lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#C/N=C(\N)NCCCCc1c[nH]cn1
InChIKey: BDBQKEQJJZXSDB-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 206.25, ALogP 0.12, HBA 3, HBD 3, PSA 102.88, QED 0.28
Compound (SMILES): CN/C(=N\C#N)NCCCCc1c[nH]cn1
InChIKey: SESBNJZEWNWYQM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP 0.38, HBA 3, HBD 3, PSA 88.89, QED 0.29
Compound (SMILES): CCN/C(=N\C#N)NCCCCc1c[nH]cn1
InChIKey: FJZUWLCPOQUBLF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 234.31, ALogP 0.77, HBA 3, HBD 3, PSA 88.89, QED 0.29
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cc1
InChIKey: VSEFZWVBYMRIEE-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 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: 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 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 100 nM (pChEMBL 7)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 482.47, ALogP 4, HBA 7, HBD 2, PSA 103.17, QED 0.51
Compound (SMILES): CC(C)[C@H]1C[C@@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: XCQRCUWALUALGH-YGRLFVJLSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.89, ALogP 2.36, HBA 6, HBD 2, PSA 101.29, QED 0.79
Compound (SMILES): O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1C1CCCCC1
InChIKey: RFDQVDRDXJWAMK-DYVFJYSZSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.95, ALogP 3.29, HBA 6, HBD 2, PSA 101.29, QED 0.73
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 human aromatase extracted from placental microsomes using [1beta-3H]androstenedione as substrate after 20 mins
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ARRWGFAZPMUOQP-QWRGUYRKSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 332.47, ALogP -0.45, HBA 5, HBD 5, PSA 127.31, QED 0.26
Compound (SMILES): COc1ccccc1NC(=O)c1cnc2ccc(-c3ccccc3)cn12
InChIKey: MXJBXTJDRDZTNZ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 343.39, ALogP 4.26, HBA 4, HBD 1, PSA 55.63, QED 0.6
Compound (SMILES): Cc1nc2ccc(-c3ccccc3)cn2c1C(=O)Nc1ccccc1Cl
InChIKey: WHMNCKBUNQISMC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 361.83, ALogP 5.22, HBA 3, HBD 1, PSA 46.4, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3CCNCC3)cn12.O=C(O)C(=O)O
InChIKey: ODBJGLKPAQMCJA-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 354.84, ALogP 3.71, HBA 4, HBD 2, PSA 58.43, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cnc2ccc(C3(O)CCNCC3)cn12
InChIKey: NFPDLYRGXRIUTG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 370.84, ALogP 2.81, HBA 5, HBD 3, PSA 78.66, QED 0.66
Compound (SMILES): Cc1nc2ccc(Br)cn2c1C(=O)Nc1ccccc1Cl
InChIKey: ZUSNVDFABMKMFR-UHFFFAOYSA-N
Target: Ephrin type-B receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P54753
Assay: Inhibition of human recombinant EphB3 kinase-mediated BTK-peptide phosphorylation assessed as 33P incorporation after 30 mins by scintillation counting
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 364.63, ALogP 4.31, HBA 3, HBD 1, PSA 46.4, QED 0.74
Compound (SMILES): COc1ccc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc1OC
InChIKey: DSLKCOAGUPWVOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 472 nM (pChEMBL 6.329999923706055)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 399.47, ALogP 4.26, HBA 6, HBD 1, PSA 59.76, QED 0.61
Compound (SMILES): CC(C)N/C(=N\C#N)NCCCCc1c[nH]cn1
InChIKey: BWNYFRHMGXLSFD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 248.33, ALogP 1.16, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): CC(C)CN/C(=N\C#N)NCCCCc1c[nH]cn1
InChIKey: MCSIYZQWCBJHGE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 262.36, ALogP 1.4, HBA 3, HBD 3, PSA 88.89, QED 0.3
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(Cl)cc2)nc1
InChIKey: RVCJMLBYBBJSCR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 < 100 nM (pChEMBL 7)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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: 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 403.51, ALogP 3.28, HBA 5, HBD 1, PSA 82.85, QED 0.72
Compound (SMILES): O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CCNCC3)cn1
InChIKey: XMZLAALFKXKNLF-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 439.51, ALogP 3.14, HBA 5, HBD 2, PSA 88.16, QED 0.64
Compound (SMILES): O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(Oc2ccc(F)cc2)nc1
InChIKey: KUANGLIYWBBCGA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI-TN-5B1-4 insect sells assessed as hydrogen peroxide production by fluorimetric method
Measurement: IC50 = 8.61 nM (pChEMBL 8.0600004196167)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.47, ALogP 2.98, HBA 7, HBD 2, PSA 103.17, QED 0.6
