lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@@H]2[C@@H](Cc3cc4ccccc4o3)C(=O)N2c2ccccc2)cc1
InChIKey: ZNNZNLTXPVOZGN-ISKFKSNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 383.45, ALogP 5.39, HBA 3, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): CC(C)C(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: HNYWTBDLRJSCMP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.96, ALogP 6.24, HBA 4, HBD 2, PSA 62.46, QED 0.47
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc3ccccc3c2)c2ccc(S(C)(=O)=O)cc21
InChIKey: XGCMCUGMWBSZNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 419.55, ALogP 5.62, HBA 4, HBD 0, PSA 56.14, QED 0.29
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)N1CC=C(c2ccc(Cl)cc2)CC1
InChIKey: JNAUQUYERIQMKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.94, ALogP 6.18, HBA 1, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: ZAIULUYKQLVQFH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 co-expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.41, ALogP 3.8, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
InChIKey: YTHMRYNWHQGSRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 511.39, ALogP 5.93, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
InChIKey: IPGGXACUBFSSHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 477.39, ALogP 4.53, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDOCDJRIRVMPMK-VOVNARLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 1.99, HBA 8, HBD 1, PSA 128.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VDVSNRVCSRXZED-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 493.56, ALogP 3.87, HBA 7, HBD 1, PSA 111.91, QED 0.64
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(Cl)cc2N1
InChIKey: LOWTTZSHPZPCSV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 337.77, ALogP 3.38, HBA 5, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(Br)cc2N1
InChIKey: DHMITRBJSOGLHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.22, ALogP 3.49, HBA 5, HBD 1, PSA 72.17, QED 0.74
Compound (SMILES): CC(C)c1ccc2c(c1)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2
InChIKey: KMAYCBMPGJSAQM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 345.41, ALogP 3.85, HBA 5, HBD 1, PSA 72.17, QED 0.78
Compound (SMILES): N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1
InChIKey: PZKKJJYMVWVYOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 303.33, ALogP 2.85, HBA 4, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1
InChIKey: MCGWMMNJZVZFCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.31, ALogP 3.67, HBA 4, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1
InChIKey: UAILDZHGMNDSLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.41, ALogP 4.64, HBA 3, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1
InChIKey: DOKPTPBHIRPUBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.76, ALogP 3.63, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Nc1ccnc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: SFJPHUKUSRTXPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Cc1nc2ccccc2nc1N1CCN(C)CC1
InChIKey: UFECJGNJNUSSNX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 242.33, ALogP 1.69, HBA 4, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2-c2ccccc2)CC1
InChIKey: ZCRSLWUQQYTFBE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293T cells
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): Nc1cccnc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZYPJSWVTTOVWQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CC1(COc2ccc(/C=C3\SC(O)=NC3=O)cc2)CCCCC1
InChIKey: NOLSQKHQZWSPLG-PTNGSMBKSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition Assay: Experimental was performed by measuring the formation of NADH at 340 nm with a fluorescence spectrophotometer. Specifically, 2 ml (in total) of the solution containing 50 mM Tris-HCl (pH 7.5), 0.1 mM DTT, 0.25 mM NAD+, 10 μg of purified 15-PGDH enzyme, 21 μM PGE2 and various concentrations (0.0001 μM to 64 μM) of the derivatives according to the present invention was added to each cell. The absorbance of the reaction mixture was recorded at 340 nm so that the activities of the derivatives according to the present invention as 15-PGDH inhibitors were determined from a standard curve prepared from the absorbance of various concentrations of NADH at 340 nm.
