lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)cc1
InChIKey: HJWWGJBIXYZPOQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 354.82, ALogP 2.18, HBA 4, HBD 2, PSA 98.49, QED 0.86
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(F)cc2)c(Br)c1
InChIKey: GJOSLHKGRXFLKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 10 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 387.23, ALogP 2.42, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2457 nM (pChEMBL 5.610000133514404)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2071 nM (pChEMBL 5.679999828338623)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1592 nM (pChEMBL 5.800000190734863)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 75.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human recombinant CDK2/Cyclin E expressed in baculovirus infected sf9 cells using histone H1 as substrate
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 60 mins
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12
InChIKey: WCWSTNLSLKSJPK-LKFCYVNXSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 NL4-3 integrase
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 405.36, ALogP 0.96, HBA 6, HBD 2, PSA 100.87, QED 0.79
Compound (SMILES): COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F
InChIKey: YHNQBDQWYZKMDP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 481.35, ALogP 5.08, HBA 6, HBD 0, PSA 66.24, QED 0.37
Compound (SMILES): CC[Si](CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: OVIZTZNSIRDYRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 300.47
Compound (SMILES): Cc1cc(Cc2ccc(O)c(C)c2)ccc1O
InChIKey: MIFGCULLADMRTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.31, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-fused ER-alpha expressed in HEK293 cells assessed as inhibition of 17beta-estradiol-induced effect by luciferase reporter gene assay
Measurement: IC50 = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: GJWYBRFLOIAJTI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 340.51, ALogP 6.38, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): Cc1cc(C2(c3ccc(O)c(C)c3)CCCCC2)ccc1O
InChIKey: SVOBELCYOCEECO-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Competitive Binding Assay: Competitive binding assays were performed by incubating rhER alpha (α) and beta 1 (β1) receptors with 10 nM [3H]estradiol (the radio ligand) in the presence or absence of increasing concentrations, 0.25 to 250,000 nM, of the phenolic test compounds of Tables 1 to 3 (nM is nano molar). Each data point is the average of at least two assays. Stock solutions of the compounds of Tables 1 to 3 were prepared at 10×E-2 M in 100% ethanol, water or DMSO (dimethyl sulfoxide). Compounds were diluted 10 fold in binding buffer and then 1:4 in the final assay mix. The final concentration of ethanol or DMSO in the assay well was 5%. The highest concentration of the hydrolysis test compound was 2.5×E-4 M (250,000 nM). The residual monomers of Tables 1 to 3 were tested at seven concentrations over log increments. The lowest concentration was 2.5×E-10 M (0.25 nM).
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 296.41, ALogP 4.96, HBA 2, HBD 2, PSA 40.46, QED 0.82
Compound (SMILES): CCc1cc(C(CC)(CC)c2ccc(O)c(CC)c2)ccc1O
InChIKey: LBBSDRXAUYZVHL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.45, ALogP 5.33, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): CCCC(CCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: MLDIQALUMKMHCC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 284.4, ALogP 4.98, HBA 2, HBD 2, PSA 40.46, QED 0.78
Compound (SMILES): CCCCC(CCCC)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: WTZJRGZLBBRGOT-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 312.45, ALogP 5.76, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(CC)c1)c1ccc(O)c(CC)c1
InChIKey: PSOCDUJGKMWABA-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 6.11, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1Cl)CN(C(C)=O)CC3)C(=O)N2
InChIKey: JCFYYOOCRKTOGG-JYRVWZFOSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 3.07, HBA 3, HBD 2, PSA 74.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C(F)(F)F)cc43)cc2C1
InChIKey: OQBJXGADOAMRSR-NVNXTCNLSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.35, ALogP 3.43, HBA 2, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(C#N)cc43)cc2C1
InChIKey: OUDNHJQPMQFCDI-PXNMLYILSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.36, ALogP 2.28, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2C1
InChIKey: FWXNEFMIRVAQLN-CHHVJCJISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 352.35, ALogP 2.32, HBA 4, HBD 2, PSA 108.34, QED 0.49
Compound (SMILES): O=C(Cc1ccccc1)Nc1nc(-c2ccccc2)cs1
InChIKey: RHYDNPBESMLDTF-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.38, ALogP 3.99, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-NQIIRXRSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-GHTZIAJQSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-RXVVDRJESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1cc(F)ccc1C
