lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43681
Assay: Binding affinity towards human CHRNA4 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90alpha in human MCF7 cells assessed as degradation of Her-2
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human DRD4 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of Hsp90alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity towards rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90alpha (D9 to E236) alpha-helix conformation expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human TACR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal polyHis-tagged HSP90beta (D9 to E236) expressed in insect sf9 cells after 3 hrs by fluorescence polarization assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]
InChIKey: VKQFCGNPDRICFG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 388.42, ALogP 3.2, HBA 7, HBD 1, PSA 107.77, QED 0.45
Compound (SMILES): O=c1[nH]cnc2ccc(Br)cc12
InChIKey: OVEISJPVPHWEHR-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 225.04, ALogP 1.69, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1
InChIKey: ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards human OPRK1 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.4, ALogP 0.44, HBA 5, HBD 3, PSA 112.73, QED 0.68
Compound (SMILES): CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(N[C@H]4CC[C@H](O)CC4)c3)c2C1
InChIKey: ZFVRYNYOPQZKDG-MQMHXKEQSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to human N-terminal polyHis-tagged GRP94 (L69 to N337) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 464.49, ALogP 3.86, HBA 6, HBD 3, PSA 110.24, QED 0.64
Compound (SMILES): Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O
InChIKey: LHSBZAWDPSTOEY-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 473.49, ALogP 1.68, HBA 8, HBD 4, PSA 186.72, QED 0.25
Compound (SMILES): O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: NRHNTNMBNZODJZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.05, ALogP 5.13, HBA 3, HBD 3, PSA 95.08, QED 0.41
Compound (SMILES): Oc1nc(S)nc(SCc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n1
InChIKey: RGHGLIUDJMATHB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 423.56, ALogP 5.43, HBA 6, HBD 2, PSA 58.9, QED 0.3
Compound (SMILES): Clc1ccc2c(NCCNC3CCCCC3)ccnc2c1
InChIKey: IUBMTYVIPGXROV-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.84, ALogP 4.22, HBA 3, HBD 2, PSA 36.95, QED 0.81
Compound (SMILES): CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)C[C@H]1CC
InChIKey: CMSGWTNRGKRWGS-NQIIRXRSSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP in human plasma assessed as transfer of fluorescently labelled cholesteryl ester to VLDL by fluorimetry
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 600.48, ALogP 8.2, HBA 4, HBD 0, PSA 59.08, QED 0.32
Compound (SMILES): CCCCOCCOc1nc(-c2ccc(C(=O)O)cc2)sc1C
InChIKey: SSPMOLOIDUBZFG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at human RAR-beta2 receptor
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.43, ALogP 4.01, HBA 5, HBD 1, PSA 68.65, QED 0.7
Compound (SMILES): COCCNC1c2ccccc2CCC1c1ccsc1
InChIKey: XFZOACPROGGFGC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: AJAGFKNPKFWBMC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2709 nM (pChEMBL 5.570000171661377)
Descriptors: MW 540.59, ALogP 8.44, HBA 3, HBD 1, PSA 51.22, QED 0.21
Compound (SMILES): COCCN[C@@H]1c2ccccc2CC[C@H]1c1ccsc1
InChIKey: XFZOACPROGGFGC-DLBZAZTESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 287.43, ALogP 3.76, HBA 3, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COCCN(C(=O)c1ccco1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: GKBSIMSPQMHQAO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 457.57, ALogP 4.33, HBA 5, HBD 0, PSA 49.16, QED 0.53
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: DAGRHBYUCYVLNY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 536.5, ALogP 6.04, HBA 4, HBD 0, PSA 36.02, QED 0.37
Compound (SMILES): OCCCNc1ccnc2cc(Cl)ccc12
InChIKey: MCVPFDOUKZBWJF-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 236.7, ALogP 2.68, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): COc1ccc(-n2cnc3ccc(-c4nnc(SCc5cccc(C#N)c5)o4)cc32)cc1
InChIKey: XUEHEOHRTKKVET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.5, ALogP 5.25, HBA 8, HBD 0, PSA 89.76, QED 0.33
Compound (SMILES): NCC1CCC(c2ccccc2)O1
InChIKey: IAIACGGIZWXQIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 177.25, ALogP 1.87, HBA 2, HBD 1, PSA 35.25, QED 0.75
Compound (SMILES): NCC1CCC(c2ccc(Cl)cc2)O1