Measurement: IC50 = 546.6 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.44, ALogP 4.56, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIKey: QKDDJDBFONZGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity against histamine H3 receptor on rat cerebral cortex
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.45, ALogP 2.8, HBA 2, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): COc1ccc(Cc2noc(NC(=O)c3noc4c3CC(C(C)(C)C)CC4)c2C(N)=O)cc1
InChIKey: RFPFQVUGBKWZBW-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 452.51, ALogP 3.76, HBA 7, HBD 2, PSA 133.48, QED 0.58
Compound (SMILES): CC(C)(C)C1CCc2onc(C(=O)Nc3cn[nH]c3)c2C1
InChIKey: VWGDKTMNUZJXMJ-UHFFFAOYSA-N
Target: Pantothenate synthetase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIL5
Assay: Inhibition of Mycobacterium tuberculosis pantothenate synthetase
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 288.35, ALogP 2.8, HBA 4, HBD 2, PSA 83.81, QED 0.89
Compound (SMILES): CCc1cccc(CC)c1-c1cc(CC)c2c(n1)CCCC2N(C)Cc1cccc2ccccc12
InChIKey: SNHDOLGZGJLJPR-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.68, ALogP 8.1, HBA 2, HBD 0, PSA 16.13, QED 0.28
Compound (SMILES): CCc1cccc(CC)c1-c1cc(CC)c2c(n1)CCCC2N(CC)Cc1ccccc1
InChIKey: KPVVYLNLPPTVJX-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 426.65, ALogP 7.34, HBA 2, HBD 0, PSA 16.13, QED 0.37
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cc(OC)c(OC)cc2C1
InChIKey: ZMXMYHXDBFKTEV-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.66, ALogP 6.33, HBA 5, HBD 0, PSA 43.82, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2ccc(Cl)cc2C1
InChIKey: RRAIGQLMINVACN-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5a receptor in U937 cells assessed as inhibition of anaphylatoxin-induced intracellular calcium mobilization
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 461.05, ALogP 6.97, HBA 3, HBD 0, PSA 25.36, QED 0.41
Compound (SMILES): CCCC1C(=O)N(COC(=O)c2c(Cl)cccc2Cl)S(=O)(=O)N1C
InChIKey: STFKOBHKIOVRFY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition human neutrophil elastase
Measurement: Ki = 5.47 nM (pChEMBL 8.260000228881836)
Descriptors: MW 395.26, ALogP 2.3, HBA 5, HBD 0, PSA 83.99, QED 0.71
Compound (SMILES): CC(O)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC1CC(=O)O
InChIKey: IOOHYRULMOUFEG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity to human recombinant TP receptor by radioligand competition binding assay
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 419.9, ALogP 5.6, HBA 4, HBD 2, PSA 62.46, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)NCc1nnc(S(=O)(=O)Cc2ccc(Cl)cc2Cl)o1
InChIKey: DGWQNNRKQFAEDT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 422.29, ALogP 3.38, HBA 7, HBD 1, PSA 111.39, QED 0.79
Compound (SMILES): CN(C)CCNC(=O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: ULIKHOKUJARYGT-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.51, ALogP 3.21, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)cc2OC)c(O)c1
InChIKey: AXUGKAPKSQUOCO-VMPITWQZSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) self-mediated aggregation (unknown origin) after 5 days by thioflavin T fluorescence method
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 344.36, ALogP 3.32, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1
InChIKey: ZYJFHTSOOUFNFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 490.33, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2CCCCC2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UISRUEXBGYZLGL-XAGHGKQISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 500.59, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MVYHSKAZPGLQBF-PEVIRZATSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]IOXY from human recombinant mu opioid receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): O=c1o[nH]c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: WFZYBBPGZDRMJP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.24, ALogP 2.84, HBA 3, HBD 1, PSA 58.89, QED 0.77
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3cc(F)ccc3F)cc2N1
InChIKey: ZJLGPONIPOFEKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.4, ALogP 4.68, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): CCOC(=O)CCNC(=O)n1oc(=O)c(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: VOPOWBXKARSLGZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38-alpha MAPK
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.38, ALogP 2.82, HBA 7, HBD 1, PSA 103.43, QED 0.64
Compound (SMILES): NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
InChIKey: VYBKJKUFXIAVJM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 417.51, ALogP 1.42, HBA 8, HBD 5, PSA 147.19, QED 0.18
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3
InChIKey: MGQSIUXWCFOENX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.28, ALogP 2.6, HBA 3, HBD 2, PSA 81.57, QED 0.66
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: ZAIULUYKQLVQFH-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: O15379
