lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nnc(-c2sc(N3CCOCC3)c(C#N)c2-c2ccc(Cl)cc2)o1
InChIKey: FPSKKYYRPCEYKR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 386.86, ALogP 4.14, HBA 7, HBD 0, PSA 75.18, QED 0.67
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIKey: XPMQWMAEFFQIRZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 406.3, ALogP 4.22, HBA 6, HBD 1, PSA 77.83, QED 0.71
Compound (SMILES): N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1
InChIKey: MUENOTXSRZEFJV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 380.41, ALogP 2.92, HBA 7, HBD 1, PSA 101.62, QED 0.75
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(C(F)(F)F)cc1)c1sc2ccccc2c1C
InChIKey: KYLNIGQUNWBCJI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 456.47, ALogP 7.78, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(OC(F)(F)F)cc1)c1sc2ccccc2c1C
InChIKey: BMJFFVYIVRGIMZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 472.47, ALogP 7.66, HBA 5, HBD 0, PSA 44.76, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(Cc1cc(F)cc(F)c1)c1sc2ccccc2c1C
InChIKey: QVXHAEQGELTBNQ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 424.45, ALogP 7.04, HBA 4, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C
InChIKey: QVXXUZFSNZSAAQ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 424.45, ALogP 7.04, HBA 4, HBD 0, PSA 35.53, QED 0.36
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(Cl)c(Cl)c1)c1sc2ccccc2c1C
InChIKey: PXZQZBFZSFAGOJ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 457.36, ALogP 8.07, HBA 4, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(Cl)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIKey: SCLRJKWGFLQUSL-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 490.91, ALogP 8.43, HBA 4, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(C(F)(F)F)c1)c1sc2ccccc2c1C
InChIKey: ZYDVZHYXGHVUBZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 474.46, ALogP 7.92, HBA 4, HBD 0, PSA 35.53, QED 0.25
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1cc2ccccc2s1
InChIKey: OHAAVQXWGVFRQO-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.42, ALogP 6.73, HBA 4, HBD 0, PSA 35.53, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CC1
InChIKey: OAXDXIMQMUHFLR-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.49, ALogP 7.61, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCC1
InChIKey: KUJOQYYEIGHYEW-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 464.51, ALogP 8, HBA 4, HBD 0, PSA 35.53, QED 0.3
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCCC1
InChIKey: IHVIOXZUOAYYNV-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 478.54, ALogP 8.39, HBA 4, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C1CCCCC1
InChIKey: BANAYAVDRKIVRZ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 492.57, ALogP 8.78, HBA 4, HBD 0, PSA 35.53, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1CC(C)(C)C
InChIKey: CHBSSVLVGYVFLG-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.56, ALogP 8.32, HBA 4, HBD 0, PSA 35.53, QED 0.29
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C(C)C
InChIKey: LMTAJJNHNOKNJI-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.5, ALogP 7.85, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): CCCP(=O)(CCC)C(Cc1ccc(F)c(F)c1)c1sc2ccccc2c1C
InChIKey: CPHLHKBFTUDQBK-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 420.51, ALogP 7.95, HBA 2, HBD 0, PSA 17.07, QED 0.34
Compound (SMILES): Cc1c(C(Cc2ccc(F)c(F)c2)P(=O)(OC(C)C)OC(C)C)sc2ccccc12
InChIKey: DQBJKVNKQOHWGV-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.5, ALogP 7.81, HBA 4, HBD 0, PSA 35.53, QED 0.33
Compound (SMILES): Cc1c(C(Cc2ccc(F)c(F)c2)P(=O)(CC(C)C)CC(C)C)sc2ccccc12
InChIKey: QIURJPVMNLHEDS-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 448.56, ALogP 8.45, HBA 2, HBD 0, PSA 17.07, QED 0.32
Compound (SMILES): CCOP(=O)(OCC)C(c1ccccc1)c1ccc(Br)cc1
InChIKey: PCYRFMVFIJMRNJ-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 383.22, ALogP 5.8, HBA 3, HBD 0, PSA 35.53, QED 0.57
Compound (SMILES): CCOP(=O)(OCC)C(Cc1ccc(Br)cc1)c1ccccc1
InChIKey: SVKLYHUGUQKKSU-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ level measured every 5 mins by FLIPR assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 397.25, ALogP 6, HBA 3, HBD 0, PSA 35.53, QED 0.51
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)ns1
InChIKey: UVJOYSDOOBVOBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 433.97, ALogP 3.16, HBA 7, HBD 1, PSA 86.27, QED 0.62