Compound (SMILES): C[C@@H]1[C@H](C)[C@]1(NS(=O)(=O)c1ccc(-n2cc(Cl)cn2)s1)C(=O)O
InChIKey: JDSLPJPAJIWLER-BWPRHRIFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.86, ALogP 1.97, HBA 6, HBD 2, PSA 101.29, QED 0.83
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: Displacement of [35S]MK0677 from human GHS-R1a
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 612.79, ALogP 5.25, HBA 7, HBD 6, PSA 149.02, QED 0.11
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: ADKICSRVDIFTQJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 375.49, ALogP 4.19, HBA 3, HBD 3, PSA 87.3, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCN)cc2)cc1
InChIKey: HCGBUHQBTSGJRX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.56, ALogP 3.69, HBA 4, HBD 4, PSA 113.32, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O
InChIKey: YZOIAFQLFZEBII-QWRGUYRKSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 317.46, ALogP 0.46, HBA 4, HBD 4, PSA 101.29, QED 0.46
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
InChIKey: YUIJDCHSZUDEQZ-HOTGVXAUSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 405.52, ALogP 0.22, HBA 5, HBD 6, PSA 143.1, QED 0.23
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
InChIKey: IPDDWJJFMCLJBE-GJZGRUSLSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 433.54, ALogP -0.64, HBA 5, HBD 8, PSA 178.98, QED 0.1
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 kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) using unphosphorylated GST-tagged MAP2K7 substrate protein assessed as phosphorylation by ELISA
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.53, ALogP 5.09, HBA 6, HBD 1, PSA 59.76, QED 0.56
Compound (SMILES): Cc1[nH]cnc1CSCCN/C(=N/C#N)NCCC(c1ccccc1)c1ccccc1
InChIKey: PONRMGFNMBCHOU-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19 protein by steady-state GTPase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.6, ALogP 4.19, HBA 4, HBD 3, PSA 88.89, QED 0.19
Compound (SMILES): NC(=O)/N=C(/NCCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: INJHTQJNDUHTDR-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.39, ALogP 1.2, HBA 2, HBD 4, PSA 108.19, QED 0.35
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 = 645.65 nM (pChEMBL 6.190000057220459)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
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: 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 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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
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: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A using histone H1 substrate after 30 mins by 33P-ATP filter-binding assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
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 JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
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: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.62, ALogP 4.47, HBA 4, HBD 4, PSA 113.32, QED 0.38
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC(C)(C)NCC)cc2)cc1
InChIKey: QYENYBTUVWOIOP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.67, ALogP 5.12, HBA 4, HBD 4, PSA 99.33, QED 0.3
Compound (SMILES): CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CN)cc2)cc1
InChIKey: AGUXGNJNKDLAHB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of human GHS-R1a
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 404.54, ALogP 3.65, HBA 4, HBD 4, PSA 113.32, QED 0.45
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: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS
InChIKey: QMLNJLBPABZPLC-OALUTQOASA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 424.53, ALogP 1.34, HBA 4, HBD 5, PSA 117.08, QED 0.33
Compound (SMILES): NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS
InChIKey: HXSBYZSNUOFHPT-SFTDATJTSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 463.56, ALogP 1.82, HBA 4, HBD 6, PSA 132.87, QED 0.21
Compound (SMILES): CSCC[C@H](NC(=O)CS)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MYOZLCFHUIZHSH-UWVGGRQHSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 350.51, ALogP -0.75, HBA 6, HBD 5, PSA 127.31, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CS)C(N)=O
InChIKey: XUMOSFCGTFGSIQ-HOCLYGCPSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 376.48, ALogP 0.75, HBA 4, HBD 5, PSA 117.08, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PCUOKSDESXQUNX-DVJZZOLTSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa LasB by fluorimetric assay in buffer of pH 7.2
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 378.45, ALogP -0.52, HBA 5, HBD 6, PSA 137.31, QED 0.34