Assay: Inhibition of human full length C-terminal His-tagged HDAC3/N-terminal GST-tagged human NCOR2 co-expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 325.41, ALogP 3.8, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1cccnc1-3
InChIKey: MGQSIUXWCFOENX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.28, ALogP 2.6, HBA 3, HBD 2, PSA 81.57, QED 0.66
Compound (SMILES): O=c1cc(OCc2ccccc2)ccn1Cc1ccc([N+](=O)[O-])cc1Cl
InChIKey: RIQOGTFTKRBIMQ-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.79, ALogP 4.04, HBA 5, HBD 0, PSA 74.37, QED 0.48
Compound (SMILES): Clc1nc(-c2nccs2)c2sccc2n1
InChIKey: GWBPGRWRSLAHEX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 253.74, ALogP 3.47, HBA 5, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: BCGFASHRDSXLNN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human adenosine A2B receptor
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.38, ALogP 3.94, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N(C)C)nc3ccsc23)nc1
InChIKey: MIIZNLIOWNGHCW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 270.36, ALogP 3.13, HBA 5, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CN(C)c1nc(-c2cnccn2)c2sccc2n1
InChIKey: BWJYNCQEEXAZPF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 257.32, ALogP 2.21, HBA 6, HBD 0, PSA 54.8, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccccn2)c2sccc2n1
InChIKey: RRUBGPMMGVDXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1588 nM (pChEMBL 5.800000190734863)
Descriptors: MW 256.33, ALogP 2.82, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CN(C)c1nc(-c2cn[nH]c2)c2sccc2n1
InChIKey: IKGOKLKEMKEDFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 5513 nM (pChEMBL 5.260000228881836)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: IUPQZKFASASZOC-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Agonist activity at Vibrio fischeri luxR receptor in absence of natural autoinducer
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCOc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: RGXBRYANHNSPHQ-VBKZILBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 352.39, ALogP 2.06, HBA 5, HBD 1, PSA 74.02, QED 0.92
Compound (SMILES): NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
InChIKey: VYBKJKUFXIAVJM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC3/NcoR2 by fluorescence polarization assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 417.51, ALogP 1.42, HBA 8, HBD 5, PSA 147.19, QED 0.18
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: MJXIPRPHBIFHJC-MGPUTAFESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 336.39, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccc(F)cc3)c2n1
InChIKey: MZESVGYCZMDKDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 352.33, ALogP 2.57, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OLIZEOZRLLYHDY-HNAYVOBHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 326.4, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3cccs3)c2n1
InChIKey: GKLBSQTXWHNDSY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.37, ALogP 2.49, HBA 8, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
InChIKey: WTMAGSBNGPVFQV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 324.3, ALogP 2.02, HBA 8, HBD 2, PSA 125, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)n1cnc2c(-c3ccco3)nc(N)nc21)c1ccccc1
InChIKey: NNZNWPJLQJFDKS-LLVKDONJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1856 nM (pChEMBL 5.730000019073486)
Descriptors: MW 348.37, ALogP 2.99, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): CNC(=O)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: WXVGJQWDAAQLMC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 395.1, ALogP 2.58, HBA 3, HBD 3, PSA 99.52, QED 0.69
Compound (SMILES): NC(=O)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: DTMNLXGNQMRBKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.07, ALogP 2.32, HBA 3, HBD 3, PSA 113.51, QED 0.71
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: ROGRWHZGEHIBNQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.19, ALogP 4.15, HBA 3, HBD 3, PSA 99.52, QED 0.49
Compound (SMILES): N#Cc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1
InChIKey: QFGISWQPKALNCO-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.81, ALogP 4, HBA 4, HBD 0, PSA 55.02, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: XFROMHAKVQVKQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 5768 nM (pChEMBL 5.239999771118164)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2nccn2C)c2sccc2n1
InChIKey: PYBJKDFKVLVPFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.34, ALogP 2.16, HBA 6, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1csc(-c2nc(N(C)C)nc3ccsc23)n1
InChIKey: RHKUYOQQESUGNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1cnc(-c2nc(N(C)C)nc3ccsc23)s1
InChIKey: FXLNAONFFGCVNG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 908 nM (pChEMBL 6.039999961853027)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1nc(-c2nc(N(C)C)nc3ccsc23)sc1C
InChIKey: DFZWYHQYSZQCEB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 290.42, ALogP 3.5, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: SGDZSJUYCLTPRG-NSHDSACASA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Aliivibrio fischeri
