lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC[C@@H](OO[C@H]5O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]6O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@H]7O[C@@H](COS(=O)(=O)[O-])[C@@H](O[C@H]8O[C@@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]8OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]7OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]6OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]5OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: PQZGKQBMOYUNOS-JWZJVJNFSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of heparanase (unknown origin) incubated for 18 hrs by fondaparinux assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2094.08
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-n2cccc2)n(-c2ccccc2)n1)C(C)(C)C
InChIKey: LKFNWGLPRMTEFR-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat brain membrane CB1 receptor assessed as stimulation of [35S]GTPgammaS binding incubated for 60 mins
Measurement: EC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 380.45, ALogP 2.98, HBA 6, HBD 1, PSA 78.15, QED 0.69
Compound (SMILES): O=C1Cc2cc(N3C(=O)c4ccccc4C3=O)ccc2CN1C(=O)c1ccccc1
InChIKey: UHILWSKZCOLDGP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 5.87 nM (pChEMBL 8.229999542236328)
Descriptors: MW 396.4, ALogP 3.21, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)Cn2nnnc2N1C
InChIKey: XFCIWMKGBAWFGT-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human wild type LRRK2 using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.32, ALogP 0.91, HBA 7, HBD 2, PSA 104.62, QED 0.73
Compound (SMILES): Cc1ccccc1CCCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: UETNLBIZBMHQGS-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 415.53, ALogP 5.09, HBA 3, HBD 2, PSA 60.77, QED 0.59
Compound (SMILES): O=C(c1ccc2c(c1)OCCO2)C1CCN(c2ncnc3sccc23)CC1
InChIKey: UJJCDSDROQBQQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of GST-tagged human recombinant CDK11 (1 to 795 residues) expressed in baculovirus expression system
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.46, ALogP 3.56, HBA 7, HBD 0, PSA 64.55, QED 0.65
Compound (SMILES): CCOC(=O)c1ncn2c1c(=O)n(Cc1cccnc1)c1cccc(Cl)c12
InChIKey: TWQAQMSDCDNDFY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.81, ALogP 2.92, HBA 7, HBD 0, PSA 78.49, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(C)C
InChIKey: RFSHDJSEZIBHMF-GOTQZIDZSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of human PCSK9
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 4375.93
Compound (SMILES): CCN1CCN(Cc2cccc3ccccc23)[C@@H](CCO)C1
InChIKey: FDUWKETXXFSWBN-SFHVURJKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor expressed in rat liver
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 298.43, ALogP 2.73, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): Cc1noc2c1-c1c[nH]c(=O)cc1C(c1ccc(Cl)cc1)=NC2
InChIKey: MSUVDBQOKRLTIN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated ligand incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 325.75, ALogP 3.34, HBA 4, HBD 1, PSA 71.25, QED 0.75
Compound (SMILES): O=C1CC2CCc3ccsc3C2=NN1CCCCN1CCCC1
InChIKey: MNUPLPUTMVVFAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured for 5 mins by Ellman's spectrophotometric method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 331.49, ALogP 3.12, HBA 4, HBD 0, PSA 35.91, QED 0.78
Compound (SMILES): O=C1CCC(N2Cc3ccc(S(=O)(=O)F)cc3C2=O)C(=O)N1
InChIKey: IAJNULNMWPZFDR-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of CRBN (unknown origin)
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 326.31, ALogP 0.11, HBA 5, HBD 1, PSA 100.62, QED 0.61
Compound (SMILES): COc1cc(-n2cc(CCCCN)[n+](C)n2)ccc1-c1nc(CCc2ccc(-c3ccccc3)cc2)cs1.O=C(O)C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIKey: ZCVKWVHUZFNROQ-UHFFFAOYSA-M
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Disruption of HIS-FLAG-tagged recombinant Leishmania infantum TryR dimerization expressed in Escherichia coli Rossetta BL21 (DE3) cells incubated for 16 hrs by ELISA analysis
