lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CN)C(C)C)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: KWZDTHCITDNKGD-LBVVFWMFSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 809.96, ALogP 2.54, HBA 8, HBD 8, PSA 236.05, QED 0.07
Compound (SMILES): CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC
InChIKey: LABMEDHNXNWFBJ-ZFSWLMJESA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 784.96, ALogP 2.74, HBA 8, HBD 7, PSA 220.26, QED 0.09
Compound (SMILES): CCCC[C@@H](N)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)C1=O)[C@@H](C)CC
InChIKey: FYNOOCOLTPIGMJ-CNCKBNBHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 823.99, ALogP 3.22, HBA 8, HBD 8, PSA 236.05, QED 0.07
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)CC
InChIKey: MXJAVUJFDFNLLJ-PTQLHCGHSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Inhibition of catalytic activity of human IRAP transfected in HEK293 cells assessed as formation of p-nitroaniline
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 788.95, ALogP 1.72, HBA 9, HBD 8, PSA 248.94, QED 0.08
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: ZVHNDZWQTBEVRY-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Biochemical Binding Assay: Biochemical binding assays (DiscoveRx) and in vitro enzyme inhibition assays (LanthaScreen, Life Technologies) were conducted to determine the binding affinity and inhibition activities of CYT-0387 to Type-I BMPR-kinases (ALK2, ALK3, and ALK6) were conducted. Transforming growth factor beta receptor 1 (TGFBR1, ALK5) was used as a control to determine the selectivity to Type-I BMPR-kinases.
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIKey: HFNYDUGXJCRIRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.5, ALogP 3.29, HBA 7, HBD 2, PSA 103.17, QED 0.58
Compound (SMILES): COc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1C(=O)NCC#N
InChIKey: OGYJYBMWSHOXRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 444.5, ALogP 2.99, HBA 8, HBD 2, PSA 112.4, QED 0.54
Compound (SMILES): CC(C)(C#N)NC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: XRZVCGWERZVRNT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 3910 nM (pChEMBL 5.409999847412109)
Descriptors: MW 442.52, ALogP 3.76, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIKey: AHXGZLJBINZPQZ-DYHNYNMBSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 447.97, ALogP 4.6, HBA 4, HBD 2, PSA 83.47, QED 0.58
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: GRSFKJZRDUZQPW-ONUMYQOESA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14 after 60 mins by fluorescence plate reader
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 437.93, ALogP 3.12, HBA 6, HBD 2, PSA 101.29, QED 0.62
Compound (SMILES): CCNc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: YVXMFUHTLHNJGZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 380.49, ALogP 4.34, HBA 6, HBD 2, PSA 62.56, QED 0.64
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cnc1OC
InChIKey: DHMZIVVRKKMROM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.71, HBA 7, HBD 1, PSA 72.65, QED 0.67
Compound (SMILES): N#C/N=C(\N)NCCCCc1c[nH]cn1
InChIKey: BDBQKEQJJZXSDB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor expressed in Sf9 cells coexpressing Gialpha-2-Gbeta-1-gamma-2 and RGS4 proteins protein by steady-state GTPase assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 206.25, ALogP 0.12, HBA 3, HBD 3, PSA 102.88, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIKey: VSEFZWVBYMRIEE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 357.52, ALogP 3.65, HBA 3, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc2ccccc2c1
InChIKey: DIBPPQTZLFRDLN-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.47, ALogP 3.5, HBA 3, HBD 1, PSA 46.17, QED 0.79
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: AXDSJPSPYMTGDH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.95, ALogP 4.67, HBA 3, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: JAVRHNIQPGTLJG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.15, HBA 3, HBD 1, PSA 46.17, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIKey: JYOJZLONKKFYQN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.49, ALogP 4.29, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CN(CC#N)C(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: VOMQGBZTOWNIRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 1418 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.5, ALogP 3.32, HBA 7, HBD 1, PSA 94.38, QED 0.6
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIKey: PKEOFNLYKBPOQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 428.5, ALogP 3.29, HBA 7, HBD 2, PSA 103.17, QED 0.58
Compound (SMILES): COc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1-c1ccc(C(=O)NCC#N)cc1