UniProt: P12746
Assay: Antagonist activity at Vibrio fischeri luxR receptor in presence of 5 uM 3-oxo-C6-HSL
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: KQAWRUCRTMUOJJ-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 314.39, ALogP 1.83, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OKJDGNKVEJTMBB-KBXCAEBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 310.35, ALogP 0.73, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCC3)C[C@H]1CN
InChIKey: AFBGSNRISAOHKD-FUHWJXTLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 286.42, ALogP 2.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: PRTQZTFEHWCKDF-BLLLJJGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 290.36, ALogP 1.5, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: LXFLYTRXPWVMTB-SUMWQHHRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCCc3ccccc3)c2n1
InChIKey: ZYZWFDVXMLCIOU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.37, ALogP 2.47, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): C[C@H](NC(=O)n1cnc2c(-c3ccco3)nc(N)nc21)c1ccccc1
InChIKey: NNZNWPJLQJFDKS-NSHDSACASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.37, ALogP 2.99, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: HOIUTDBGOMHLBQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)Nc3ccccc3)c2n1
InChIKey: QMEASQQMYFHHFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.31, ALogP 2.75, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): c1ccc(-c2nnc[nH]2)c(Nc2ncnc3[nH]ccc23)c1
InChIKey: WDTMEWDAVQAOHU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 90 mins by IMAP assay
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 277.29, ALogP 2.49, HBA 5, HBD 3, PSA 95.17, QED 0.53
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: MCWQKJKJVFCSKO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 457.17, ALogP 4.48, HBA 3, HBD 3, PSA 99.52, QED 0.5
Compound (SMILES): O=C(Nc1cccc(F)c1)c1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: AVBZVRGTYICWDB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.16, ALogP 4.62, HBA 3, HBD 3, PSA 99.52, QED 0.48
Compound (SMILES): O=P(O)(O)C(F)(F)c1cc2nc(/C=C/c3ccccc3)ccc2cc1Br
InChIKey: KICFKGJFXJBOMV-SOFGYWHQSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 440.18, ALogP 5.39, HBA 2, HBD 2, PSA 70.42, QED 0.53
Compound (SMILES): O=C(O)c1cccc(/C=C/c2ccc3cc(Br)c(C(F)(F)P(=O)(O)O)cc3n2)c1
InChIKey: NSFPAXHJZWJVLM-GQCTYLIASA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 484.19, ALogP 5.09, HBA 3, HBD 3, PSA 107.72, QED 0.44
Compound (SMILES): OCCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: RTVGVVIYUCCTBU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 868 nM (pChEMBL 6.059999942779541)
Descriptors: MW 261.31, ALogP 2.36, HBA 6, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2ccoc2)c2sccc2n1
InChIKey: VONRTYGRAFFNFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 3467 nM (pChEMBL 5.460000038146973)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: IWTXHGKRHJCTKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 262.36, ALogP 2.88, HBA 6, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Nc1nc(-c2nccs2)c2sccc2n1
InChIKey: CLNBBLGSLDNSMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 234.31, ALogP 2.4, HBA 6, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2sccc2n1
InChIKey: SHZNJNOVLJASQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens TraR receptor in presence of 100 nM 3-oxo-C8-HSL
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 227.3, ALogP 1.78, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O
InChIKey: ZISJNXNHJRQYJO-CMDGGOBGSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at human AhR by TR-FRET assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 254.33, ALogP 4.39, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: XMOVWPQOTYUSTK-FXAWDEMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 324.42, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CC#CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: FCURKYXBYVWDLH-FXAWDEMLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 326.44, ALogP 2.1, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CS(=O)(=O)c1ccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)cc1
InChIKey: BKSPAXUSQQHIDF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 7628 nM (pChEMBL 5.119999885559082)
Descriptors: MW 369.41, ALogP 2.12, HBA 8, HBD 1, PSA 116.9, QED 0.59
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ILKYNXUJXDGZRH-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 308.38, ALogP 0.93, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): Cc1oncc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: XSJUZZWXFYDPDG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.45, HBA 3, HBD 1, PSA 54.71, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3F)c2n1
InChIKey: IYPMOYPLNFSVQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1444 nM (pChEMBL 5.840000152587891)
Descriptors: MW 309.3, ALogP 2.86, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cc1ccc2ccc(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: PVNXWCNHMYXSGF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 273.18, ALogP 2.77, HBA 2, HBD 2, PSA 70.42, QED 0.83