Measurement: IC50 > 75000 nM (pChEMBL 4.125)
Descriptors: MW 524.71, ALogP 5.56, HBA 6, HBD 1, PSA 69.84, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccccc1C(F)(F)F)c1ccc2c(c1)C(O)CC(C1CCOCC1)O2
InChIKey: NGDVLVFWJKIGPO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of RORgammat in human Jurkat cells assessed as inhibition of RORgammat transcriptional activity incubated for 10 mins by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.47, ALogP 4.12, HBA 5, HBD 2, PSA 84.86, QED 0.72
Compound (SMILES): COc1ccc(/C=C2\S/C(=N/c3nnc(C)s3)NC2=O)cc1
InChIKey: ZDXZUUFMRKCDHG-XFFZJAGNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of 15-LOX (unknown origin)
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 332.41, ALogP 2.75, HBA 7, HBD 1, PSA 76.47, QED 0.87
Compound (SMILES): CCN(c1ccc(C(=O)O)cc1)c1ccc(C(C)C)c(OC(C)C)c1
InChIKey: NHPGPVYPYBWTBU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Inhibition of RXRbeta (unknown origin)
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 341.45, ALogP 5.45, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(F)cc2)cc1
InChIKey: XVCROCRRDDBBKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.46, ALogP 3.53, HBA 5, HBD 2, PSA 95.99, QED 0.69
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: XCAXLCSQKKQKHA-PMACEKPBSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 2987 nM (pChEMBL 5.53000020980835)
Descriptors: MW 539.57, ALogP 3.38, HBA 9, HBD 3, PSA 150.28, QED 0.32
Compound (SMILES): CC(C)CCC(C)(O)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: DXCHVPSSPIYYPW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to HSP90beta (unknown origin)
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 353.46, ALogP 4.19, HBA 3, HBD 2, PSA 60.77, QED 0.85
Compound (SMILES): CC(=O)Nc1nc(Cl)c2c(ncn2C2O[C@H](C(=O)O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIKey: FRLROJLCFUSGMC-OFEZXSGGSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.85, ALogP 0.22, HBA 13, HBD 2, PSA 198.13, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2)cc1
InChIKey: ZZKBTLUZRLLDBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 423.47, ALogP 3.46, HBA 4, HBD 1, PSA 92.83, QED 0.7
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2cc3ccccc3[nH]c2=O)o1
InChIKey: NDOWMQQXZGVXEW-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG potassium channel incubated for 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.57, ALogP 3.83, HBA 6, HBD 2, PSA 108.3, QED 0.42
Compound (SMILES): CN1C(=S)N(C2CCCCC2)C(=O)/C1=C\c1ccc(N(C)CCO)cc1O
InChIKey: ODPBDBGVZVJLFJ-SFQUDFHCSA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 389.52, ALogP 2.55, HBA 5, HBD 2, PSA 67.25, QED 0.6
Compound (SMILES): C=CC1(C=C)Oc2c(NC(=O)Nc3ccc(C)cc3)cc(-c3ccccc3-c3nn[nH]n3)cc2[C@@H]1c1ccccc1
InChIKey: ZHVHMEOMIDRYBQ-LJAQVGFWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 7500 nM (pChEMBL 5.125)
Descriptors: MW 540.63, ALogP 7.12, HBA 5, HBD 3, PSA 104.82, QED 0.19
Compound (SMILES): N#C[C@@H]1C[C@H]2[C@H](CC2(F)F)N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: BHPATRIWBRAYHP-GBFWRCQXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP-8 (unknown origin)
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 365.42, ALogP 1.79, HBA 4, HBD 2, PSA 90.35, QED 0.78
Compound (SMILES): CN(C)CC(=O)Nc1cc(Nc2ncc(F)c(Nc3c(F)cccc3F)n2)ccc1F
InChIKey: VMZGYYCCAWUCHJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.4, ALogP 4.02, HBA 6, HBD 3, PSA 82.18, QED 0.49
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)[C@@H](CC(C)C)C2)c1
InChIKey: IQGGLJZCPWVYHD-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 505.61, ALogP 5.99, HBA 5, HBD 1, PSA 56.67, QED 0.43
Compound (SMILES): Cc1ncn2c1c(=O)n(Cc1cccnc1)c1ccccc12
InChIKey: ONFTYQQDJPXOLJ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Displacement of flumazenil from alpha1 GABAA receptor (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.33, ALogP 2.4, HBA 5, HBD 0, PSA 52.19, QED 0.57