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1
InChIKey: LMYLJJVBZNQYJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 489.05, ALogP 2.84, HBA 8, HBD 1, PSA 89.51, QED 0.55
Compound (SMILES): O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)ns2)CC1
InChIKey: GIYXHIARXSJFMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 518.08, ALogP 3.56, HBA 8, HBD 2, PSA 92.51, QED 0.47
Compound (SMILES): COc1cccc2c(-c3nsc(CN(C)CC(N)=O)n3)cn(CC3CCOCC3)c12
InChIKey: FGSFBSZHHSFTRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 429.55, ALogP 2.51, HBA 8, HBD 1, PSA 95.5, QED 0.59
Compound (SMILES): COc1cccc2c(-c3nsc(CN4CCN(CC(N)=O)CC4)n3)cn(CC3CCOCC3)c12
InChIKey: QBAABUOLEVHSGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 484.63, ALogP 2.2, HBA 9, HBD 1, PSA 98.74, QED 0.52
Compound (SMILES): COc1cccc2c(-c3nsc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12
InChIKey: DVTDJSJRQAINFU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 513.66, ALogP 2.92, HBA 9, HBD 2, PSA 101.74, QED 0.45
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)ns1
InChIKey: UPRLKAOLOKYKLO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 482.03, ALogP 2.56, HBA 8, HBD 1, PSA 111.18, QED 0.55
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)CC1
InChIKey: YSPIBVBUGAYALN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.11, ALogP 2.24, HBA 9, HBD 1, PSA 114.42, QED 0.49
Compound (SMILES): O=C(NCCO)[C@H]1CCCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)ns2)C1
InChIKey: KBIPIYSFMKEKGV-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 566.15, ALogP 2.96, HBA 9, HBD 2, PSA 117.42, QED 0.43
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1
InChIKey: AKWUNZFZIXEOPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.98, ALogP 2.37, HBA 8, HBD 1, PSA 102.65, QED 0.56
Compound (SMILES): COc1cccc2c(-c3noc(CN(C)CC(N)=O)n3)cn(CC3CCOCC3)c12
InChIKey: JUAOYUSMUVQZHT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.48, ALogP 2.04, HBA 8, HBD 1, PSA 108.64, QED 0.6
Compound (SMILES): COc1cccc2c(-c3noc(CN4CCC(C(=O)NCCO)CC4)n3)cn(CC3CCOCC3)c12
InChIKey: HSDWONHLQMASLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 497.6, ALogP 2.45, HBA 9, HBD 2, PSA 114.88, QED 0.46
Compound (SMILES): CN(CC(N)=O)Cc1nc(-c2cn(CC3CCS(=O)(=O)CC3)c3c(Cl)cccc23)no1
InChIKey: UTSDQCKNZDPUEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465.96, ALogP 2.09, HBA 8, HBD 1, PSA 124.32, QED 0.57
Compound (SMILES): NC(=O)CN1CCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)no2)CC1
InChIKey: ZCEXMPINLFGGOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 521.04, ALogP 1.77, HBA 9, HBD 1, PSA 127.56, QED 0.5
Compound (SMILES): O=C(NCCO)C1CCN(Cc2nc(-c3cn(CC4CCS(=O)(=O)CC4)c4c(Cl)cccc34)no2)CC1
InChIKey: AYQHXZNAAKQLKW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 550.08, ALogP 2.49, HBA 9, HBD 2, PSA 130.56, QED 0.44
Compound (SMILES): COCCC1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: HBHITDXIYSZXSX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 588.71, ALogP 5.51, HBA 6, HBD 1, PSA 96.35, QED 0.26
Compound (SMILES): CCC1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIKey: QVSAKQDEIVRNKI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.69, ALogP 5.88, HBA 5, HBD 1, PSA 87.12, QED 0.28
Compound (SMILES): O=C(CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)N1CCC(Cc2ccccc2)C1
InChIKey: ADXYLZDRWMSWLX-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-2 from human CCK1 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: IC50 = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 606.73, ALogP 6.18, HBA 5, HBD 1, PSA 87.12, QED 0.24
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1
InChIKey: KEUBHQUHTAHGOU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 43290 nM (pChEMBL 4.360000133514404)
Descriptors: MW 636.71, ALogP 7.79, HBA 9, HBD 1, PSA 144.92, QED 0.19
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(NC(=O)c1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)cc1
InChIKey: KBDHCIYVURUEFC-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 45970 nM (pChEMBL 4.340000152587891)
Descriptors: MW 574.72, ALogP 7.3, HBA 5, HBD 1, PSA 75.71, QED 0.33
Compound (SMILES): COc1ccc(C(=O)NN2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(OCc4ccccc4)cc3)C3=C2CC(C)(C)CC3=O)c(OC)n1
InChIKey: NILCLLUUQOOAGI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 using Fluor-de-Lys as substrate
Measurement: IC50 = 25018 nM (pChEMBL 4.599999904632568)