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)cc(OCC)c1N
InChIKey: BKXYGWGAVWDKTL-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 178 nM (pChEMBL 6.75)
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: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of SST14 from human recombinant SST5 receptor expressed in CHO cells by radioligand binding assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.57, ALogP 4.86, HBA 7, HBD 1, PSA 68.99, QED 0.52
Compound (SMILES): NC(=O)/N=C(/NCCCCc1ccccc1)NCCCc1c[nH]cn1
InChIKey: BIXSTJUYDSCGLQ-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 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 342.45, ALogP 1.98, HBA 2, HBD 4, PSA 108.19, QED 0.32
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=N)NCCCc2c[nH]cn2)cc1
InChIKey: LSZWATPWPJETFE-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 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 321.41, ALogP 1.15, HBA 4, HBD 4, PSA 110.73, QED 0.36
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NS(=O)(=O)CCc1ccccc1
InChIKey: YCQTVOPSJIIHAH-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 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 335.43, ALogP 1.03, HBA 4, HBD 4, PSA 110.73, QED 0.33
Compound (SMILES): CC(=O)NCCCCCC(=O)N[C@H](CCCCN)C(=O)NCCCCCC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(N)=O
InChIKey: YGLWNSBTOBJZDK-UBFVSLLYSA-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 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 725.94, ALogP -2.05, HBA 9, HBD 13, PSA 338.41, QED 0.02
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)c1ccccc1)C(N)=O
InChIKey: VWNMNIIIGPCSIB-MPFGFTFXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 788.01, ALogP -0.75, HBA 9, HBD 13, PSA 338.41, QED 0.03
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: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of PKACalpha in presence of 100 uM ATP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 831.04, ALogP -1.65, HBA 10, HBD 14, PSA 381.5, QED 0.02
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)Nc1ccc(C(N)=O)cc1)C(N)=O
InChIKey: FRSCIDGPVUBGSA-MPFGFTFXSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Displacement of ARC583 from ROCK2
Measurement: Kd = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 846.05, ALogP -1.26, HBA 10, HBD 15, PSA 393.53, 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 expressed in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 453.97, ALogP 3.54, HBA 5, HBD 2, PSA 109.57, QED 0.74
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)CC(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: DGISRSDXKSEZSN-FXVARTTMSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 469.71, ALogP 7.7, HBA 3, HBD 2, PSA 69.89, QED 0.23
Compound (SMILES): C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)C[C@@H](O)CC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)OCc2ccccc2)CCC1(C)C
InChIKey: UNAZVGJRIFTACB-JUONXGNCSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 560.86, ALogP 9.14, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CC(=O)O[C@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]2(C)C1
InChIKey: LWVMOLORVNXHQN-LYQIAVTOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 498.75, ALogP 7.8, HBA 3, HBD 1, PSA 63.6, QED 0.31
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: PRXNFGCKYKWCPL-UDVFGRLLSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 559.84, ALogP 9.22, HBA 4, HBD 1, PSA 58.89, QED 0.17
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C/C(=N\O)CC(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: XDXUYTDNPPITHR-HNQVYAIISA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 469.71, ALogP 7.56, HBA 3, HBD 2, PSA 69.89, QED 0.24
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)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: IICOLEXMVTUZHT-UQHUKLANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase assessed as release of phosphate from glucose-1-phosphate after 25 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 546.84, ALogP 8.89, HBA 3, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIKey: ADZBFIWNYZEDIG-XFULWGLBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.49
Compound (SMILES): Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)NC2CC2)CC1
InChIKey: FVNSEVZHDCNIAF-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.49, ALogP -0.67, HBA 7, HBD 2, PSA 105.7, QED 0.47
Compound (SMILES): Cl.N#Cc1ccc(NC(=O)CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)nc1
InChIKey: KDSPQSSYBOQCBW-PKLMIRHRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.52, ALogP -0.04, HBA 9, HBD 2, PSA 142.38, QED 0.47
Compound (SMILES): Cl.N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(CC(=O)Nc2cccnc2Cl)CC1
