lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha-5 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 6240 nM (pChEMBL 5.210000038146973)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human recombinant CDK4/cyclin D1
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18564
Assay: Inhibition of Integrin alphav-beta6 receptor expressed in HT29 cell line
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2 (with cyclin A)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P11802
Assay: Inhibition of human CDK4 (with cyclin D1)
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cc(F)cc4C#N)c3)cnc2n1
InChIKey: QXZGSQAJHBQSSV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 409.37, ALogP 3.97, HBA 6, HBD 1, PSA 87.1, QED 0.55
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
InChIKey: VFZLFQOBMMOQQX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.36, ALogP 4.24, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): Cc1cnn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
InChIKey: BNQJKHFCSDKTCD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 311.35, ALogP 3.64, HBA 5, HBD 0, PSA 66.87, QED 0.57
Compound (SMILES): N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)cnn23)ccc1F
InChIKey: BCLNCXBDWXPRAH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 401.3, ALogP 4.63, HBA 5, HBD 0, PSA 66.87, QED 0.46
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
InChIKey: VMDKDKVHHDTDAL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Oc1noc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: FJADGXRCKLHLAK-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.47, ALogP 4.61, HBA 4, HBD 2, PSA 58.29, QED 0.67
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA A receptor alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P18508
Assay: Displacement of [3H]muscimol from GABAA alpha-1-beta-3-gamma-2S in rat brain membrane
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha3 receptor plus beta-3-gamma-2 expressed in L(tk-) cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha-5 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1c(O)nsc1C1CCNCC1
InChIKey: TVYLWJFICSYNFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 198.29, ALogP 1.62, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): CCCc1c(O)nsc1C1CCNCC1
InChIKey: INIXNNKFVDXPBJ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 226.34, ALogP 2.27, HBA 4, HBD 2, PSA 45.15, QED 0.83
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccccc1
InChIKey: VUKNNEXTWWCNCW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 274.39, ALogP 2.91, HBA 4, HBD 2, PSA 45.15, QED 0.9
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1
InChIKey: IRDWCVIRNKWGSM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 324.45, ALogP 4.06, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br
InChIKey: HSKAYWQXMCMXAQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 403.35, ALogP 4.82, HBA 4, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
InChIKey: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 364.51, ALogP 4.69, HBA 4, HBD 2, PSA 45.15, QED 0.69
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from human recombinant GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2 (with cyclin A)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2CO)c1
InChIKey: FUHMZLYVSKKESK-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.59, ALogP 4.05, HBA 6, HBD 3, PSA 104.24, QED 0.31
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2C(=O)O)c1
InChIKey: PAHBZJSZMQPNPO-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 446.58, ALogP 4.26, HBA 6, HBD 3, PSA 121.31, QED 0.3
Compound (SMILES): NCCCC[C@@H]1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)[C@H](CCCCN)NC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIKey: DUCRIXKXJZZDHT-HOTGVXAUSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 658.63, ALogP 3.8, HBA 16, HBD 4, PSA 266.42, QED 0.17
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2N)c1
InChIKey: MWDKQJURSWSGMB-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.58, ALogP 4.14, HBA 6, HBD 3, PSA 110.03, QED 0.25
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2cccc(C)n2)c1
InChIKey: YQJRHMKRLFALRU-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.55, ALogP 3.96, HBA 6, HBD 2, PSA 96.9, QED 0.38
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCCC(=O)O)c1
InChIKey: RUBGVYPHZJSWTD-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 545.71, ALogP 5.15, HBA 7, HBD 4, PSA 150.41, QED 0.11
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCCCCC(=O)O)c1
InChIKey: SSUXPRPQUAYFJZ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 574.75, ALogP 5.33, HBA 7, HBD 5, PSA 162.44, QED 0.08
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-ZWKOTPCHSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of pig kidney cytosolic leucine aminopeptidase
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)NCCc2nn[nH]n2)c1
InChIKey: NWNAJZAIHGZXNI-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 556.7, ALogP 3.44, HBA 9, HBD 5, PSA 179.6, QED 0.12
Compound (SMILES): N[C@@H](CCc1ccccc1)P(=O)(O)C[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-QZTJIDSGSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@H](CCc1ccccc1)P(=O)(O)C[C@H](Cc1ccccc1)C(=O)O
InChIKey: QELOIXSGJMIHBZ-ROUUACIJSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28838
Assay: Inhibition of pig kidney cytosolic leucine aminopeptidase
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 361.38, ALogP 3.12, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CS(C)(=O)=O)c1
InChIKey: YXZFTTDBDFNQJY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 537.71, ALogP 3.55, HBA 8, HBD 3, PSA 147.25, QED 0.23
Compound (SMILES): CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CCCS(C)(=O)=O)c1
InChIKey: GAZAGVAXNMLAKH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Inhibition of Complement C1s subcomponent