InChIKey: RTNOWHVTNCEMDM-WIYYLYMNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.52, ALogP 4.76, HBA 3, HBD 1, PSA 35.58, QED 0.81
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ncc(Cl)cc3Cl)ccc2F)CCOC(N)=N1
InChIKey: CDNCNEWZGVRQRT-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing wild type human APP assessed as reduction in amyloid beta40 level after 18 to 20 hrs by AlphaLISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.24, ALogP 3.73, HBA 5, HBD 2, PSA 89.6, QED 0.83
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1
InChIKey: BBTMSQSMAGSWCB-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SKNBE2 cells expressing wild type human APP695 assessed as reduction in amyloid beta-42 production after 18 hrs by sandwich alphalisa assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 362.79, ALogP 2.73, HBA 5, HBD 2, PSA 89.6, QED 0.88
Compound (SMILES): COc1ccc(C(/C=C/CN2CCC[C@H](C(=O)O)C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1
InChIKey: RNLUGOUUDNQOGZ-AVDOZPHPSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GABA uptake at murine GAT-1 expressed in HEK293 cells
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 501.62, ALogP 5.4, HBA 5, HBD 1, PSA 68.23, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc([N+](=O)[O-])cc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: KGKKAPCPGKWGNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.57, ALogP 6.32, HBA 10, HBD 3, PSA 183.04, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: ZMQAYSHYLVAIDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.57, ALogP 6.41, HBA 8, HBD 3, PSA 139.9, QED 0.17
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: WQIKRJDLIIEKAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 507.6, ALogP 5.67, HBA 8, HBD 5, PSA 148.8, QED 0.19
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: SHTNULLAAVPXRC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(N)cc34)cc2)n(-c2cccc(NC(=O)OCC3c4ccccc4-c4ccccc43)c2)n1
InChIKey: IMPDDAQPTHVPIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 1273 nM (pChEMBL 5.889999866485596)
Descriptors: MW 729.85, ALogP 9.44, HBA 9, HBD 5, PSA 161.11, QED 0.1
Compound (SMILES): CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: PHACWCVXLRRZGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 563.67, ALogP 6.43, HBA 8, HBD 5, PSA 151.88, QED 0.14
Compound (SMILES): CN(C)CCCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(N)c4)cc3)c2c1
InChIKey: WIVSUJLYDAGUDC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 620.76, ALogP 6.36, HBA 9, HBD 5, PSA 155.12, QED 0.11
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
InChIKey: SIXVDPYFTBZLMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biotinylated poly-Glu-Tyr preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 661.81, ALogP 5.66, HBA 10, HBD 5, PSA 158.36, QED 0.13
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccc(NC(=O)CCN5CCOCC5)cc34)cc2)n(-c2cccc(N)c2)n1
InChIKey: HURVYTRTFBZJAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of biotinylated poly-Glu-Tyr expressed in Escherichia coli BL21(DE3) preincubated for 30 to 60 mins prior to substrate addition by TR-FRET assay
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 648.77, ALogP 5.74, HBA 10, HBD 5, PSA 164.35, QED 0.13
Compound (SMILES): Cc1cc(Nc2ncc(C)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: UARGTPGGYPAFBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by dofetilide binding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 551.76, ALogP 6.36, HBA 8, HBD 2, PSA 96.45, QED 0.32
Compound (SMILES): CC(C)Oc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: PIBITIKJRIGPID-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of phosphorylated FGFR1 (407 to 822 residues) (unknown origin) using 5-Fluo-Ahx-EEPLYWSFPAKKKCONH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 642.27, ALogP 5.8, HBA 10, HBD 2, PSA 102.93, QED 0.28
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Nc3ncnc4ccccc34)c2)n(-c2cccc(N)c2)n1
InChIKey: VAPRWSMRTJIVDQ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 492.59, ALogP 6.08, HBA 7, HBD 4, PSA 122.78, QED 0.22
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4ccc(S(=O)(=O)O)cc4)nc31)[C@H](O)[C@@H]2O
InChIKey: VCBOOPKKNOXUFP-WANRRHMFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human adenosine A3 receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.06, ALogP 1.77, HBA 10, HBD 5, PSA 179.56, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1NC(=O)c1cnn(-c2ncccc2C(F)(F)F)c1C
InChIKey: ZZZJRULMCGMYRH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha expressed in Escherichia coli using MBP as substrate preincubated for 10 mins prior to substrate addition measured after 45 mins by microbeta scintillation counting analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 443.43, ALogP 4.05, HBA 5, HBD 2, PSA 88.91, QED 0.62