Compound (SMILES): Cc1cc(CC(=O)O)cc(CN2CCN(c3nc4ccc(C(F)(F)F)cc4s3)C[C@@H]2C)c1
InChIKey: HUAKZZAZJGNQFD-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at Gal4-fused human PPAR-alpha ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 463.53, ALogP 4.96, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): O=C(CCc1cccs1)N1CCN(c2ccc(O)cn2)CC1
InChIKey: ZQZACIKLLIUJCK-UHFFFAOYSA-N
Target: NAD-dependent malic enzyme, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23368
Assay: Inhibition of His-tagged human recombinant full length ME2 using L-malate and beta-NAD+ as substrate preincubated with enzyme for 5 mins followed by beta-NAD+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 317.41, ALogP 2.13, HBA 5, HBD 1, PSA 56.67, QED 0.94
Compound (SMILES): CSc1ccc(-c2cn3c(c2-c2ccc(C)cc2)CCC3)cc1
InChIKey: QBGMBIPNSQPLQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.47, ALogP 5.8, HBA 2, HBD 0, PSA 4.93, QED 0.55
Compound (SMILES): CN1c2ccc(OC(=O)Nc3cccnc3)cc2[C@]2(C)CCO[C@H]12
InChIKey: MMBVAEXRQVWGSC-WMZOPIPTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 325.37, ALogP 3.15, HBA 5, HBD 1, PSA 63.69, QED 0.92
Compound (SMILES): CSc1nnc(-c2cc3c([nH]c4ccccc43)c(-c3cccc(O)c3)n2)o1
InChIKey: LITMQDLUIVKXHL-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of Topoisomerase 1 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 374.43, ALogP 4.86, HBA 6, HBD 2, PSA 87.83, QED 0.44
Compound (SMILES): CC(C)(O)C12CC(C1)N(c1cc(-n3ncc4ccc(-c5ccn[nH]5)cc43)ncn1)C2
InChIKey: VGHHZMPDXMQZDE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST20-tagged LRRK2 in human SH-SY5Y cells assessed as reduction in pSer935 phosphorylation incubated for 90 mins by MSD assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 401.47, ALogP 2.95, HBA 7, HBD 2, PSA 95.75, QED 0.55
Compound (SMILES): O=C(c1cccnc1Oc1cccc(C(F)(F)F)c1)N1CCCc2ccccc21
InChIKey: ARQDIVACZSGTEC-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 398.38, ALogP 5.49, HBA 3, HBD 0, PSA 42.43, QED 0.59
Compound (SMILES): O=C(c1ccco1)N1CCCc2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc21
InChIKey: DFEFXHCMMQBARM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of TNF-alpha induced NF-kappaB signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 432.5, ALogP 4.83, HBA 4, HBD 1, PSA 79.62, QED 0.5
Compound (SMILES): CNc1ccc(NC(=O)c2nnn(-c3cc(OC)ccc3OC)c2C)cc1C(C)(C)C
InChIKey: DGNSIKFPHNMBML-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 423.52, ALogP 4.18, HBA 7, HBD 2, PSA 90.3, QED 0.62
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)Nc2ccc(-c3ncn(C4CC4)n3)cc2)c1OC
InChIKey: UKJLHSUFJRYTMJ-FIBGUPNXSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 dependent GM-CSF stimulated STAT3 phosphorylation in human TF-1 cells
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
Descriptors: MW 567.61, ALogP 3.78, HBA 10, HBD 4, PSA 165.05, QED 0.22
Compound (SMILES): COc1cc(N(C)CCCO)ccc1/C=C1\C(=O)N(C2CCCCC2)C(=S)N1C
InChIKey: GRLNZLVVZHDDSY-XMHGGMMESA-N
Target: NADPH oxidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04839
Assay: Inhibition of human NOX2 assessed as reduction in ROS production using lucigenin as substrate in presence of NADPH by chemiluminescence based microplate reader analysis
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 417.58, ALogP 3.25, HBA 5, HBD 1, PSA 56.25, QED 0.54
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)c(Cl)c3[C@]1(C)CCN2Cc1ccccc1
InChIKey: JSDXTXZRFYDVPE-DAESXHAQSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in rat liver membranes assessed as inhibition constant presence of dextrallorphan
Measurement: Ki = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 341.88, ALogP 4.77, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCC6(CCO6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: NNBQBCOFWYNOFV-LZZYYUTMSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of N-terminal His-tagged GDP-bound KRAS G12D mutant (1 to 169 residues) (unknown origin) assessed as inhibition of SOS mediated nucleotide exchange preincubated for 2 hrs followed by addition of SOS protein and unlabeled GTP measured after 30 mins by Alphascreen assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 601.7, ALogP 5.97, HBA 8, HBD 1, PSA 83.84, QED 0.29