InChIKey: KHKLNHSDQIKVSU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 211.69, ALogP 2.52, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4ccncc4)cc3CC[C@@H]2C1
InChIKey: GUJAUKQZCIPIBV-NQHRYMMQSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 375.51, ALogP 4.81, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(CC)c3ccc(OCc4cccnc4C)cc3CC[C@@H]2C1
InChIKey: QURQZQPYRJKKHS-DNRSQYFGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.54, ALogP 5.12, HBA 3, HBD 1, PSA 42.35, QED 0.74
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: GEDMLXRPUQZAAS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 554.61, ALogP 8.79, HBA 3, HBD 0, PSA 42.43, QED 0.19
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCC1
InChIKey: QQNXCYFWSCPJOI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 552.6, ALogP 8.54, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCCCC1
InChIKey: DDVQRICMCZPTNJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 566.62, ALogP 8.93, HBA 3, HBD 0, PSA 42.43, QED 0.21
Compound (SMILES): O=C(c1cccc(Oc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)c1)N1CCOCC1
InChIKey: USWOEXHVBVCJOR-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 568.6, ALogP 7.78, HBA 4, HBD 0, PSA 51.66, QED 0.21
Compound (SMILES): CNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: CGUCJIOARZYDCJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1306 nM (pChEMBL 5.880000114440918)
Descriptors: MW 402.88, ALogP 6.02, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): CCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: DFAPREYFHSKSRA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 2102 nM (pChEMBL 5.679999828338623)
Descriptors: MW 416.91, ALogP 6.41, HBA 3, HBD 1, PSA 51.22, QED 0.41
Compound (SMILES): COCCN(C(=O)COCc1ccccc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: LLBRWVMYXVTZHI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 511.67, ALogP 4.64, HBA 5, HBD 0, PSA 45.25, QED 0.4
Compound (SMILES): COCCN(C(=O)Cc1cccc(OC)c1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: OLJGWSMIBZZDKN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 511.67, ALogP 4.67, HBA 5, HBD 0, PSA 45.25, QED 0.42
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: XBLICIQHPJUYCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 516.09, ALogP 5.32, HBA 4, HBD 0, PSA 36.02, QED 0.41
Compound (SMILES): NCC1CCC(c2ccc(Br)cc2)O1
InChIKey: NZCDMSTWUUULEH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 256.14, ALogP 2.63, HBA 2, HBD 1, PSA 35.25, QED 0.88
Compound (SMILES): COc1ccc(C2CCC(CN)O2)cc1
InChIKey: SUAFTJAVJHXARK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(C2CCC(CN)O2)cc1
InChIKey: OOZOQFAQHUVOAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 4301 nM (pChEMBL 5.369999885559082)
Descriptors: MW 233.35, ALogP 3.16, HBA 2, HBD 1, PSA 35.25, QED 0.85
Compound (SMILES): NCC1CCC(c2ccc3ccccc3c2)O1
InChIKey: BVTKYAZPIRQNNS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(c2cccc3ccccc23)O1
InChIKey: HDLNQDARKJUPIY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 227.31, ALogP 3.02, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): NCC1CCC(CCc2ccccc2)O1
InChIKey: LKTJWDXCFJJUGY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): NCC1CCC(CCc2cccc3ccccc23)O1
InChIKey: QLXIMJBRAWACSR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.36, ALogP 3.28, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): NCC1CCC(CCc2c(F)c(F)c(F)c(F)c2F)O1
InChIKey: IBMMANZZPBFJNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 4589 nM (pChEMBL 5.340000152587891)
Descriptors: MW 295.25, ALogP 2.82, HBA 2, HBD 1, PSA 35.25, QED 0.53
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: LENKTUVVULSELH-FDPIWHGQSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(OCc4cccnc4C)ccc3[C@]2(CC)C[C@@H]1O
InChIKey: BTHZQGVEPROJRV-DMKHAHDWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 4.09, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): CC#C[C@]1(O)C[C@H]2CCc3cc(O)ccc3[C@]2(CC)[C@H](O)C1
InChIKey: MOCTXVIWIDNVDO-DQEVTTJGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human glucocorticoid receptor
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 300.4, ALogP 2.51, HBA 3, HBD 3, PSA 60.69, QED 0.7
Compound (SMILES): CCCNC(=O)c1cccc(Oc2cccc(-c3c(C)cnc4c(Cl)cccc34)c2)c1
InChIKey: MEBPCMPPKTYENX-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 430.94, ALogP 6.8, HBA 3, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): COCCN(C(=O)c1sccc1Cl)C1c2ccccc2C=CC1N1CCN(c2ccccc2)CC1