Compound (SMILES): Cc1ccc2cc(Br)c(C(F)(F)P(=O)(O)O)cc2n1
InChIKey: NFJKMBLLJLHDJR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.07, ALogP 3.53, HBA 2, HBD 2, PSA 70.42, QED 0.81
Compound (SMILES): O=c1cc(OCCCn2c3ccccc3c3ccccc32)ccn1Cc1ccccc1Cl
InChIKey: ZYCNTFPWNABXJA-UHFFFAOYSA-N
Target: Enoyl-acyl carrier reductase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q6UCJ9
Assay: Inhibition of Toxoplasma gondii enoyl reductase
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 442.95, ALogP 6.13, HBA 4, HBD 0, PSA 36.16, QED 0.28
Compound (SMILES): CCOc1cc(S(=O)(=O)c2ccc3c(c2)nc(C(C)(C)C)n3CC2CCOCC2)ccn1
InChIKey: ABBJGBXBPXOWOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.6, ALogP 4.39, HBA 7, HBD 0, PSA 83.31, QED 0.55
Compound (SMILES): CNc1nc(-c2ccco2)c2sccc2n1
InChIKey: JJILBKPHHSQIHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 568 nM (pChEMBL 6.25)
Descriptors: MW 231.28, ALogP 2.99, HBA 5, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: ZXENVOVUMSKHIR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 245.31, ALogP 3.38, HBA 5, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCc1nc(-c2cccc(C)n2)c2sccc2n1
InChIKey: YQMIBLJSKYDOQY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 255.35, ALogP 3.62, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cc3ccccc3s2)c2sccc2n1
InChIKey: XRBONJUPIUVING-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 311.44, ALogP 4.64, HBA 5, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: CRPSLFMUGWFWGH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: PPIFUYCFGJGTGQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.26, HBA 4, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](C)NC3CCCC3)c2=O)c1F
InChIKey: DPZXJEKKYPDJHQ-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 551.56, ALogP 5.26, HBA 6, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): c1cc(-c2nccs2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: CDJSNQBVAYXVIN-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.36, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1ccc(-c2cccc3c2CCC3c2ncc[nH]2)nc1
InChIKey: WOAORDZNFUQOSX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(-c2cccc3c2CCC3c2ncc[nH]2)c1
InChIKey: DYDXENMSZODUFG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(-c2ncco2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: MWTDIAXAEKTMKO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.29, ALogP 3.14, HBA 3, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Nc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: XBESCJVITPKCJA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 4027 nM (pChEMBL 5.389999866485596)
Descriptors: MW 306.33, ALogP 2.3, HBA 7, HBD 2, PSA 108.78, QED 0.56
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc(C(=O)O)c3)c2n1
InChIKey: UMKVVIWHHKNNEB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 335.32, ALogP 2.42, HBA 7, HBD 2, PSA 120.06, QED 0.59
Compound (SMILES): Cn1ccc(-c2cccc3c2CCC3c2ncc[nH]2)n1
InChIKey: RDVMPVYUEVZOKC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIKey: LYSMIARHRJVSBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 336.31, ALogP 2.62, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIKey: QAQYSXUIQQIGHU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 5765 nM (pChEMBL 5.239999771118164)
Descriptors: MW 336.31, ALogP 2.62, HBA 8, HBD 1, PSA 125.9, QED 0.45
Compound (SMILES): CC(Cc1ccc(C(F)(F)P(=O)(O)O)cc1)(c1ccccc1)n1nnc2ccccc21
InChIKey: KDMISQLRTSCPQK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 by fluorescein diphosphate assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.39, ALogP 4.66, HBA 4, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): CCc1nc(-c2nc(C)cs2)c2sccc2n1
InChIKey: POLYXEOIYQFPSB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 261.38, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): CCc1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: ZSWIQFDBESSLGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 5525 nM (pChEMBL 5.260000228881836)
Descriptors: MW 230.3, ALogP 2.64, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CCc1nc(-n2nccn2)c2sccc2n1
InChIKey: UUVWJUFHLHQBGQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 4938 nM (pChEMBL 5.309999942779541)
Descriptors: MW 231.28, ALogP 1.83, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCc1nc(-c2ccccn2)c2sccc2n1
InChIKey: RJLBQJZGTPMDPY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 917 nM (pChEMBL 6.039999961853027)
Descriptors: MW 241.32, ALogP 3.32, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): CCc1nc(-c2ccoc2)c2sccc2n1
InChIKey: XVRNMWQROQLUBA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1nc(-c2nccs2)c2sccc2n1
InChIKey: YNBYJWXOQPYWEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 247.35, ALogP 3.38, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: UJZVTGOPYAKBIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase 3'-processing activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 319.34, ALogP 2.25, HBA 5, HBD 3, PSA 95.34, QED 0.81