Compound (SMILES): c1cc(-c2c3c(nc(C4CCCCC4)c2-c2nnn[nH]2)CCCCC3)ccn1
InChIKey: FMTDJMYDWZGVPK-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Inhibition of human FABP5
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 374.49, ALogP 4.64, HBA 5, HBD 1, PSA 80.24, QED 0.68
Compound (SMILES): c1cn(-c2ccc(Nc3nc(-c4nccs4)cs3)cc2)cn1
InChIKey: XWXSDNPGIFGIES-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 10.68 nM (pChEMBL 7.96999979019165)
Descriptors: MW 325.42, ALogP 4.2, HBA 7, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): NS(=O)(=O)c1nccc(-c2ccc(CO)cc2)c1-c1nn[nH]n1
InChIKey: ZLLPEJMJTQBWDI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK499 from human ERG
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 332.35, ALogP 0.07, HBA 7, HBD 3, PSA 147.74, QED 0.61
Compound (SMILES): Cc1csc(OC[C@@H]2CN(Cc3ccc4c(cnn4C)c3)CCO2)n1
InChIKey: TZQHMBLLYPEOFM-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 358.47, ALogP 2.62, HBA 7, HBD 0, PSA 52.41, QED 0.7
Compound (SMILES): CC(=O)N1c2cnc(NC(=O)CCc3cccc(Cl)c3)nc2C2(CCCCC2)C1(C)C
InChIKey: PRNNNUJEBJXVGU-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: Antagonist activity at human TSHR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 2 hrs by Eu-cAMP tracer based TR-FRET assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 440.98, ALogP 5.05, HBA 4, HBD 1, PSA 75.19, QED 0.72
Compound (SMILES): CCCCCn1c(-c2ccc(NC(=O)Cc3ccc(S(=O)(=O)CC)cc3)cc2)nc2ccc(C)cc21
InChIKey: GBDJRIWHDOPRIC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human GAL4-fused RORgamma LBD (262 to 507 residues) transfected in HEK293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 503.67, ALogP 6.18, HBA 5, HBD 1, PSA 81.06, QED 0.26
Compound (SMILES): Cc1cc(C(F)(F)F)nc(Nc2ccccc2-c2nnn[nH]2)n1
InChIKey: XXKGCSWBGJTTJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2S receptor stably expressed in CHO cells by Cheng-Prusoff equation analysis
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.27, ALogP 2.73, HBA 6, HBD 2, PSA 92.27, QED 0.77
Compound (SMILES): COC[C@@H](NC(=O)C1(C)CCCCC1)C(=O)Nc1sc(Cc2ccc(C#N)cc2)nc1C
InChIKey: GROYRHZYVBCPBW-LJQANCHMSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 21 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UK80
Assay: Inhibition of human USP21 using ubiquitin rhodamine 110 110 as substrate preincubated for 15 to 20 mins followed by enzyme addition and measured after 25 mins by fluorometric assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.6, ALogP 3.95, HBA 6, HBD 2, PSA 104.11, QED 0.63
Compound (SMILES): c1ccc(CCN2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1
InChIKey: WSQDGWOFRGACTF-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human NCI-H69AR cells incubated for 180 mins in presence of daunorubicin by flow cytometry analysis
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COC1=CC2C(=O)NC3=Cc4ccc(OC)cc4C(=C1OC)C32
InChIKey: CGRDYMCBGXJNLR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human CK1epsilon expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.34, ALogP 2.31, HBA 4, HBD 1, PSA 56.79, QED 0.93
Compound (SMILES): Cc1csc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)nc12
InChIKey: ZJHLKLRWORVGKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) using biotinylated NAD as substrate assessed as inhibition of autoPARsylation activity incubated for 1 hr by ELISA
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 300.38, ALogP 3.19, HBA 4, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): CC(C)(O)C1CC2(CC(NC(=O)c3cnc4nc(C5CC5)ccc4c3)C2)C1
InChIKey: WLMQWGKJPSXGSJ-LGBUFWOESA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 365.48, ALogP 3.57, HBA 4, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): c1cncc(C[C@@H]2[C@@H](Oc3ccc(-c4ccc5[nH]ccc5c4)nn3)C3CCN2CC3)c1