InChIKey: PQAPIAXNANSJSC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.5, ALogP 2.99, HBA 8, HBD 2, PSA 112.4, QED 0.54
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(C(F)(F)F)c3)n2)cc1
InChIKey: SDEDLQGWJHWNGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 482.47, ALogP 4, HBA 7, HBD 2, PSA 103.17, QED 0.51
Compound (SMILES): C[C@]12CC[C@H](O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: VMYTXBKVYDESSJ-USOAJAOKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in human placental microsomes using [1beta-3H]androstenedione as substrate after 15 mins by liquid scintillation counting
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC
InChIKey: DSLKCOAGUPWVOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 3.92, HBA 6, HBD 1, PSA 59.76, QED 0.71
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCCF
InChIKey: IGQABOYVCUNLKM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 399.47, ALogP 4.26, HBA 6, HBD 1, PSA 59.76, QED 0.61
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: RVCJMLBYBBJSCR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.94, ALogP 4.06, HBA 4, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: MSCYJFQRYSADGM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.49, ALogP 3.55, HBA 4, HBD 1, PSA 59.06, QED 0.73
Compound (SMILES): N#Cc1ccc(-c2ccc(S(=O)(=O)Cc3ccc4c(c3)CCNCC4)cn2)cc1
InChIKey: FMCJDOXISSESTF-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 403.51, ALogP 3.28, HBA 5, HBD 1, PSA 82.85, QED 0.72
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(Oc2ccc(F)cc2)nc1
InChIKey: KUANGLIYWBBCGA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 3.68, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)cc(O)c21
InChIKey: PKCWSPYCHMNVKB-BJMVGYQFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 11460 nM (pChEMBL 4.940000057220459)
Descriptors: MW 284.27, ALogP 2.46, HBA 5, HBD 3, PSA 86.99, QED 0.7
Compound (SMILES): CCN(CC)CCCOc1ccc(Nc2nccc(-c3ccc(C(=O)NCC#N)cc3)n2)cc1
InChIKey: GZEDYEUOAMGZBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 458.57, ALogP 4.25, HBA 7, HBD 2, PSA 103.17, QED 0.31
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCOCC4)cc3)n2)cc1
InChIKey: ZGWDWXIWRGKYHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 428.5, ALogP 2.97, HBA 7, HBD 2, PSA 103.17, QED 0.56
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(F)c3)n2)cc1
InChIKey: HSQKKTMYEWBKDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.46, ALogP 3.12, HBA 7, HBD 2, PSA 103.17, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1
InChIKey: BMUQBXPJHZHPET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)NC[C@H](O)COc3ccc(O)cc3)cc2)cc1
InChIKey: PJORFOHALZCPRN-NDEPHWFRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHS-R1a expressed in HEK293 cells assessed as inhibition of ghrelin-stimulated intracellular calcium mobilization
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 612.79, ALogP 5.25, HBA 7, HBD 6, PSA 149.02, QED 0.11
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-BYRRXHGESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using FITC-labeled substrate peptide assessed as phosphorylation
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1C(F)(F)F
InChIKey: JQIVPOOMUFGMRU-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.45, ALogP 5.32, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC1CC1
InChIKey: RYTQOQMGUDEDKO-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 407.51, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.58
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC(C)C
InChIKey: VBBXGUJQESTVHE-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.53, ALogP 5.09, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): NC(=O)/N=C(/NCCCc1ccccc1)NCCCc1c[nH]cn1
InChIKey: NIVSSSJAKDSECS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human histamine H2 receptor expressed in Sf9 cells coexpressing GsalphaS protein by steady-state GTPase assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 328.42, ALogP 1.59, HBA 2, HBD 4, PSA 108.19, QED 0.34
Compound (SMILES): CC(C)Oc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cn1
InChIKey: BMTKUMNAVZOJQX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.48, ALogP 2.53, HBA 5, HBD 1, PSA 68.29, QED 0.89
Compound (SMILES): CC(C)COc1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cn1
InChIKey: OQBHXYORJFPRAU-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by FLIPR assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 374.51, ALogP 2.78, HBA 5, HBD 1, PSA 68.29, QED 0.84
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(N2CCCCC2)nc1
InChIKey: HCZYORDCFJAXAP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.53, ALogP 2.73, HBA 5, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(Nc2ccc(F)cc2)nc1
