lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of 3H-N-Methylspiperone from DRD3 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Cc1ccc2nc(CNCCCOc3ccccc3)cc(O)c2c1
InChIKey: RPHDOVLXDYWDGF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Agonist activity at DRD4 expressed in human HEK293T cells assessed as cAMP accumulation incubated for 15 mins by split-luciferase-based biosensor analysis
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 322.41, ALogP 3.81, HBA 4, HBD 2, PSA 54.38, QED 0.65
Compound (SMILES): Nc1nc(N)c2nc(COc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: OXQRBFXBEFIQLR-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition of DCM-resistant Lactobacillus casei DHFR
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 441.4, ALogP 0.21, HBA 10, HBD 5, PSA 216.53, QED 0.3
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: MDEHFNXAMDVESV-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 268.36, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(CC(=O)O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AFGNBPYPCPUOEN-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 282.34, ALogP 4.04, HBA 2, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CC(CC(=O)O)CC(=O)c1ccc2c(c1)-c1ccccc1CC2
InChIKey: JRLIQKXFWMIXKO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 308.38, ALogP 4.14, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(CCc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIKey: QWUMUTSCDRSNSH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 284.36, ALogP 4.52, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O
InChIKey: UOKIBTZACZPMEH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 300.42, ALogP 4.88, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(CCc1ccc(S(=O)(=O)c2ccccc2)cc1)CC(=O)O
InChIKey: CEMQIVCALCGZGZ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.42, ALogP 3.56, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CC(CCc1ccc2sc3ccccc3c2c1)CC(=O)O
InChIKey: DLFAAEWKWPAVLO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 298.41, ALogP 5.1, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): CC(CCc1ccc2c(c1)-c1ccccc1S2(=O)=O)CC(=O)O
InChIKey: ZTYCTUXGWFRNDY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 330.41, ALogP 3.54, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC(CCc1ccc2c(c1)-c1ccccc1CC2)CC(=O)O
InChIKey: LWHYQVFAHZASJH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.39, ALogP 4.5, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZYYEZNOVVLHJM-ROOABVRGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 971.08, ALogP -4.42, HBA 13, HBD 12, PSA 402.61, QED 0.07
Compound (SMILES): Cl.N=C(N)c1cccc(N)c1
InChIKey: PHXHYPQRDRRSAN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of esterase activity of human thrombin assessed as decrease in p-nitrophenol production using Nalpha-Z-L-Lys-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): N=C(N)c1cccc(Br)c1
InChIKey: JKYFHENVIWHGLJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Competitive inhibition of esterase activity of human activated C1s subunit of first complement component assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 199.05, ALogP 1.73, HBA 1, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): Cc1cc(C)cc(C(=N)N)c1
InChIKey: LUYDWZDLNAWGHQ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Competitive inhibition of esterase activity of human activated C1s subunit of first complement component assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 148.21, ALogP 1.59, HBA 1, HBD 2, PSA 49.87, QED 0.46
Compound (SMILES): N=C(N)c1cccc(OCCCOc2ccccc2)c1
InChIKey: QJEDXZPWDZIUEA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 270.33, ALogP 2.82, HBA 3, HBD 2, PSA 68.33, QED 0.46
Compound (SMILES): N=C(N)c1cccc(C(=N)Nc2cccc3ccccc23)c1
InChIKey: IHNNMQCDBCUENA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of esterase activity of human thrombin assessed as decrease in p-nitrophenol production using Nalpha-Z-L-Lys-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 3.56, HBA 2, HBD 4, PSA 85.75, QED 0.44
Compound (SMILES): CNC(=O)c1ccc(OCC(O)CNC(C)C)cc1
InChIKey: WLABPMHXVGFSAJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 266.34, ALogP 0.78, HBA 4, HBD 3, PSA 70.59, QED 0.68
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(N)=O)cc1