InChIKey: ALGQHHHCUISTSF-NOZRDPDXSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Binding affinity to alpha4beta2 nAChR (unknown origin) assessed as dissociation constant
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 411.51, ALogP 4.1, HBA 5, HBD 1, PSA 66.93, QED 0.54
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)N(C)C)c2)c1=O
InChIKey: CQDKWYPGWAEELX-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP-8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 457.96, ALogP 1.36, HBA 7, HBD 1, PSA 93.57, QED 0.68
Compound (SMILES): O=[N+]([O-])C1=Cc2cc(Cl)ccc2OC1C(F)(F)F
InChIKey: MZKIMVRXOFRAQO-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERK9
Assay: Antagonist activity at mouse P2Y6R expressed in human 1321N1 cells assessed as inhibition of UDP-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 279.6, ALogP 3.28, HBA 3, HBD 0, PSA 52.37, QED 0.59
Compound (SMILES): Cc1cc2c(-n3cncn3)nc3c(F)c(-c4cc(O)cc5ccc(Cl)cc45)c(CCC#N)cc3c2n1[C@H]1[C@H]2CN[C@@H]1C2
InChIKey: WXNLBQGRCDDZBH-BDGIHFKJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12V mutant (unknown origin) preincubated for 4 hrs followed by SOS1 addition and measured after 3 hrs by fluorescence based analysis
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 578.05, ALogP 6.39, HBA 8, HBD 2, PSA 104.58, QED 0.25
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): O=C(CCn1cnc2sc3c(c2c1=O)CCCCC3)Nc1ccccc1[N+](=O)[O-]
InChIKey: DQBFLRQECZIPPY-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.47, ALogP 3.66, HBA 7, HBD 1, PSA 107.13, QED 0.39
Compound (SMILES): CCn1c(=O)c2ccnn2c2cc(NC)c(C(=O)NCc3cccnc3)cc21
InChIKey: RQPADNQUANMUPN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate preincubated for 1 hr followed by ATP and substate addition and measured after 1 hr by ADP-glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.42, ALogP 2.04, HBA 7, HBD 2, PSA 93.32, QED 0.56
Compound (SMILES): CCOC(=O)Oc1cccc(Nc2cc(Nc3ccccc3Cl)c(C(N)=O)cn2)n1
InChIKey: LGYAXXBEAXZUNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-fused JAK2 (808 to 1132 residues) (unknown origin) using Carboxyfluorescein-Ahx-GGEEEEYFELVKKKK peptide as substrate incubated for 60 mins in presence of ATP by Janus kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 427.85, ALogP 4.25, HBA 8, HBD 3, PSA 128.46, QED 0.48
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4ccccc4O)cc23)CC1
InChIKey: ISEVDBBZOFRQNF-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 431.49, ALogP 5.48, HBA 4, HBD 2, PSA 62.38, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(N(C(=O)NCCCn3cncc3C)C3CCCCC3)cc12
InChIKey: HGYQANKAGDNHPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.52, ALogP 4.32, HBA 4, HBD 2, PSA 78.84, QED 0.61
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(B4OC(C)(C)C(C)(C)O4)cc(C(C)(C)C)c3)c2C)c1
InChIKey: LGEMQQVBCMNEFB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition of receptor basal activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 520.44
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2cc(OCCO)ccc2O3)c([N+](=O)[O-])c1
InChIKey: LUGSQNZOCSCMMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 477.5, ALogP 1.62, HBA 9, HBD 2, PSA 162.3, QED 0.46
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]nc(C)c3c2)[C@@H](C)n2nnnc2N1C
InChIKey: QUNODOWDVLTAHL-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of N-terminal GST-fused human LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 338.38, ALogP 1.78, HBA 7, HBD 2, PSA 104.62, QED 0.74
Compound (SMILES): COC(=O)c1ccc(N2CCNCC2)cc1OC1CCN(C(=O)c2ccc(O[C@H]3CCNC3)c(C3CCC(C(C)(C)C)CC3)c2)CC1.Cl.Cl
InChIKey: SBNSFBGWDWWCHL-BQEADATQSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 646.87, ALogP 5.63, HBA 8, HBD 2, PSA 92.37, QED 0.36
Compound (SMILES): N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccs1