InChIKey: PAXSCWZUUPYDJA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human ghrelin receptor
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.63, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): Cc1cc(=O)c2c(O)cc(O)c([C@H]3CCN(C)C[C@H]3O)c2o1
InChIKey: MOCVYVBNJQIVOV-TVQRCGJNSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human Cdk9/T1 using YSPTSPSYSPTSPSYSPTSPKKK peptide as substrate after 30 mins by 33P-ATP filter-binding assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 305.33, ALogP 1.29, HBA 6, HBD 3, PSA 94.14, QED 0.73
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCSCC4)cc3)n2)cc1
InChIKey: PULGHSXSJBTNHW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 430.54, ALogP 3.69, HBA 7, HBD 2, PSA 93.94, QED 0.58
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(CN4CCS(=O)(=O)CC4)cc3)n2)cc1
InChIKey: QYRJYUJVVWXZQA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 476.56, ALogP 2.37, HBA 8, HBD 2, PSA 128.08, QED 0.5
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1
InChIKey: HBTCPVXXBIMFAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.57, ALogP 3.28, HBA 7, HBD 2, PSA 97.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(-c4ccc(C(=O)NCC#N)cc4)n3)cc2)CC1
InChIKey: JWNVJLOTJWLIAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 kinase
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.51, ALogP 2.89, HBA 7, HBD 2, PSA 97.18, QED 0.58
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)N)cc2)cc1
InChIKey: RHQJLSVFJVOPOM-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Inhibition of human adrenergic beta3 receptor
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 446.62, ALogP 4.47, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: LUJVUUWNAPIQQI-QAGGRKNESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIKey: BKXYGWGAVWDKTL-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.52, ALogP 4.28, HBA 7, HBD 2, PSA 85.78, QED 0.54
Compound (SMILES): CCOC(=O)c1c(OCC)cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OCC
InChIKey: OZKJQXVQMICDTB-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.88, HBA 8, HBD 1, PSA 86.06, QED 0.42
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1F
InChIKey: IZZYIOKWGYBVQC-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.49, ALogP 4.84, HBA 6, HBD 1, PSA 59.76, QED 0.57
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OC2CCOCC2)c1
InChIKey: FDVIZOQPGHRQNB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)c1ccc(C(N)=O)cc1)C(N)=O
InChIKey: NZQJDUSLJUHZLI-MPFGFTFXSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of PKBgamma in presence of 100 uM ATP
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 831.04, ALogP -1.65, HBA 10, HBD 14, PSA 381.5, QED 0.02
Compound (SMILES): Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl
InChIKey: AWAKIULNKVOBKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 453.97, ALogP 3.54, HBA 5, HBD 2, PSA 109.57, QED 0.74
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)[C@H]1CCNC1
InChIKey: AUYQRPCINYAISL-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 339.22, ALogP 3.23, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(c1ccccc1)[C@H]1CCNC1
InChIKey: IAPNVLHDPZOUSQ-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.23, ALogP 4, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Cl)cc1Cl)[C@H]1CCNC1
InChIKey: IDJLHSSQHKZAPT-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)ccc1Cl)[C@H]1CCNC1
InChIKey: UAOCSOBBQYATOV-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cc(Cl)cc(Cl)c1)[C@H]1CCNC1
InChIKey: IECZTWNGAWLQAQ-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H]1CCNC1
InChIKey: ZMEHJZMEBDWMRH-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1)[C@H]1CCNC1
InChIKey: CMNJEKBHBKVRME-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 280.8, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.56, ALogP 6.1, HBA 1, HBD 2, PSA 48.13, QED 0.41
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc(Cl)cc2)C1
InChIKey: NGZGPRMVYQEQTB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.9, ALogP 4.65, HBA 1, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCCc2cccnc2)C1
InChIKey: ALFVRYXSTFHIKR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 337.47, ALogP 3.78, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nc[nH]c3c2)C1
InChIKey: GMTQAOXNCHJFPF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.48, ALogP 3.87, HBA 2, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCCc2ccc3nccnc3c2)C1
InChIKey: DFXLYUBDPQCNSA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@H]1C[C@H](C)C(=O)[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1