Descriptors: MW 635.76, ALogP 6.71, HBA 8, HBD 1, PSA 107.06, QED 0.29
Compound (SMILES): c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(-c3ccncc3)nc2c1
InChIKey: ZUTXVYDXDZGDRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 328.38, ALogP 4.04, HBA 5, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): Fc1ccc(-c2nc(Nc3cc[nH]n3)c3ccccc3n2)cc1
InChIKey: REUDMXPMMLBGBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 305.32, ALogP 3.9, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): Cc1cc(Nc2nc(-c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: CPRAZTHDRGGAFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 1162 nM (pChEMBL 5.929999828338623)
Descriptors: MW 319.34, ALogP 4.21, HBA 4, HBD 2, PSA 66.49, QED 0.59
Compound (SMILES): Fc1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: UNZSDXRINAKFIJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 345.38, ALogP 4.78, HBA 4, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)cc1
InChIKey: ZEBQWHPMCNQVSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.39, ALogP 4.64, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NC3CCCCC3)nc2c1
InChIKey: BMZPYOBSEOUYRV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 348.45, ALogP 4.72, HBA 5, HBD 3, PSA 78.52, QED 0.62
Compound (SMILES): c1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCC3CC3)nc2c1
InChIKey: FTXPSVKBMQSINX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 320.4, ALogP 3.8, HBA 5, HBD 3, PSA 78.52, QED 0.64
Compound (SMILES): Fc1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: HNXZOWROIBLYSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.32, ALogP 3.63, HBA 4, HBD 2, PSA 66.49, QED 0.77
Compound (SMILES): NC(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: XESDAULTUOUYHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.36, ALogP 2.59, HBA 5, HBD 3, PSA 109.58, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: FYTPLMUJRNLUPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 370.44, ALogP 2.86, HBA 6, HBD 3, PSA 112.66, QED 0.61
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: ZAODASWQXIXXRK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 355.42, ALogP 2.89, HBA 6, HBD 2, PSA 100.63, QED 0.73
Compound (SMILES): CS(=O)(=O)NCc1ccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: PAJKWVSSOAMVSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.47, ALogP 2.54, HBA 6, HBD 3, PSA 112.66, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: FHHGZDHFDOSYOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 302.34, ALogP 3.36, HBA 5, HBD 2, PSA 90.28, QED 0.77
Compound (SMILES): c1cncc(-c2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: VGGLCLRJOAFYQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.32, ALogP 2.88, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCCC2)n1
InChIKey: QISLXMFBZJOAMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 298.39, ALogP 3.57, HBA 5, HBD 3, PSA 78.52, QED 0.79
Compound (SMILES): CC(C)CCNc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: YJXMRNIXSATUOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 286.38, ALogP 3.28, HBA 5, HBD 3, PSA 78.52, QED 0.73
Compound (SMILES): c1ccc(CNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: OIMKFLPRSBFHMX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.37, ALogP 3.43, HBA 5, HBD 3, PSA 78.52, QED 0.65
Compound (SMILES): Fc1cccc(CCNc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIKey: OQQNZQAJQCETFT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 338.39, ALogP 3.61, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): Clc1ccccc1CCNc1nccc(Nc2cc(C3CC3)[nH]n2)n1
InChIKey: UEQIBRYPDWTFJX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 354.85, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.59
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NCC2CC2)n1
InChIKey: YKVKVDCVYMCZOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.34, ALogP 2.64, HBA 5, HBD 3, PSA 78.52, QED 0.75
Compound (SMILES): c1cc(Nc2cc(C3CC3)[nH]n2)nc(NC2CCCC2)n1
InChIKey: GBEKNGRAOMTVOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 284.37, ALogP 3.18, HBA 5, HBD 3, PSA 78.52, QED 0.79
Compound (SMILES): CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2ccccc2)n1
InChIKey: GTNGLDDJVMYWNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.47, ALogP 3.46, HBA 6, HBD 3, PSA 81.76, QED 0.57
Compound (SMILES): CN1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)CC1