InChIKey: ZGWOQMKRSVYPJK-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) incubated for 90 mins by [gamma-33P]-ATP based scintillation counting method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.97, ALogP 3.6, HBA 10, HBD 1, PSA 113.72, QED 0.49
Compound (SMILES): CC(=O)Nc1nc(Cl)c2ncn(C3O[C@H](CC(=O)NCc4ccccc4)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2n1
InChIKey: OFHLOMLWLJTKJR-FXAYSOHNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to BuChE (unknown origin) assessed as inhibition constant incubated for 30 mins by ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 544.95, ALogP 1.91, HBA 11, HBD 2, PSA 163.63, QED 0.32
Compound (SMILES): Cc1nc2c(c(-c3cc(C(N)=O)c(O)c4c3OCCO4)cn2CC(=O)Nc2cc(N3CCN(C)C[C@@H]3C)nc(F)c2Cl)c(=O)n1C
InChIKey: CJMWXCIZQLNCEA-AWEZNQCLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 655.09, ALogP 2.25, HBA 12, HBD 3, PSA 170.07, QED 0.26
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc3cc(N4CCC4)ncc3c2)CC1
InChIKey: YBOJDFGHCNHNOW-QAQDUYKDSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of H-PGDS in rat RBL cells assessed as reduction in A23187-induced PGD2 production pretreated for 30 mins followed by A23187 addition for 30 mins by RapidFire Mass spectrometry
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.48, ALogP 2.9, HBA 5, HBD 2, PSA 78.35, QED 0.87
Compound (SMILES): CC(C)(O)C#Cc1cc2c(cn1)c(C1CCOCC1)cn2-c1ccnc(N)n1
InChIKey: LBUHKZDYNWJSLH-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of TTBK1 in human HEK293T cells incubated for 1 hrs by HTRF assay
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.45, ALogP 2.41, HBA 7, HBD 2, PSA 99.08, QED 0.67
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
InChIKey: RVKVPQCMWJGJSG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR LBD in human LNCaP cells
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 708.84, ALogP 5.22, HBA 8, HBD 1, PSA 113.36, QED 0.16
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccco2)cc1
InChIKey: MBROGENDXDIJHZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Modulation of glucocorticoid receptor (unknown origin) transfected in human HeLa cells assessed as transrepression by measuring inhibition of PMA-induced AP-1 signalling incubated for 18 hrs by dual-luciferase reporter based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.47, ALogP 2.77, HBA 5, HBD 2, PSA 122.71, QED 0.65
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C#N)cnn3C)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: WAWDCCVZPCGIJC-OALUTQOASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 542.58, ALogP 2.71, HBA 10, HBD 3, PSA 155.21, QED 0.32
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccsc2-c2nc(-c3ccccc3)no2)cc1
InChIKey: BKPTXQBGBXVYFW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 398.47, ALogP 3.85, HBA 7, HBD 2, PSA 111.11, QED 0.49
Compound (SMILES): CN(C)C[C@@H]1CN(C(=O)Cc2cc(F)c(F)cc2F)CC[C@@]1(O)c1cccc(O)c1
InChIKey: JMDFENKDWRFUQU-OPAMFIHVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-DPDPE from human DOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 178.3 nM (pChEMBL 6.75)
Descriptors: MW 422.45, ALogP 2.65, HBA 4, HBD 2, PSA 64.01, QED 0.73
Compound (SMILES): CCNC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1
InChIKey: WXFDDWMINUVYFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of KDM5A (unknown origin ) by Alphascreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.45, ALogP 0.33, HBA 5, HBD 2, PSA 77.57, QED 0.64
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C)c(S(C)(=O)=O)c3)c3ccccc23)cc1
InChIKey: CNNXUIUUDGEHSH-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VHL0
Assay: Inhibition of UT-B in mouse erythrocyte
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 419.51, ALogP 4.76, HBA 6, HBD 1, PSA 81.18, QED 0.5
Compound (SMILES): CN1CCN(c2ccc(Nc3cc4c(cn3)ncc(=O)n4-c3ccc(N(C)C)cc3)nc2)CC1
InChIKey: FVADPAUWGRTMAG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 D835Y mutant using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 633 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.55, ALogP 2.74, HBA 9, HBD 1, PSA 82.42, QED 0.49