InChIKey: YPHMISFOHDHNIV-GAIPPQHRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.35, ALogP 1.04, HBA 4, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): Cc1cccc2c1N(C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)CCC2
InChIKey: JNCKVSZNUFQNSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 453.97, ALogP 3.54, HBA 5, HBD 2, PSA 109.57, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cccc(Cl)c32)c(Cl)c1
InChIKey: BMQKNCOLHCNITG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.39, ALogP 3.89, HBA 5, HBD 2, PSA 109.57, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: SZLMFNKKFJUHKQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 508.84, ALogP 4.54, HBA 5, HBD 2, PSA 109.57, QED 0.63
Compound (SMILES): O=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccccc1Cl
InChIKey: NTUKAXBBRWLMRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 429.76, ALogP 5.89, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UODITNOILLXLOO-DBWGAYEVSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 16218.1 nM (pChEMBL 4.789999961853027)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): CC(C)CN(C(=O)c1cccc(C(F)(F)F)c1Cl)[C@H]1CCNC1
InChIKey: CCXVQWDBHGEOJC-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 348.8, ALogP 3.82, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): Cc1c(Cl)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: VJADHLVJCCCGKY-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 294.83, ALogP 3.11, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): Cc1c(F)cccc1C(=O)N(CC(C)C)[C@H]1CCNC1
InChIKey: NFOLOYSQMPQIMO-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 278.37, ALogP 2.59, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1Cl)[C@H]1CCNC1
InChIKey: KKHPGFXTXRPZGB-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1F)[C@H]1CCNC1
InChIKey: UWLXWGKTAMTBSF-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1cccc(F)c1C(F)(F)F)[C@H]1CCNC1
InChIKey: JEEXCFPOFSQJAA-NSHDSACASA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.34, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@H](F)CN2)CC1Cc1ccccc1
InChIKey: YUWXKYWHTIMUMG-WJEHIRDRSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 287.34, ALogP 1.33, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): CS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2Cc2ccccc2)C1
InChIKey: XSOLZYSVIWKGHX-GWUWNPHMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 315.44, ALogP 1.72, HBA 4, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C1
InChIKey: UUJAMNFWDAPMSE-MFCMXAAESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.46, ALogP 4.31, HBA 1, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): O=C(O)CC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SCQHVECWBAHHHV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.85, ALogP 4.38, HBA 2, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): O=C(O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: WODRVGVVTPASNM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 386.88, ALogP 4.77, HBA 2, HBD 2, PSA 69.64, QED 0.78
Compound (SMILES): O=C(O)CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YTDWKPSJWUXUKF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 400.91, ALogP 5.16, HBA 2, HBD 2, PSA 69.64, QED 0.7
Compound (SMILES): O=C(O)CCCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: CXIKGNQQHDCIPP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 414.93, ALogP 5.55, HBA 2, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): N#Cc1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: YPGBGYIRJKQKPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.77, ALogP 5.76, HBA 4, HBD 1, PSA 73.2, QED 0.64
Compound (SMILES): O=C(CSC(=O)N1CCCc2cc(Cl)cc(Cl)c21)Nc1ccc(C(=O)NCc2ccccc2)cc1Cl
InChIKey: GCSGUSKCFDTWJA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 562.91, ALogP 6.82, HBA 4, HBD 2, PSA 78.51, QED 0.35
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: CKOJPIRIFOCJML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 507.85, ALogP 5.29, HBA 5, HBD 1, PSA 83.55, QED 0.61
Compound (SMILES): NCCCNC(=O)c1ccc(NC(=O)CSC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: HMOAABYAIGYFNW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 529.88, ALogP 4.97, HBA 5, HBD 3, PSA 104.53, QED 0.44
Compound (SMILES): CC(C)CN(C(=O)c1ccc(F)cc1Cl)[C@H]1CCNC1
InChIKey: GZJJRCVIVJXCPO-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 298.79, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1C(C)C)[C@H]1CCNC1
InChIKey: WUTRVCAUFFQVGX-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 288.44, ALogP 3.27, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)CN(C(=O)c1cccc(Cl)c1Cl)[C@@H]1CCNC1
InChIKey: PIKCALBGLDBAKK-LLVKDONJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]noradrenaline from human NET receptor expressed in HEK293 cells by scintillation counting
