI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 949 nM (pChEMBL 6.019999980926514)
Descriptors: MW 412.93, ALogP 3.53, HBA 7, HBD 2, PSA 85.86, QED 0.66
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1
InChIKey: DIXITDIZTSWFDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2179 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.96, ALogP 2.9, HBA 8, HBD 3, PSA 106.09, QED 0.51
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-ZDUSSCGKSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1939 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN[C@H](C)C3)cn2)n1
InChIKey: RPSMUTSVMKSFIZ-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 1662 nM (pChEMBL 5.78000020980835)
Descriptors: MW 412.93, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCNC(C)(C)C3)cn2)n1
InChIKey: JEEUJOMJWBHMCS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 2787 nM (pChEMBL 5.550000190734863)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC1CN(c2ccc(Nc3nccc(-c4c(C(C)C)n[nH]c4Cl)n3)nc2)CC(C)N1
InChIKey: RRMMUFLOCMXAIP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3625 nM (pChEMBL 5.440000057220459)
Descriptors: MW 426.96, ALogP 3.97, HBA 7, HBD 3, PSA 94.65, QED 0.57
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-AWEZNQCLSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 3862 nM (pChEMBL 5.409999847412109)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(CN3CCN[C@H](C)C3)cn2)n1
InChIKey: VTBMIJKQBFVILM-CQSZACIVSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 4142 nM (pChEMBL 5.380000114440918)
Descriptors: MW 426.96, ALogP 3.58, HBA 7, HBD 3, PSA 94.65, QED 0.55
Compound (SMILES): CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: JKFGTURSEBTJIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 5265 nM (pChEMBL 5.28000020980835)
Descriptors: MW 440.98, ALogP 4.31, HBA 7, HBD 2, PSA 85.86, QED 0.59
Compound (SMILES): CC(C)c1n[nH]c(C(F)(F)F)c1-c1ccnc(Nc2ccc(N3CCC(N(C)C)CC3)cn2)n1
InChIKey: DBZXYASRLGQZEQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 13964 nM (pChEMBL 4.860000133514404)
Descriptors: MW 474.54, ALogP 4.68, HBA 7, HBD 2, PSA 85.86, QED 0.54
Compound (SMILES): CC(C)c1n[nH]cc1-c1ccnc(NC2CCNCC2)n1
InChIKey: JKOBDZOYRWHJIV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A after 2 hrs by IMAP-FP assay
Measurement: IC50 = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 286.38, ALogP 2.15, HBA 5, HBD 3, PSA 78.52, QED 0.8
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1
InChIKey: FCAQXYFPTFDQEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 402.83, ALogP 4.48, HBA 6, HBD 0, PSA 65.22, QED 0.36
Compound (SMILES): Cc1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: PWZLUGHNDYWEDU-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 409.44, ALogP 3.39, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): Cc1cc([C@]2(c3ccc(F)c(C#CCF)c3)N=C(N)N(C)C2=O)ccc1OC(F)F
InChIKey: JSGHRZJQFUOCAI-OAQYLSRUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin by FRET assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 419.38, ALogP 3.09, HBA 4, HBD 1, PSA 67.92, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(-c2ccccc2)c1
InChIKey: QKLZHVMWTSBUFL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of Bacillus anthracis recombinant DHFR F96I mutant
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 358.45, ALogP 3.47, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): O=C(OCC(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: UPPLJERIZONGME-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 294.23, ALogP 3.44, HBA 3, HBD 1, PSA 54.98, QED 0.74
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: OSMYMXKHKOTLKC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 362.23, ALogP 4.37, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): O=C(OCC(Cl)(Cl)Cl)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: SIPHVHFVEKBHKT-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 343.6, ALogP 4.24, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cccc(C)c3C)C3CC3)cc2)c(Cl)c1
InChIKey: PEFPYUBFXFOFOB-WDYNHAJCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using testosterone as substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 581.58, ALogP 7.26, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCCCCCN(C)CCCCCCCN)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JGRAAQQKBSBAQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 621.1, ALogP 8.33, HBA 5, HBD 2, PSA 76.18, QED 0.14
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc2ccccc2c1
InChIKey: HVPCZZNYFVJIQI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged 15-LOX-1 R404L mutant expressed in sf9 cells using arachidonic acid or linoleic acid as substrate by UV-Visible spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 450.52, ALogP 6, HBA 6, HBD 0, PSA 65.22, QED 0.19
Compound (SMILES): COc1cc(C(C)C#Cc2c(C)nc(N)nc2N)c(OC)cc1-c1ccccc1
InChIKey: TWSMBNBBXDQFQK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.47, ALogP 3.79, HBA 6, HBD 2, PSA 96.28, QED 0.66
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2ccccn2)cn1
InChIKey: IHWKYASJAJITBL-MSGZWQTISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 90.41, QED 0.62
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(Cl)(Cl)Cl
InChIKey: CVKCDJDKFLODQU-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.62, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.54
Compound (SMILES): CCC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: BARMYQHAEVRRFP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.29, ALogP 4.21, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): O=C(Oc1cc(F)c(F)cc1F)c1cc2c(cn1)[nH]c1ccccc12
InChIKey: RFYCGFKOGLYZKJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 342.28, ALogP 4.35, HBA 3, HBD 1, PSA 54.98, QED 0.33
Compound (SMILES): CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1
InChIKey: FTFDOZLQPLTYBX-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type IV (SINGLE PROTEIN), Homo sapiens
UniProt: Q16566
Assay: Inhibition of Camk4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.44, ALogP 3.35, HBA 8, HBD 2, PSA 83.79, QED 0.55
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12
InChIKey: QAGFDTOVQKCZRK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 439.5, ALogP 5.32, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1
InChIKey: DEFCRCHSGYRKLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: GASOVDDSXLJYME-HSZRJFAPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 429.44, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIKey: ZSIZOKHLIKKQIV-JOCHJYFZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 433.41, ALogP 3.56, HBA 4, HBD 1, PSA 67.92, QED 0.43
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: DATCFVVEPPDLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-GGSCPBHOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: RIIMHERUTFJZHJ-HXUWFJFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D by FRET assay
Measurement: IC50 = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.37, ALogP 2.69, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA A receptor alpha-4/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-4-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-6/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-6-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl
InChIKey: DPSHILIRGGPLQK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 450.86, ALogP 5.54, HBA 7, HBD 1, PSA 78.91, QED 0.43
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1
InChIKey: ZANDCCMLBMLTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.46, ALogP 4.84, HBA 6, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(NCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: PIGCMQJSUGPKFX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 405.5, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GRSRJXGZMHCKBH-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 397.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity at human recombinant GABAA alpha-3-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1
InChIKey: UMDYWJMXLQFIAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZYIZUKLWBDRLLP-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Internal-Standard_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 18816 nM (pChEMBL 4.71999979019165)
Descriptors: MW 409.85, ALogP 4.68, HBA 5, HBD 1, PSA 102.98, QED 0.66