InChIKey: GKCXZIYBNFXMHE-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 252.31, ALogP 0.52, HBA 4, HBD 3, PSA 84.58, QED 0.66
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)CCCNC2=O
InChIKey: NHRODMGFZSGUAU-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 292.38, ALogP 1.1, HBA 4, HBD 3, PSA 70.59, QED 0.73
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)OCCNC2=O
InChIKey: NBIQBNVNXPHCDH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 294.35, ALogP 0.55, HBA 5, HBD 3, PSA 79.82, QED 0.71
Compound (SMILES): CCCc1ccc(OCC(O)CNC(C)C)cc1.Cl
InChIKey: PFBVCMWDCYDCJW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 251.37, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): C/C=C/c1ccc(OCC(O)CNC(C)C)c(OC)c1
InChIKey: GLPBNWPRXQKSNJ-AATRIKPKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.38, ALogP 2.47, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): C/C=C\c1ccc(OCC(O)CNC(C)C)c(OC)c1
InChIKey: GLPBNWPRXQKSNJ-WAYWQWQTSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Antagonist activity at beta1 adrenergic receptor in isolated rat atria
Measurement: Kd = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 279.38, ALogP 2.47, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): C[C@](N)(CCCN)C(=O)O.Cl
InChIKey: IAXIQKQOWMZWGH-RGMNGODLSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of rat liver ornithine decarboxylase using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): CC(N)(CCCN)C(=O)O.Cl
InChIKey: IAXIQKQOWMZWGH-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of rat liver ornithine decarboxylase using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): Cl.NCCCC(N)c1nnn[nH]1
InChIKey: PUAPOCIMHUYCSF-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Bos taurus
UniProt: P27117
Assay: Competitive inhibition of bull prostate ornithine decarboxylase using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 156.19, ALogP -1.06, HBA 5, HBD 3, PSA 106.5, QED 0.51
Compound (SMILES): N[C@H]1CC[C@](N)(C(=O)O)CC1
InChIKey: NXXVAESNIUKCIV-IAQIWYKVSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of rat liver ornithine decarboxylase using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 158.2, ALogP -0.33, HBA 3, HBD 3, PSA 89.34, QED 0.49
Compound (SMILES): NC/C=C/C(N)C(=O)O
InChIKey: HCGJICGTMGKVIO-OWOJBTEDSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Inhibition of rat liver ornithine decarboxylase
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 130.15, ALogP -1.09, HBA 3, HBD 3, PSA 89.34, QED 0.42
Compound (SMILES): CC(C)(C)NCC(O)COc1ccc(O)c(NS(C)(=O)=O)c1.O=S(=O)(O)NC1CCCCC1
InChIKey: SYHPJPXPWPZBIK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta-2 adrenergic receptor in guinea pig trachea assessed as relaxation of spontaneously contracted muscle
Measurement: ED50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 332.42, ALogP 0.89, HBA 6, HBD 4, PSA 107.89, QED 0.55
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(O)c1.Cl
InChIKey: GWQNMEFTYFDDKD-MERQFXBCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta-2 adrenergic receptor in guinea pig trachea assessed as relaxation of spontaneously contracted muscle
Measurement: ED50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 225.29, ALogP 1.52, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): Cc1cccc(-n2cnc3c(O)nc(N)nc32)c1
InChIKey: FDIHUUUYOUAIJD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 241.25, ALogP 1.41, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1nc(O)c2ncn(-c3ccc(Cl)c(Cl)c3)c2n1
InChIKey: WGKXECLNRFMIPE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 296.12, ALogP 2.41, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): Nc1nc(O)c2ncn(-c3ccc(Cl)cc3)c2n1
InChIKey: HJXMTLKVNVHLEU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 261.67, ALogP 1.76, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): Cc1ccc(-n2cnc3c(O)nc(N)nc32)cc1
InChIKey: VEPWSVYJQDZEGD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 241.25, ALogP 1.41, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): COc1ccc(-n2cnc3c(O)nc(N)nc32)cc1
InChIKey: ANYNDUXDUCQNBL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.25, ALogP 1.11, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): Nc1nc(O)c2ncn(-c3ccccc3)c2n1
InChIKey: XOVSLVYAFGLDMS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 227.23, ALogP 1.1, HBA 6, HBD 2, PSA 89.85, QED 0.65