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 315.24, ALogP 3.45, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: IJQXEOBXNKFUOJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.91, ALogP 4.86, HBA 3, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): N#CCCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: PLHSBHYVGMRRQD-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 367.88, ALogP 5.21, HBA 2, HBD 1, PSA 56.13, QED 0.81
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCO)(c2ccccc2)C1
InChIKey: RIFYAWGYIHDAHH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.87, ALogP 4.29, HBA 2, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCCO)(c2ccccc2)C1
InChIKey: YVZSCJHEMPRIEE-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 372.9, ALogP 4.68, HBA 2, HBD 2, PSA 52.57, QED 0.8
Compound (SMILES): NC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: NDVUCAXUMZGNKP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.9, ALogP 4.17, HBA 2, HBD 2, PSA 75.43, QED 0.81
Compound (SMILES): CNC(C)Cc1ccc(SC)cc1
InChIKey: WWHIYWVWPXXBTC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 195.33, ALogP 2.56, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CCNC(C)Cc1ccc(SC)cc1
InChIKey: LAWDOCPCCFOXQO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.36, ALogP 2.95, HBA 2, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: HBDRPGIVGNPAHP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 492.77, ALogP 3.82, HBA 5, HBD 2, PSA 118.8, QED 0.67
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC2C(=O)N2CCCc3cc(Cl)cc(Cl)c32)c(Cl)c1
InChIKey: MXVZQFQXUZRZIR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 502.81, ALogP 3.85, HBA 4, HBD 2, PSA 109.57, QED 0.66
Compound (SMILES): CN(C)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: SQMRZYILEJFWLA-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 385.94, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCCC(CCC2=NNNN2)(c2ccccc2)C1
InChIKey: DAHUROVPPIYTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 412.93, ALogP 3.61, HBA 5, HBD 4, PSA 80.79, QED 0.6
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)NC1=NNNN1
InChIKey: PKPQLLBQJIRCMS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 455.95, ALogP 2.69, HBA 6, HBD 5, PSA 109.89, QED 0.48
Compound (SMILES): CNC(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: ANRFQNJNXPRQGM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 399.92, ALogP 4.43, HBA 2, HBD 2, PSA 61.44, QED 0.78
Compound (SMILES): CCN(CC)C(=O)CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1
InChIKey: YWSWCOZFNGPLJG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 442, ALogP 5.55, HBA 2, HBD 1, PSA 52.65, QED 0.61
Compound (SMILES): CSc1ccc(CC(C)NC(C)C)cc1
InChIKey: AXPWXKFQWMGHHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 223.38, ALogP 3.34, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): CSc1ccc(CC(C)NC2CC2)cc1
InChIKey: FUPSDUNHOVTEQY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 221.37, ALogP 3.09, HBA 2, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): C=CCNC(C)Cc1ccc(SC)cc1
InChIKey: QEAUILQRYNKCJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 221.37, ALogP 3.12, HBA 2, HBD 1, PSA 12.03, QED 0.58
Compound (SMILES): C#CCNC(C)Cc1ccc(SC)cc1
InChIKey: UPHGABWYFBVICE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 219.35, ALogP 2.56, HBA 2, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): CSc1ccc(CC(C)NCCO)cc1
InChIKey: QIHVJZFQSKBHDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 225.36, ALogP 1.92, HBA 3, HBD 2, PSA 32.26, QED 0.73
Compound (SMILES): COCCNC(C)Cc1ccc(SC)cc1
InChIKey: MDSVGWNIKXFCMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 239.38, ALogP 2.58, HBA 3, HBD 1, PSA 21.26, QED 0.58
Compound (SMILES): CSc1ccc(CC(C)N(C)C)cc1
InChIKey: NFRBJBFYUNQIQP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 209.36, ALogP 2.9, HBA 2, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CSc1ccc(CC(C)N(C)O)cc1
InChIKey: SQRQFCPZJCFFPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Induction of human SERT-dependent cytotoxicity in SERT expressing HEK293 cells after 48 hrs by neutral red assay
Measurement: EC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 211.33, ALogP 2.66, HBA 3, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): Cc1cc(C)c(N(C)C(=O)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIKey: AGHMFOBRJGGWOS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 455.99, ALogP 3.84, HBA 5, HBD 2, PSA 109.57, QED 0.71
Compound (SMILES): O=C(CCC1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N1CCOCC1
InChIKey: RPEDWPSRPWEPAU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 455.99, ALogP 4.54, HBA 3, HBD 1, PSA 61.88, QED 0.72