InChIKey: DPQONKTXXSIFKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 375.48, ALogP 3.24, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)CC1
InChIKey: FCNWQYLAHXYKOI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 403.53, ALogP 4.24, HBA 6, HBD 3, PSA 81.76, QED 0.55
Compound (SMILES): CN1CCC(Nc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)CC1
InChIKey: OSJXAIWPWZTJND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.51, ALogP 3.99, HBA 6, HBD 3, PSA 81.76, QED 0.59
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3ccccc3)n2)C1
InChIKey: PQICVAXZZYDYLU-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 389.51, ALogP 3.63, HBA 6, HBD 2, PSA 72.97, QED 0.67
Compound (SMILES): c1ccc(-c2nc(Nc3cc(C4CC4)[nH]n3)cc(OCCN3CCCC3)n2)cc1
InChIKey: OCGINCPWVLXZTE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 390.49, ALogP 3.96, HBA 6, HBD 2, PSA 78.96, QED 0.61
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N)c3)n2)C1
InChIKey: DADDNXVLEUVZRM-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 414.52, ALogP 3.5, HBA 7, HBD 2, PSA 96.76, QED 0.64
Compound (SMILES): CN(C)CCNc1cc(Nc2cc(C3CC3)[nH]n2)nc(-c2cccc(C#N)c2)n1
InChIKey: WMODXSKMIFEZMW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 388.48, ALogP 3.33, HBA 7, HBD 3, PSA 105.55, QED 0.54
Compound (SMILES): CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N)c3)n2)CC1
InChIKey: LPXXFUOLEXGIOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 428.54, ALogP 4.11, HBA 7, HBD 3, PSA 105.55, QED 0.52
Compound (SMILES): CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(S(C)(=O)=O)c3)n2)CC1
InChIKey: MSVJWTXNMZSJHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 481.63, ALogP 3.64, HBA 8, HBD 3, PSA 115.9, QED 0.45
Compound (SMILES): CN(C)[C@@H]1CCN(c2cc(Nc3ccccn3)nc(-c3cccc(C#N)c3)n2)C1
InChIKey: RVONZPKUQHHDTQ-GOSISDBHSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 385.48, ALogP 3.29, HBA 7, HBD 1, PSA 80.97, QED 0.72
Compound (SMILES): COc1ccnc(Nc2cc(N3CC[C@@H](N(C)C)C3)nc(-c3ccccc3)n2)c1
InChIKey: DKYJSXUQQLLXBR-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase PknB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WI81
Assay: Inhibition of Mycobacterium tuberculosis GST-fused PknB expressed in Escherichia coli assessed as GarA substrate phosphorylation after 30 mins
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 390.49, ALogP 3.43, HBA 7, HBD 1, PSA 66.41, QED 0.69
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: CXIJRPMGXAAZGG-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 492.02, ALogP 4.54, HBA 6, HBD 1, PSA 70.59, QED 0.53
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: SBJXSLMVEVXKIR-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 541.57, ALogP 4.79, HBA 7, HBD 1, PSA 79.82, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCOCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: NKOTWZZRMWMDNI-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 555.56, ALogP 4.32, HBA 7, HBD 1, PSA 96.89, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: AQMDWSLAJBAKTJ-KPKJPENVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 553.59, ALogP 5.47, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: FPPXBXDJKKLXJX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 539.56, ALogP 5.08, HBA 6, HBD 1, PSA 87.66, QED 0.44
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(N4CCCC4=O)CC3)nc(C)c2c1)c1ccc(OC(F)(F)F)cc1
InChIKey: PCGFEMQZPUYTBH-FBMGVBCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 553.59, ALogP 5.47, HBA 6, HBD 1, PSA 87.66, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N3CCCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: GHLQEKCZCZRZDW-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 490.01, ALogP 4.83, HBA 5, HBD 1, PSA 78.43, QED 0.52
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(N4CCCC4=O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: ATFTUBUFUYXQQA-FBMGVBCBSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 504.03, ALogP 5.22, HBA 5, HBD 1, PSA 78.43, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(N3CCCS3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: LCGNRPSUFRILES-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 575.61, ALogP 4.49, HBA 7, HBD 1, PSA 104.73, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(N3C(=O)CCC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZFMWILDHXFMBDB-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.54, ALogP 4.61, HBA 7, HBD 1, PSA 104.73, QED 0.35