Compound (SMILES): CC(C)c1cc(C(=O)NS(C)(=O)=O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2
InChIKey: UPBAPIBISLGRMT-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha subunit expressed in HEK293 cells co-expressing beta1 subunit at -60 mV holding potential by whole-cell patch voltage clamp electrophysiology recording
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 423.55, ALogP 4.23, HBA 4, HBD 1, PSA 72.47, QED 0.74
Compound (SMILES): O=C(NO)c1ccc(Cn2cnc(-c3cccc(-c4ccccc4)c3)n2)cc1
InChIKey: JGIFQENMCGNZTI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorogenic substrate measured after 30 mins
Measurement: IC50 = 149.7 nM (pChEMBL 6.829999923706055)
Descriptors: MW 370.41, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1
InChIKey: DOGXGTXJDIJWAZ-UHFFFAOYSA-N
Target: DNA polymerase eta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y253
Assay: Inhibition of C-terminal 6xHis-tagged human DNA polymerase eta (1 to 511 residues) expressed in Escherichia coli BL21 DE3 using 5'-IRD700-GCAGGTCGACTCCAAAG-3' primer/ 5'-TCGGTACCGGGTTAGCCTTTGGAGTCGACCTGC-3' template as DNA substrate incubated for 60 mins in presence of Mg2+ by bromophenol blue staining based assay
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 313.26, ALogP 2.16, HBA 6, HBD 4, PSA 120, QED 0.42
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2cc3cnn(C)c3cc2N2CC[C@@H](N)C2)n1
InChIKey: JWBXEWFBXJNXBU-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat cells assessed as inhibition of SLP76 phosphorylation by measuring inhibition constant incubated for 1 hr by HTRF assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 461.5, ALogP 2.97, HBA 8, HBD 2, PSA 111.19, QED 0.47
Compound (SMILES): Cc1cc(C)cc(-c2cncc(-c3ccc4c(O)cccc4c3)c2C(=O)NCCN)c1
InChIKey: DLQDTOXPYMCBJT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 411.51, ALogP 4.58, HBA 4, HBD 3, PSA 88.24, QED 0.45
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OC)c2C)c1
InChIKey: BMLMWNDJFBLNOJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 424.5, ALogP 4.15, HBA 7, HBD 1, PSA 87.5, QED 0.64
Compound (SMILES): C[C@H]1COCCN1c1cc(NC(=O)Cn2cc(-c3cc(Cl)c(O)c(C(N)=O)c3)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: NDRFFOKFYGUOKD-ZDUSSCGKSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of BCL6 (unknown origin) stably expressed in human SU-DHL-4 cells incubated for 2 days by luminescence based microplate reader analysis
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 586.44, ALogP 2.77, HBA 10, HBD 3, PSA 157.6, QED 0.31
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nn5cnnc5)cc4)nc(N4CCOCC4)n3)s2)CC1
InChIKey: YMMSOWFXWRRMJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) by kinase-glo luminescent assay
Measurement: IC50 = 772.62 nM (pChEMBL 6.110000133514404)
Descriptors: MW 625.74, ALogP 1.55, HBA 13, HBD 2, PSA 163.6, QED 0.29
Compound (SMILES): CCCC1(CCC)CC(O)=C(C(c2ccccc2)C2CC2)C(=O)O1
InChIKey: JAUAKYFVSJCXPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV Protease inhibitory activity
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 328.45, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): NC1CCN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(F)c4O)cc23)CC1
InChIKey: VOLGHANNFIVAPZ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 449.48, ALogP 5.62, HBA 4, HBD 2, PSA 62.38, QED 0.43
Compound (SMILES): Cc1nccc2c1[nH]c1cc(CO)ccc12
InChIKey: IADUNOLUKPYSPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 212.25, ALogP 2.52, HBA 2, HBD 2, PSA 48.91, QED 0.65
Compound (SMILES): COc1ccc(Nc2nccc3c2ccn3-c2ccc(C)c(C)c2)cc1Cl
InChIKey: IMZTYCOYWHUFLI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI5P4Kgamma (unknown origin) expressed in Escherichia coli BL21(DE3) by ADP-Glo reagent based assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 377.88, ALogP 6.05, HBA 4, HBD 1, PSA 39.08, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(Br)cc2O3)c([N+](=O)[O-])c1
InChIKey: LZYIJZSCAFQEKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant
Measurement: Ki = 188.1 nM (pChEMBL 6.730000019073486)
Descriptors: MW 496.34, ALogP 3.01, HBA 7, HBD 1, PSA 132.84, QED 0.51
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4c(=O)[nH]n(-c5cccc(C(C)(C)O)n5)c4n3)cc2)CC1
InChIKey: FASYQNVBURRMKN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human full length GST-tagged WEE1 expressed in insect cells incubated for 15 mins followed by ATP addition by ADP Glo luminescent assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 460.54, ALogP 2.23, HBA 9, HBD 3, PSA 115.2, QED 0.42
Compound (SMILES): Cc1onc(-c2ccccc2)c1C=CCCCCCNC(=O)C(C)S
InChIKey: IIDXNZPWTMVERQ-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length recombinant HDAC2 expressed in baculovirus infected Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.51, ALogP 4.66, HBA 4, HBD 2, PSA 55.13, QED 0.51
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2[nH]c2ccccc23)CC1
InChIKey: LVBLJETUJLRUDS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in dog MDCK-II cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition and measured after 120 mins by flow cytometry analysis
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 347.38, ALogP 2.67, HBA 5, HBD 1, PSA 78.26, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(-c3ccccc3)cc(=O)[nH]c2c1
InChIKey: BJGZTOYQSGYVRV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) assessed as dissociation constant by DiscoveRx BROMOscan assay
Measurement: Kd = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 316.36, ALogP 4.47, HBA 3, HBD 1, PSA 58.89, QED 0.59
Compound (SMILES): CCCCOc1ccc(C(C)(C)C)cc1NC(=O)c1nnn(-c2ccccc2OC)c1C
InChIKey: BFEGOGQVNYZSMN-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as transcriptional activation incubated for 24 hrs by luminescence based analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.56, ALogP 5.31, HBA 6, HBD 1, PSA 78.27, QED 0.48
Compound (SMILES): N#Cc1ccc(/C=C/c2ccc(C#N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1.[Na+].[Na+]
InChIKey: FECUKAQKBJOSJW-TXOOBNKBSA-L
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Inhibition of RAD51 (unknown origin) using labeled 100-ss DNA as substrate assessed as reduction in DNA D-loop formation by [gamma-32P]ATP based scintillation counter method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 390.4, ALogP 2.09, HBA 6, HBD 2, PSA 156.32, QED 0.59
Compound (SMILES): CC(C)(C)C1CCC(c2cc(C(=O)N3CCC(Oc4cc(N5CCNCC5)ccc4C#N)CC3)ccc2O[C@H]2CCNC2)CC1.Cl.Cl
InChIKey: BJLUZOOHVQRTRQ-BZWZXOHXSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 613.85, ALogP 5.71, HBA 7, HBD 2, PSA 89.86, QED 0.41
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1ncc(-c2ccc(Br)cc2)s1
InChIKey: XFFMCHUCKPYGQZ-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant HDAC3 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 524.36, ALogP 3.82, HBA 6, HBD 4, PSA 111.55, QED 0.28
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccc(O[C@H]2CCNC2)c(C2CCCCC2)c1)N1CCC(Oc2cc(F)cc(N3CC4(CCNCC4)C3)c2)CC1
InChIKey: APDVKNMMTJGBEC-ARIINYJRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)/N-terminal biotinylated human BCL9 HD2 (350 to 375 residues) protein-protein interaction assessed as inhibition constant incubated for 1 hr by Alphascreen assay
Measurement: Ki > 84000 nM (pChEMBL 4.076000213623047)
Descriptors: MW 590.78, ALogP 5.49, HBA 6, HBD 2, PSA 66.07, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)NO)ccc1C(=O)NCC1CCN(Cc2ccccc2)CC1
InChIKey: NQQMULOPCAAXGG-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE
Measurement: IC50 = 25220 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.51, ALogP 2.86, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)c2ccccc2C1=O
InChIKey: CGNLFUDGHYJIKZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor expressed in HEK293 cells membrane incubated for 120 mins by MicroBeta scintillation counter assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 3.74, HBA 2, HBD 0, PSA 23.55, QED 0.84