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 565.76, ALogP 4.33, HBA 8, HBD 3, PSA 147.25, QED 0.19
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: HTCNHSYMFFGHJS-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2cc1-c1ccc(C#N)cc1
InChIKey: XWZAPHVEMQANSG-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 597.63, ALogP 6.5, HBA 5, HBD 0, PSA 91.13, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccc2cc1-c1ccc(C#N)cc1
InChIKey: CTTHEKDCYOEQQM-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 598.62, ALogP 5.89, HBA 6, HBD 0, PSA 104.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2nc1-c1ccc(C#N)cc1
InChIKey: XTHYZYXACCJDCF-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 598.62, ALogP 5.89, HBA 6, HBD 0, PSA 104.02, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1cc2ccccc2nc1-c1ccc(C#N)cc1
InChIKey: YCQFUVFYIBWYNM-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 597.63, ALogP 6.5, HBA 5, HBD 0, PSA 91.13, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2c(c(=O)n1-c1ccc(C#N)cc1)CCCN2C
InChIKey: UEHBRHOPXLNWBK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 633.67, ALogP 4.21, HBA 8, HBD 0, PSA 116.37, QED 0.32
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c(=O)c1-c1ccc(C#N)cc1
InChIKey: YDMJADKMSUKLRK-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 614.62, ALogP 4.96, HBA 7, HBD 0, PSA 112.61, QED 0.25
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccc2n1-c1ccc(C#N)cc1
InChIKey: CCUSUVZCBYDCHA-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 586.61, ALogP 5.62, HBA 6, HBD 0, PSA 96.06, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ccccn2c1-c1ccc(C#N)cc1
InChIKey: CRLTWFPBUDXVON-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 586.61, ALogP 5.6, HBA 6, HBD 0, PSA 95.54, QED 0.24
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nc2ncccn2c1-c1ccc(C#N)cc1
InChIKey: WVCXORPSAYIYQA-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 587.6, ALogP 4.99, HBA 7, HBD 0, PSA 108.43, QED 0.26
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(F)c(C(F)(F)F)c1)[C@H](C)c1nn2ccccc2c1-c1ccc(C#N)cc1
InChIKey: VQQYLBQCMXVACY-LJQANCHMSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]IP-10 from CXCR3 receptor expressed in human PBMC in RPMI-1640 buffer supplemented with 0.5% BSA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 586.61, ALogP 5.6, HBA 6, HBD 0, PSA 95.54, QED 0.24
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: BNCVKEKVEUVIPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 290.34, ALogP 2.73, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
InChIKey: WSZNZRIPAHACAK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 308.33, ALogP 2.87, HBA 3, HBD 2, PSA 75.27, QED 0.92
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: CVTIFAOVBHXURR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.79, ALogP 3.39, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: ZWDYDUJTBVZZLR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.37, ALogP 3.04, HBA 3, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FAHTUCLYYDEVNW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by chemiluminescent assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 2.74, HBA 4, HBD 2, PSA 84.5, QED 0.91
Compound (SMILES): NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: FEPUPYVRZUWCQB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 BH10 reverse transcriptase using D38/[32P]25PGA as template-primer incubated for 5 mins in presence of DTT followed by dTTP addition and measured after 15 to 30 sec by nucleotide incorporation assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.24, ALogP 1.81, HBA 3, HBD 2, PSA 96.26, QED 0.86
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cl)cc2c1S(=O)(=O)N1CCCC1
InChIKey: DARVQYMHLCLCKU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 1963 nM (pChEMBL 5.710000038146973)
Descriptors: MW 327.79, ALogP 1.7, HBA 3, HBD 2, PSA 96.26, QED 0.9
Compound (SMILES): N#Cc1ccc2[nH]c(C(N)=O)c(S(=O)(=O)N3CCCC3)c2c1
InChIKey: USBMOHGBJHPSAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 318.36, ALogP 0.92, HBA 4, HBD 2, PSA 120.05, QED 0.87
Compound (SMILES): NCCc1cccs1
InChIKey: HVLUYXIJZLDNIS-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 127.21, ALogP 1.25, HBA 2, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): NC(=O)c1[nH]c2ccc(Cc3ccc(Cl)cn3)cc2c1S(=O)(=O)N1CCCC1
InChIKey: QPCQJEOIPPELCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.91, ALogP 2.69, HBA 4, HBD 2, PSA 109.15, QED 0.66
Compound (SMILES): O=C(NCCO)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: GPQPVUUCMYCENC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.3, ALogP 1.44, HBA 4, HBD 3, PSA 102.5, QED 0.69
Compound (SMILES): O=C(NCc1c(F)cccc1Cl)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: NGKSRKYOGVIJBP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 514.8, ALogP 4.44, HBA 3, HBD 2, PSA 82.27, QED 0.53
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccs1
InChIKey: ZDKNSGWZSHUWOU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 295.36, ALogP 4.37, HBA 3, HBD 2, PSA 49.33, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1O)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: SQLIGYQLVOBLMO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 478.37, ALogP 3.35, HBA 4, HBD 3, PSA 102.5, QED 0.52
Compound (SMILES): O=C(NCc1ccncc1)c1[nH]c2ccc(Br)cc2c1S(=O)(=O)N1CCCC1
InChIKey: XPQJLGCHNKJKLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV NL43 recombinant reverse transcriptase K103N mutant by scintillation proximity assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.36, ALogP 3.04, HBA 4, HBD 2, PSA 95.16, QED 0.61
Compound (SMILES): Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIKey: AXVLWKBVIHOIQB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.51, ALogP 5.01, HBA 5, HBD 3, PSA 106.34, QED 0.34