Compound (SMILES): Cc1nc(N2CCC(N3CCOC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MAPBXAOIQWVKOY-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 541.53, ALogP 4.91, HBA 7, HBD 1, PSA 96.89, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CC(C)(C)OC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: VJWQBVKSCZYOTH-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 569.58, ALogP 5.69, HBA 7, HBD 1, PSA 96.89, QED 0.38
Compound (SMILES): Cc1nc(N2CCC(N3CCNC3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZIFGIPYSZZOZKD-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 540.55, ALogP 4.48, HBA 6, HBD 2, PSA 99.69, QED 0.45
Compound (SMILES): Cc1nc(N2CCC(N3CCN(C)C3=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: MQGZHPDIMBWCGK-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 554.57, ALogP 4.82, HBA 6, HBD 1, PSA 90.9, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(N3CCNS3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: REZGOENDOBTDIU-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 576.6, ALogP 3.61, HBA 7, HBD 2, PSA 116.76, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(N3CCN(C)S3(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: ZXKQTSXPMBBASV-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 590.63, ALogP 3.95, HBA 7, HBD 1, PSA 107.97, QED 0.43
Compound (SMILES): Cc1nc(N2CCC(NC(=O)C3CC3)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: UDWIWMSIWCEFHC-NYYWCZLTSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 490.01, ALogP 4.74, HBA 5, HBD 2, PSA 87.22, QED 0.49
Compound (SMILES): Cc1nc(N2CCC(NS(C)(=O)=O)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: APJHPDHCTJFODM-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 500.02, ALogP 3.76, HBA 6, HBD 2, PSA 104.29, QED 0.5
Compound (SMILES): C/C(=C\C(=O)Nc1ccc2nc(N3CCC(NS(C)(=O)=O)CC3)nc(C)c2c1)c1ccc(Cl)cc1
InChIKey: JEDWKYAQYBVVLM-JQIJEIRASA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 514.05, ALogP 4.15, HBA 6, HBD 2, PSA 104.29, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(NC(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc12
InChIKey: UFEZSPPUQRKFRG-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 479.97, ALogP 3.32, HBA 6, HBD 3, PSA 107.45, QED 0.47
Compound (SMILES): COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(Cl)cc4)ccc3n2)CC1
InChIKey: AYPYBHONFLZDMF-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 494, ALogP 3.97, HBA 6, HBD 2, PSA 96.45, QED 0.48
Compound (SMILES): Cc1nc(N2CCC(NC(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: CHMSMLLJGXNQMJ-RUDMXATFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.52, ALogP 3.57, HBA 7, HBD 3, PSA 116.68, QED 0.4
Compound (SMILES): COCC(=O)NC1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: QPPDAMYMXAOOBP-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 543.55, ALogP 4.22, HBA 7, HBD 2, PSA 105.68, QED 0.41
Compound (SMILES): COCC(=O)N(C)C1CCN(c2nc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1
InChIKey: TUUVRWKXDRBNGO-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 557.57, ALogP 4.56, HBA 7, HBD 1, PSA 96.89, QED 0.41
Compound (SMILES): Cc1nc(N2CCC(N(C)C(=O)CO)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: OVBMBOAFMCWZQK-BJMVGYQFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 543.55, ALogP 3.91, HBA 7, HBD 2, PSA 107.89, QED 0.44
Compound (SMILES): Cc1nc(N2CCC(NS(=O)(=O)N(C)C)CC2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12
InChIKey: IPKAHEIDQLFAOX-IZZDOVSWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125-I]MCH from human recombinant MCHR1 expressed in CHO-K1 cell membranes after 2 hrs by scintillation proximity assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 578.62, ALogP 3.85, HBA 7, HBD 2, PSA 116.76, QED 0.39
Compound (SMILES): CO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: QXWUAOXRWVSNDB-DBRKOABJSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.16, ALogP -2.7, HBA 8, HBD 7, PSA 203.44, QED 0.2
Compound (SMILES): CCO[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: AUJSYRIHPYQIJY-WCTZXXKLSA-N
Target: Fructose-bisphosphate aldolase, glycosomal (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P07752
Assay: Inhibition of His-tagged recombinant Trypanosoma brucei fructose bis-phosphate aldolase expressed in Escherichia coli using FBP as substrate after 5 to 15 mins
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 370.18, ALogP -2.31, HBA 8, HBD 7, PSA 203.44, QED 0.19