Compound (SMILES): Nc1nc(O)c2ncn(-c3cccc(Cl)c3)c2n1
InChIKey: MSQIUIZJKFRWIP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 261.67, ALogP 1.76, HBA 6, HBD 2, PSA 89.85, QED 0.7
Compound (SMILES): COc1cccc(-n2cnc3c(O)nc(N)nc32)c1
InChIKey: PORZPMDIMVYQJC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 257.25, ALogP 1.11, HBA 7, HBD 2, PSA 99.08, QED 0.71
Compound (SMILES): Nc1nc(O)c2ncn(-c3cccc(C(F)(F)F)c3)c2n1
InChIKey: GWXXYBIRNASSTK-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 295.22, ALogP 2.12, HBA 6, HBD 2, PSA 89.85, QED 0.72
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1
InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 165.15, ALogP 0.71, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CN(C)CCNCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UTBODEVPIGTDDR-QJPTWQEYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Bos taurus
UniProt: Q2TA32
Assay: Competitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 408.35, ALogP -2.05, HBA 9, HBD 5, PSA 166.35, QED 0.23
Compound (SMILES): CN(C)Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: RNDUGMRQOJKBRU-IVZWLZJFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Competitive inhibition of purified mouse Ehrlich ascites tumor cell thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 365.28, ALogP -1.64, HBA 8, HBD 4, PSA 154.32, QED 0.43
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CN1CCCC1
InChIKey: QQUJSHBVJRSHAM-QJPTWQEYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Competitive inhibition of purified mouse Ehrlich ascites tumor cell thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 391.32, ALogP -1.11, HBA 8, HBD 4, PSA 154.32, QED 0.44
Compound (SMILES): S=C(SSc1ccccc1)N1CCOCC1
InChIKey: JGDOQCKGDQWSEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 N/C terminal 6his tagged 3CL protease extracted from Escherichia coli BL21(DE3) using CA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as fluorescent substrate preincubated for 1 hr followed by substrate addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 271.43, ALogP 3.04, HBA 4, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CC(N)Cc1cc(Cl)c(Cl)s1.Cl
InChIKey: XZEUTOXBFJMCLG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated 5-HT uptake in Wistar rat brain synaptosomes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 210.13, ALogP 2.94, HBA 2, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: MDEHFNXAMDVESV-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 268.36, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(CC(=O)O)CC(=O)c1ccc2c(c1)-c1ccccc1CC2
InChIKey: JRLIQKXFWMIXKO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 308.38, ALogP 4.14, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(CCc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIKey: QWUMUTSCDRSNSH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 284.36, ALogP 4.52, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O
InChIKey: UOKIBTZACZPMEH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.42, ALogP 4.88, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(CCc1ccc(S(=O)(=O)c2ccccc2)cc1)CC(=O)O
InChIKey: CEMQIVCALCGZGZ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 332.42, ALogP 3.56, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CC(CCc1ccc2c(c1)-c1ccccc1S2(=O)=O)CC(=O)O
InChIKey: ZTYCTUXGWFRNDY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.41, ALogP 3.54, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC(CCc1ccc2c(c1)-c1ccccc1CC2)CC(=O)O
InChIKey: LWHYQVFAHZASJH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of total lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.39, ALogP 4.5, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZYYEZNOVVLHJM-ROOABVRGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 971.08, ALogP -4.42, HBA 13, HBD 12, PSA 402.61, QED 0.07
Compound (SMILES): Cl.N=C(N)c1cccc(N)c1
InChIKey: PHXHYPQRDRRSAN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 135.17, ALogP 0.55, HBA 2, HBD 3, PSA 75.89, QED 0.3
Compound (SMILES): N=C(N)c1cccc(OCCCOc2ccccc2)c1
InChIKey: QJEDXZPWDZIUEA-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: Competitive inhibition of esterase activity of human activated C1s subunit of first complement component assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 270.33, ALogP 2.82, HBA 3, HBD 2, PSA 68.33, QED 0.46