InChIKey: XTFLGPAQMHMUMH-PFEQFJNWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of pig kidney DPP4 by spectrophotometric method
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 437.96, ALogP 0.74, HBA 8, HBD 2, PSA 118.59, QED 0.38
Compound (SMILES): O=C(c1cccc(Cl)c1Cl)N(C1=CCOC=C1)[C@H]1CCNC1
InChIKey: AUYQRPCINYAISL-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]5HT from human 5HT transporter expressed in HEK293 cells by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 280.8, ALogP 2.8, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CSc1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCN2)cc1
InChIKey: RWJCMMQLIQESEK-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 2545 nM (pChEMBL 5.590000152587891)
Descriptors: MW 289.4, ALogP 1.71, HBA 4, HBD 2, PSA 64.92, QED 0.81
Compound (SMILES): CCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIKey: WDIOLMZFWMAZKM-KKUMJFAQSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 303.43, ALogP 1.72, HBA 4, HBD 2, PSA 64.92, QED 0.84
Compound (SMILES): N#C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@](F)(c2ccccc2)CN1
InChIKey: DVNLMXZGWUFTRG-BJLQDIEVSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 337.4, ALogP 2.46, HBA 3, HBD 2, PSA 64.92, QED 0.88
Compound (SMILES): CS[C@]1(c2ccccc2)CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIKey: TZBLNMJCFRIOTQ-ZJOUEHCJSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 365.5, ALogP 2.86, HBA 4, HBD 2, PSA 64.92, QED 0.83
Compound (SMILES): N#CC1(NC(=O)[C@@H]2C[C@H](F)CN2)CC1
InChIKey: RMOKMHUGFOXWMB-BQBZGAKWSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 197.21, ALogP -0.14, HBA 3, HBD 2, PSA 64.92, QED 0.65
Compound (SMILES): CS[C@@H]1CN[C@H](C(=O)NC2(C#N)CC2)C1
InChIKey: XHSDBDAODUWXLQ-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 225.32, ALogP 0.25, HBA 4, HBD 2, PSA 64.92, QED 0.72
Compound (SMILES): N#C[C@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@H]1c1ccccc1
InChIKey: HVFTYIZBZCEIPF-PWNZVWSESA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant cathepsin C
Measurement: IC50 = 2193 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.31, ALogP 1.25, HBA 3, HBD 2, PSA 64.92, QED 0.87
Compound (SMILES): CCCCC1N(CC2CCCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3ccccc3C)CC1)CC2
InChIKey: CPRSUYJBVWDQCV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 509.74, ALogP 6.03, HBA 4, HBD 0, PSA 53.09, QED 0.45
Compound (SMILES): CCCCC1N(CC2CCCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: BQGPVKKNJCGGSP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 509.74, ALogP 5.94, HBA 4, HBD 0, PSA 53.09, QED 0.46
Compound (SMILES): CCCCC1N(CC2CCOCC2)C(=O)OC12CCN(C1CCN(C(=O)c3c(C)cccc3C)CC1)CC2
InChIKey: GSGHHANFVYYMSM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]RANTES from human CCR5 receptor co-transfected with Galphai6 in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 525.73, ALogP 5.18, HBA 5, HBD 0, PSA 62.32, QED 0.49
Compound (SMILES): CC1(c2ccccc2)CCCN(C(=O)NCc2ccc(-c3ccc4[nH]ccc4c3)cc2)C1
InChIKey: HIQKQNMARNQIET-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 1 nM (pChEMBL 9)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 374.49, ALogP 3.94, HBA 3, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LATYEZNGPQKAIK-QFZPXPOBSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.57, ALogP 0.51, HBA 12, HBD 4, PSA 170.44, QED 0.32
Compound (SMILES): C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: KLFIUQCKSSAFFU-ANNBSXMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 = 44600 nM (pChEMBL 4.349999904632568)
Descriptors: MW 632.57, ALogP -0.38, HBA 15, HBD 7, PSA 231.13, QED 0.15
Compound (SMILES): C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@@H]3C[C@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: FCHVXNVDFYXLIL-QYDSDWLYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase by spectrofluorimetry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.47, ALogP -1.65, HBA 12, HBD 6, PSA 184.6, QED 0.25
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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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 Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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)N2CCCc3cc(Cl)ccc32)c(Cl)c1
InChIKey: ZDQQNHIPLGUZCD-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 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)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 Y181C mutant in human MT4 cells after 72 hrs by spread assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.39, ALogP 3.89, HBA 5, HBD 2, PSA 109.57, QED 0.7