InChIKey: VYQHDBXDUIVOEH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 508.09, ALogP 5.45, HBA 5, HBD 0, PSA 36.02, QED 0.43
Compound (SMILES): COCCN(C(=O)COc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: URNXZPMTXANSSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 477, ALogP 3.83, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): COCCN(C(=O)c1ccc(Cl)c(Cl)c1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: CUZDBNKFSQWNKG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 481.42, ALogP 4.72, HBA 5, HBD 0, PSA 51.24, QED 0.55
Compound (SMILES): COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
InChIKey: FAIIFDPAEUKBEP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1A7
Assay: Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase reporter gene based luminescent analysis
Measurement: EC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 385.38, ALogP 2.46, HBA 8, HBD 1, PSA 131.56, QED 0.46
Compound (SMILES): NCC1CCC(CCc2cccnc2)O1
InChIKey: LCUQDUYHYRSPMJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 206.29, ALogP 1.52, HBA 3, HBD 1, PSA 48.14, QED 0.81
Compound (SMILES): NCCC1CCC(Cc2ccccc2)O1
InChIKey: FZRYLYZNENTFJM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 205.3, ALogP 2.13, HBA 2, HBD 1, PSA 35.25, QED 0.82
Compound (SMILES): Cc1cc(CCC2CCC(CCN)O2)ccc1F
InChIKey: TUZLHPUVXHTPCQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 251.34, ALogP 2.96, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): NCCC1CCC(CCc2ccc(O)cc2)O1
InChIKey: XXFWDPHWYVNJQG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 2532 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.33, ALogP 2.22, HBA 3, HBD 2, PSA 55.48, QED 0.82
Compound (SMILES): NCCC1CCC(c2ccco2)O1
InChIKey: GNCUMPKNBKWCMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 181.24, ALogP 1.85, HBA 3, HBD 1, PSA 48.39, QED 0.77
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CN)O1
InChIKey: AZMKBJHIXZCVNL-BXKDBHETSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1C1CCC(CN)O1
InChIKey: AZMKBJHIXZCVNL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 225.26, ALogP 2.01, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1[C@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-ZWNOBZJWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): CC1(NCC(=O)N2C[C@H](F)C[C@@H]2C#N)CCN(S(C)(=O)=O)CC1
InChIKey: ZPUILNOHDOBYOB-VXGBXAGGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.43, ALogP -0.15, HBA 5, HBD 1, PSA 93.51, QED 0.76
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(C(=O)N3CCOCC3)c2)c1
InChIKey: IDKRBDPKBAQNEZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human LXRalpha ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by luciferase transactivation assay
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 458.95, ALogP 6.13, HBA 4, HBD 0, PSA 51.66, QED 0.37
Compound (SMILES): COCCN(C(=O)Cc1ccc(Cl)cc1)C1c2cc(OC)c(OC)cc2CCC1N(C)C
InChIKey: RMMUDGAIHYRSFJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 461, ALogP 3.99, HBA 5, HBD 0, PSA 51.24, QED 0.57
Compound (SMILES): C[C@@]12CCCCC[C@@H](Cc3ccc(O)cc31)[C@@H]2N
InChIKey: VTMVHDZWSFQSQP-VBNZEHGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors was determined using a competitive displacement assay as previously described in Neumeyer (Journal of Med. Chem. 2012, p 3878), which is incorporated herein in its entirety. Briefly, membrane protein from CHO (Chinese Hamster Ovarian) cells that stably expressed the cloned human opioid receptor were incubated with 12 different concentrations of the compound set forth herein in the presence of 0.25 nM [3H]DAMGO (see Tiberi et al., Can. J. Physiol. Pharmacol. 1988, Vol. 66, p 1368, which is incorporated by reference herein in its entirety) in a final volume of 1 mL of 50 mM Tris-HCl, pH 7.5 at 25° C. Incubation times of 60 min were used for [3H]DAMGO (see Gulati et al., Life Sci. 1990, Vol. 47, p 159, which is incorporated by reference herein in its entirety). Nonspecific binding was measured by inclusion of 10 M naloxone. The binding was terminated by filtering the samples through Schleicher & Schuell No. 32 glass fiber filters using a Brandel 48-well cell harvester. The filters were subsequently washed three times with 3 mL of cold 50 mM Tris-HCl, pH 7.5, and were counted in 2 mL Ecoscint A scintillation fluid. IC50 values were calculated by least squares fit to a logarithm-probit analysis. Ki values of unlabelled compounds were calculated from the equation Ki=(IC50)/1+S where S=(concentration of radioligand)/(Kd of radioligand) (Cheng and Prusoff, 1973).