Compound (SMILES): N=C(N)c1cccc(C(=N)Nc2cccc3ccccc23)c1
InChIKey: IHNNMQCDBCUENA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Competitive inhibition of esterase activity of human plasmin assessed as assessed as decrease in p-nitrophenol production using N-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 288.35, ALogP 3.56, HBA 2, HBD 4, PSA 85.75, QED 0.44
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(N)=O)cc1
InChIKey: GKCXZIYBNFXMHE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.31, ALogP 0.52, HBA 4, HBD 3, PSA 84.58, QED 0.66
Compound (SMILES): CC(C)NCC(O)COc1ccc2c(c1)OCCNC2=O
InChIKey: NBIQBNVNXPHCDH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 294.35, ALogP 0.55, HBA 5, HBD 3, PSA 79.82, QED 0.71
Compound (SMILES): CCCc1ccc(OCC(O)CNC(C)C)cc1.Cl
InChIKey: PFBVCMWDCYDCJW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 251.37, ALogP 2.38, HBA 3, HBD 2, PSA 41.49, QED 0.75
Compound (SMILES): C/C=C/c1ccc(OCC(O)CNC(C)C)c(OC)c1
InChIKey: GLPBNWPRXQKSNJ-AATRIKPKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.38, ALogP 2.47, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): C/C=C\c1ccc(OCC(O)CNC(C)C)c(OC)c1
InChIKey: GLPBNWPRXQKSNJ-WAYWQWQTSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10608
Assay: Antagonist activity at beta2 adrenergic receptor in isolated rat stomach fundus
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.38, ALogP 2.47, HBA 4, HBD 2, PSA 50.72, QED 0.77
Compound (SMILES): C[C@](N)(CCCN)C(=O)O.Cl
InChIKey: IAXIQKQOWMZWGH-RGMNGODLSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of ornithine decarboxylase in rat HTC cells using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): CC(N)(CCCN)C(=O)O.Cl
InChIKey: IAXIQKQOWMZWGH-UHFFFAOYSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of ornithine decarboxylase in rat HTC cells using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): N[C@H]1CC[C@](N)(C(=O)O)CC1
InChIKey: NXXVAESNIUKCIV-IAQIWYKVSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P09057
Assay: Competitive inhibition of ornithine decarboxylase in rat HTC cells using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 158.2, ALogP -0.33, HBA 3, HBD 3, PSA 89.34, QED 0.49
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1
InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.15, ALogP 0.71, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): CN(C)CCNCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: UTBODEVPIGTDDR-QJPTWQEYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Competitive inhibition of purified mouse Ehrlich ascites tumor cell thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 408.35, ALogP -2.05, HBA 9, HBD 5, PSA 166.35, QED 0.23
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1CN1CCCC1
InChIKey: QQUJSHBVJRSHAM-QJPTWQEYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Bos taurus
UniProt: Q2TA32
Assay: Noncompetitive inhibition of purified calf thymus thymidylate synthetase using 5-[3H]-2'-deoxyuridine 5'-phosphate as substrate after 7 mins by double reciprocal plot method
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 391.32, ALogP -1.11, HBA 8, HBD 4, PSA 154.32, QED 0.44
Compound (SMILES): S=C(SSc1ccccc1)N1CCOCC1
InChIKey: JGDOQCKGDQWSEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 271.43, ALogP 3.04, HBA 4, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): CC(CCc1ccc(-c2ccccc2)cc1)CC(=O)O
InChIKey: MDEHFNXAMDVESV-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 268.36, ALogP 4.4, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): CC(CC(=O)O)CC(=O)c1ccc2c(c1)-c1ccccc1CC2
InChIKey: JRLIQKXFWMIXKO-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 308.38, ALogP 4.14, HBA 2, HBD 1, PSA 54.37, QED 0.84
Compound (SMILES): CC(CCc1ccc(Oc2ccccc2)cc1)CC(=O)O
InChIKey: QWUMUTSCDRSNSH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 284.36, ALogP 4.52, HBA 2, HBD 1, PSA 46.53, QED 0.81
Compound (SMILES): CC(CCc1ccc(Sc2ccccc2)cc1)CC(=O)O
InChIKey: UOKIBTZACZPMEH-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 300.42, ALogP 4.88, HBA 2, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): CC(CCc1ccc(S(=O)(=O)c2ccccc2)cc1)CC(=O)O