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 245.37, ALogP 3.11, HBA 2, HBD 2, PSA 46.25, QED 0.74
Compound (SMILES): Oc1ccc(/C=N/C2CCCCC2)c(O)c1
InChIKey: UGMBMYJAUTUEJB-NTEUORMPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 219.28, ALogP 2.85, HBA 3, HBD 2, PSA 52.82, QED 0.75
Compound (SMILES): COc1ccc(F)cc1[C@@H]1CC[C@H](CCN)O1
InChIKey: WFCMRRKVDOAHNR-MFKMUULPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.29, ALogP 2.4, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-VXGBXAGGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 28940 nM (pChEMBL 4.539999961853027)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CN)O1
InChIKey: UNRUJFXXAULDMY-NWDGAFQWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 18680 nM (pChEMBL 4.730000019073486)
Descriptors: MW 239.29, ALogP 1.88, HBA 3, HBD 1, PSA 44.48, QED 0.87
Compound (SMILES): COc1ccc(F)cc1C[C@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 38440 nM (pChEMBL 4.420000076293945)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1C[C@@H]1CC[C@H](CCN)O1
InChIKey: PJDWTDSVCNJUGD-OLZOCXBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 36340 nM (pChEMBL 4.440000057220459)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 8555 nM (pChEMBL 5.070000171661377)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CN)O1
InChIKey: CLSUYIGLXGEXLU-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 253.32, ALogP 2.27, HBA 3, HBD 1, PSA 44.48, QED 0.88
Compound (SMILES): COc1ccc(F)cc1CC[C@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 27850 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CN(C)C(=O)[C@@H](c1ccc(C2=CN3N=CNC3C=C2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1
InChIKey: IMGVBNUGILZVLF-GFDAQUBOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.5, ALogP 0.84, HBA 6, HBD 2, PSA 94.27, QED 0.73
Compound (SMILES): COc1ccc(F)cc1CC[C@@H]1CC[C@H](CCN)O1
InChIKey: FOEJRTWJHDIANT-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 36710 nM (pChEMBL 4.429999828338623)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-UONOGXRCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 7618 nM (pChEMBL 5.119999885559082)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCC[C@@H]1CC[C@H](CN)O1
InChIKey: BWBCTVUBHWYIEP-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 6288 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.34, ALogP 2.66, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): COc1ccc(F)cc1CCCC[C@H]1CC[C@H](CN)O1
InChIKey: XPMTXFPUXPYNCB-LSDHHAIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 281.37, ALogP 3.05, HBA 3, HBD 1, PSA 44.48, QED 0.78
Compound (SMILES): COc1ccc(F)cc1CCCCC1CCC(CCN)O1
InChIKey: KJRMGZKFHBXRRA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine reuptake at human DAT expressed in HEK cells
Measurement: IC50 = 37460 nM (pChEMBL 4.429999828338623)
Descriptors: MW 295.4, ALogP 3.44, HBA 3, HBD 1, PSA 44.48, QED 0.75
Compound (SMILES): CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2F)cc1)C(=O)O.O=C(O)C(F)(F)F
InChIKey: YZSWLVDOPWQKMN-QXMJGDHLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 86000 nM (pChEMBL 4.065999984741211)
Descriptors: MW 517.57, ALogP 3.02, HBA 5, HBD 3, PSA 121.96, QED 0.42
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc4oc5c(Oc6cc(O)cc(O)c6)c(O)cc(O)c5c4c2O3)c1
InChIKey: SLWPBUMYPRVYIJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Competitive inhibition of C-terminal His6-tagged recombinant SARS coronavirus 3C-like protease trans-cleavage activity expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME as substrate after 60 mins by Dixon plot analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 602.46, ALogP 6.42, HBA 14, HBD 9, PSA 232.13, QED 0.11
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)c3c2Oc2c(O)cc(Oc4c(O)cc(O)cc4O)cc2O3)c1
InChIKey: JLEVVQRBEATTCM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 496.38, ALogP 4.81, HBA 12, HBD 8, PSA 198.76, QED 0.17
Compound (SMILES): O=C(O)/C=C/c1c2ccc(=O)c(O)c-2oc2c(O)c(O)ccc12
InChIKey: HVUVBNCTBKJHHZ-ZZXKWVIFSA-N
Target: Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P62873
Assay: Inhibition of SIGKAFKILGYPDYD binding to biotinylated Gbeta1gamma2 (unknown origin) incubated for 1 hr by phage ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 314.25, ALogP 2.11, HBA 6, HBD 4, PSA 128.2, QED 0.32
Compound (SMILES): O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl
InChIKey: DJKGDNKYTKCJKD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 388.84, ALogP 3.23, HBA 2, HBD 2, PSA 74.6, QED 0.71