InChIKey: CEMQIVCALCGZGZ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of fatty acid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 332.42, ALogP 3.56, HBA 3, HBD 1, PSA 71.44, QED 0.84
Compound (SMILES): CC(CCc1ccc2c(c1)-c1ccccc1S2(=O)=O)CC(=O)O
InChIKey: ZTYCTUXGWFRNDY-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-coA reductase in CD rat liver microsomal-cytosol fraction assessed as inhibition of nonsaponifiable lipid synthesis using [2-14C]acetate as substrate after 90 mins by scintillation counting analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 330.41, ALogP 3.54, HBA 3, HBD 1, PSA 71.44, QED 0.78
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OZYYEZNOVVLHJM-ROOABVRGSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1b receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 971.08, ALogP -4.42, HBA 13, HBD 12, PSA 402.61, QED 0.07
Compound (SMILES): N=C(N)c1cccc(OCCCOc2ccccc2)c1
InChIKey: QJEDXZPWDZIUEA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of esterase activity of human thrombin assessed as decrease in p-nitrophenol production using Nalpha-Z-L-Tyr-ONp as substrate by spectrophotometric analysis
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 270.33, ALogP 2.82, HBA 3, HBD 2, PSA 68.33, QED 0.46
Compound (SMILES): C[C@](N)(CCCN)C(=O)O.Cl
InChIKey: IAXIQKQOWMZWGH-RGMNGODLSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Bos taurus
UniProt: P27117
Assay: Competitive inhibition of bull prostate ornithine decarboxylase using DL-[1-14C]ornithine as substrate after 1 hr by dixon plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 146.19, ALogP -0.47, HBA 3, HBD 3, PSA 89.34, QED 0.5
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1
InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.15, ALogP 0.71, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): S=C(SSc1ccccc1)N1CCOCC1
InChIKey: JGDOQCKGDQWSEL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.43, ALogP 3.04, HBA 4, HBD 0, PSA 12.47, QED 0.6
Compound (SMILES): O=C(O)C(=O)Nc1ccccc1
InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N
Target: Triple specificity protein phosphatase PtpB (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6WXK4
Assay: Inhibition Assay: Compounds were tested against mPTPB using the p-nitrophenyl phosphate (pNPP) assay system in a Cary 100 UV-Vis spectrophotometer by monitoring the increase in absorbance of product formed, p-nitrophenol (pNP) at 405 nm. The reaction was started by the addition of mPTPB into a final volume of 200 μL master mix containing pH 7.0 3,3-Dimethyl glutarate buffer (50.0 mM, 1 mM EDTA, 0.15M NaCl), 3.0 mM pNPP. IC50 values for each compound were determined by varying the concentration of the inhibitor at fixed concentrations of the enzyme and by fitting the dose-response data into the four-parameter logistic curve (eq 1) model of GraphPad prism 7.02, as follows. A I /A 0 =IC 50/(IC 50+[I]).The inhibition assay for these PTPs were performed under the same conditions as mPTPB except using a different pNPP concentration corresponding to the Km of the FTP studied.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 165.15, ALogP 0.71, HBA 2, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): COc1cccn(Cc2nnc(-c3cccc(F)c3)o2)c1=O
InChIKey: KZOHMLSPWUBUCA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15893.56 nM (pChEMBL 4.800000190734863)
Descriptors: MW 301.28, ALogP 2.09, HBA 6, HBD 0, PSA 70.15, QED 0.74
Compound (SMILES): Cc1cnc(C)c(-c2cccc(-c3ccn(CCN4CCCC4)n3)c2)n1
InChIKey: PTTMUWZCYNOKSV-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 347.47, ALogP 3.72, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): CCOC(=O)N1CCN(c2nc(CCN)nc3sc(C)c(C)c23)CC1
InChIKey: ZIWPHUHDGXTNJK-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 21839.88 nM (pChEMBL 4.659999847412109)
Descriptors: MW 363.49, ALogP 2.09, HBA 7, HBD 1, PSA 84.58, QED 0.9
Compound (SMILES): NCC1Cc2cc(Oc3cc(F)c(CN4CCCC4)c(F)c3)ccc2O1
InChIKey: PYIRBEGRMIDDCH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 360.4, ALogP 3.62, HBA 4, HBD 1, PSA 47.72, QED 0.88
Compound (SMILES): CCOCCC(=O)N1CCc2cccc(S(=O)(=O)N3CCOCC3)c2C1
InChIKey: IXAMOJBUWPXBQK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.48, ALogP 1.02, HBA 5, HBD 0, PSA 76.15, QED 0.69
Compound (SMILES): Cc1cnc2c(C(=O)N3CCCC(OCc4ccccn4)C3)cnn2c1
InChIKey: XKKYSCXDDSOJQE-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.41, ALogP 2.25, HBA 6, HBD 0, PSA 72.62, QED 0.72