Compound (SMILES): O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1C1c2ccc(O)cc2Oc2cc(O)ccc21
InChIKey: ABKDQIYZBHXIDA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 649.91, ALogP 7.13, HBA 4, HBD 3, PSA 86.99, QED 0.16
Compound (SMILES): CC(C)NCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: XPASHGDCAWWZDI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 551.56, ALogP 6.22, HBA 4, HBD 1, PSA 38.82, QED 0.36
Compound (SMILES): O=C1N(CCNC2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: SBLIYIIALWZVLS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 577.6, ALogP 6.76, HBA 4, HBD 1, PSA 38.82, QED 0.32
Compound (SMILES): O=C1N(CCNC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PZRQTLDSILZECV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 591.63, ALogP 7.15, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): CN(C)CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: KTAGYIIOIMNXTN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 537.54, ALogP 5.79, HBA 4, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: APPYUCGQEHIXTF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor after 150 mins by scintillation counting analysis
Measurement: Ki = 4734 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: FBGLPECKCFZJFU-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 522.73, ALogP 6.56, HBA 3, HBD 0, PSA 32.78, QED 0.28
Compound (SMILES): O=C1N(CCNC2CC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: PHEIVMXYEVVNHK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 549.55, ALogP 5.98, HBA 4, HBD 1, PSA 38.82, QED 0.38
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: DFBYKWKCUIKCPG-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 508.71, ALogP 6.63, HBA 3, HBD 0, PSA 32.78, QED 0.3
Compound (SMILES): CN(CCC=C1c2ccccc2CCc2ccccc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: TZZKWSLLNPOOCC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 494.72, ALogP 6.99, HBA 3, HBD 0, PSA 15.71, QED 0.28
Compound (SMILES): CN(CCCC12CCC(c3ccccc31)c1ccccc12)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: AQQFXOLTZFTABW-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.75, ALogP 7.38, HBA 3, HBD 0, PSA 15.71, QED 0.25
Compound (SMILES): CC(C)N(CCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O)C(C)C
InChIKey: DWDYTNBJCKOHTA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 1921 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.64, ALogP 7.34, HBA 4, HBD 0, PSA 30.03, QED 0.26
Compound (SMILES): CCCCNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: QWBJTXQXVHSIER-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 2546 nM (pChEMBL 5.590000152587891)
Descriptors: MW 565.59, ALogP 6.61, HBA 4, HBD 1, PSA 38.82, QED 0.28
Compound (SMILES): CC(C)CNCCN1CN(c2ccccc2)C2(CCN(C(c3ccccc3Cl)c3ccccc3Cl)CC2)C1=O
InChIKey: IRBLDGMIGSNXLP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 565.59, ALogP 6.47, HBA 4, HBD 1, PSA 38.82, QED 0.3
Compound (SMILES): O=C1N(CCNCC2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AQGQQVZAISJFLE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 605.65, ALogP 7.39, HBA 4, HBD 1, PSA 38.82, QED 0.26
Compound (SMILES): O=C1N(CCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: NJDAIEKCJUPYPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 563.57, ALogP 6.32, HBA 4, HBD 0, PSA 30.03, QED 0.34
Compound (SMILES): CN(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: UCQNMJXTWOYVNH-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 536.19, ALogP 7.72, HBA 5, HBD 0, PSA 18.95, QED 0.23
Compound (SMILES): CN(CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: DSRXHDAICZGTCK-ORBVJSQLSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Displacement of [3H]SCH23390 from human dopamine D5 receptor expressed in HEK cells
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 533.18, ALogP 8.01, HBA 4, HBD 0, PSA 15.71, QED 0.19
Compound (SMILES): O=C1N(CCCN2CCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: ZQXJEKRACRYDRN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.3
Compound (SMILES): O=C1N(CCN2CCCCC2)CN(c2ccccc2)C12CCN(C(c1ccccc1Cl)c1ccccc1Cl)CC2
InChIKey: AWCUCKNTBFFHCS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 577.6, ALogP 6.71, HBA 4, HBD 0, PSA 30.03, QED 0.31
Compound (SMILES): CNCCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O
InChIKey: FACAOOJHBRIGQV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [125I]diprenorphine from human MOP expressed in CHO cells
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 447.41, ALogP 3.85, HBA 4, HBD 1, PSA 38.82, QED 0.73