Compound (SMILES): O=C(C(O)c1ccccc1Cl)N1CCCN(Cc2cccnc2)CC1
InChIKey: ZDWGVJGZUCDQLU-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 359.86, ALogP 2.5, HBA 4, HBD 1, PSA 56.67, QED 0.91
Compound (SMILES): NC(=O)c1ccccc1-n1cc(-c2cccc(C(=O)O)c2)cn1
InChIKey: FBFABQRWEXYGHK-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 2.34, HBA 4, HBD 2, PSA 98.21, QED 0.77
Compound (SMILES): CC(c1ccco1)n1cc(-c2cc(CN3CCCC3)cs2)nn1
InChIKey: MWBAHXQQCGKHBE-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 55556.01 nM (pChEMBL 4.25)
Descriptors: MW 328.44, ALogP 3.8, HBA 6, HBD 0, PSA 47.09, QED 0.71
Compound (SMILES): Cc1nonc1CN(C)c1nc(-c2cccnc2)nc2c1CCNC2
InChIKey: MSNBLCMYNQYEIH-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 15101.36 nM (pChEMBL 4.820000171661377)
Descriptors: MW 337.39, ALogP 1.51, HBA 8, HBD 1, PSA 92.86, QED 0.77
Compound (SMILES): N#Cc1cccc(N2CCC(CO)(CCCc3ccccc3)CC2)n1
InChIKey: FCODHYPZDINLOC-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Mycobacterium tuberculosis Polyketide synthase 13 Thioesterase (PKS13)
Measurement: IC50 > 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 335.45, ALogP 3.56, HBA 4, HBD 1, PSA 60.15, QED 0.88
Compound (SMILES): Cc1cc(N2CCC(c3ncc[nH]3)CC2)nc(N)n1
InChIKey: XBRGOISXZJROFP-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 258.33, ALogP 1.47, HBA 5, HBD 2, PSA 83.72, QED 0.85
Compound (SMILES): CCn1cc(CN(C)Cc2cnn(-c3ccc(F)cc3)c2)cn1
InChIKey: URHMZZXELSYQMC-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 313.38, ALogP 2.86, HBA 5, HBD 0, PSA 38.88, QED 0.7
Compound (SMILES): NCC1Cc2cc(-c3nccc(N4CCC(O)CC4)n3)cc(F)c2O1
InChIKey: DYJKTTVGYMKLLJ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 31158.08 nM (pChEMBL 4.510000228881836)
Descriptors: MW 344.39, ALogP 1.51, HBA 6, HBD 2, PSA 84.5, QED 0.88
Compound (SMILES): NCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIKey: TUYFIPCEFGTVJO-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.43, ALogP 1, HBA 7, HBD 1, PSA 77.79, QED 0.86
Compound (SMILES): NCC1Cc2cccc(-c3nccc(N4CCC(O)CC4)n3)c2O1
InChIKey: LGGUMMWYLKWOFZ-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q4DA54
Assay: Trypanosoma cruzi histidyl tRNA synthetase (Tc-HisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 1.37, HBA 6, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): CC(C)(C)c1cc(CN2CCOC(CCc3ccccc3)C2)n[nH]1
InChIKey: MVFFKYOLVNYAPO-UHFFFAOYSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 327.47, ALogP 3.54, HBA 3, HBD 1, PSA 41.15, QED 0.91
Compound (SMILES): CN(CC1CCN(c2ccccc2)C1)c1ccc(Cn2ccnc2)cn1
InChIKey: YFXGJTMVICUSIP-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 = 91866.42 nM (pChEMBL 4.039999961853027)
Descriptors: MW 347.47, ALogP 3.29, HBA 5, HBD 0, PSA 37.19, QED 0.69
Compound (SMILES): CCCN1CCC(Cc2nn3c(C(C)C)nnc3s2)CC1
InChIKey: WIPQNCPYVJXPOA-UHFFFAOYSA-N
Target: Histidine--tRNA ligase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4I591
Assay: Leishmania infantum Histidine tRNA synthetase (LdHisRS)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.47, ALogP 2.97, HBA 6, HBD 0, PSA 46.32, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)O)c(N2Cc3cnc(C(C)(C)C)nc3C2)n1
InChIKey: VQIADSRCCQVJPD-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 312.37, ALogP 2.7, HBA 5, HBD 1, PSA 79.21, QED 0.92
Compound (SMILES): COc1ccc(NC2(C(=O)N3CCCn4cncc4C3)CCCC2)cc1
InChIKey: CKDRTXYPRNCDNH-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 59.39, QED 0.92
Compound (SMILES): CN(C)CCO[C@H]1C[C@@H](O)C12CCN(c1nccc3ccccc13)CC2
InChIKey: JEBQUKAVOODZMY-MOPGFXCFSA-N
Target: Lysine--tRNA ligase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IDJ8
Assay: Pf-KRS-1 (Lysyl-RNA Synthetase-1, KRS-1, cytosolic KRS) from Plasmodium falciparum.  Inhibitor assay, 384 well plate, luminescence read.
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.48, ALogP 2.53, HBA 5, HBD 1, PSA 48.83, QED 0.89
Compound (SMILES): Cc1nccnc1-n1c(COCC(=O)O)nc2c(C)cccc21
InChIKey: MRJOJFVSXKPTGI-UHFFFAOYSA-N
Target: Coenzyme A biosynthesis bifunctional protein CoaBC (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WNZ1
Assay: Biomol Green assay for MtCoaBC inhibitor, OD650 read
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 312.33, ALogP 2.03, HBA 6, HBD 1, PSA 90.13, QED 0.78