Compound (SMILES): COc1cc(/C=C/c2ccc(NCc3cc(N(C)C)ccc3O)cc2)cc(OC)c1
InChIKey: ARWNSSJFJLNQOG-AATRIKPKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 404.51, ALogP 5.26, HBA 5, HBD 2, PSA 53.96, QED 0.5
Compound (SMILES): CN(C)c1ccc(O)c(CNc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)c1
InChIKey: GYDUDZPNGRTASE-ONEGZZNKSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-mediated amyloid beta (1 to 42) aggregation (unknown origin) after 48 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 6510 nM (pChEMBL 5.190000057220459)
Descriptors: MW 376.46, ALogP 4.65, HBA 5, HBD 4, PSA 75.96, QED 0.47
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: ASXVEBPEZMSPHB-YJBOKZPZSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of cathepsin G (unknown origin) using Suc-AAPF-pNA as substrate preincubated for 20 mins followed by substrate addition by fluorescence plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.42, ALogP 2.57, HBA 4, HBD 2, PSA 84.5, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: XLLVCULLOGKYOO-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.58, ALogP 4.46, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C
InChIKey: VHZYXGNZMRAFNP-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Antagonist activity at P2Y12 receptor (unknown origin) by GTPgammaS binding assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.99, ALogP 2.37, HBA 9, HBD 1, PSA 132.7, QED 0.62
Compound (SMILES): CCC(C#N)(CC)Nc1nc(NC)nc(-n2cncn2)n1
InChIKey: AQTLNSKLZWRJEV-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A (SINGLE PROTEIN), Homo sapiens
UniProt: O60658
Assay: Inhibition of human recombinant PDE8A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 287.33, ALogP 0.99, HBA 9, HBD 2, PSA 117.23, QED 0.81
Compound (SMILES): Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBUOSAKACWCALS-IOOJMYGHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity to human NK3 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 570.53, ALogP 5.49, HBA 5, HBD 1, PSA 71.36, QED 0.48
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc34)CC2)CC1
InChIKey: MZOITCJKGUIQEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 455.6, ALogP 3.61, HBA 5, HBD 2, PSA 90.56, QED 0.69
Compound (SMILES): CN(C)/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: YHOCGQJMUGVVGJ-CWBXHPNXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 609.69, ALogP -2.92, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: JDWABYMNXSUMMV-OJJQZRKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2283 nM (pChEMBL 5.639999866485596)
Descriptors: MW 635.73, ALogP -2.38, HBA 10, HBD 8, PSA 233.37, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N2CCCCC2)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: AUFPKYMBJJTQQY-ASDGIDEWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 649.75, ALogP -1.99, HBA 10, HBD 8, PSA 233.37, QED 0.17
Compound (SMILES): CS/C1=N/CCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: GAWSKCFDFOOTLJ-YSLHKSLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 781.98, ALogP -0.03, HBA 11, HBD 9, PSA 259.23, QED 0.16
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: IROFCLBXPGPSGK-KTBGKDHWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 750.9, ALogP -1.43, HBA 11, HBD 10, PSA 285.25, QED 0.14
Compound (SMILES): C/N=C1/NCCC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN1
InChIKey: IAPZDEZJKBZLCA-YSLHKSLUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 764.93, ALogP -1.17, HBA 9, HBD 10, PSA 271.26, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N(C)C)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WFXZXRWRRTWJEK-LUKCZKMGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 778.96, ALogP -0.83, HBA 11, HBD 9, PSA 262.47, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCN/C(N2CCCC2)=N\CCC[C@@H](C(N)=O)NC1=O
InChIKey: WJGHUXVLGKRHLF-UBLLTGQXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 804.99, ALogP -0.29, HBA 11, HBD 9, PSA 262.47, QED 0.16
Compound (SMILES): NC(=O)[C@@H]1CNC(=S)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: MNTOUKHSDQFMMF-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.69, ALogP -2.96, HBA 8, HBD 9, PSA 229.8, QED 0.15
Compound (SMILES): CS/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: SFIREGVLUZEACS-MYGLTJDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DIDI from delta opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 612.71, ALogP -2.12, HBA 10, HBD 8, PSA 230.13, QED 0.17
Compound (SMILES): NC(=O)[C@@H]1C/N=C(/N)NC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: ZZRVIJZHPSFBMK-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 581.63, ALogP -3.52, HBA 10, HBD 9, PSA 256.15, QED 0.16
Compound (SMILES): CN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: IRLBHQXMZHCSMJ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at mu opioid receptor in rat brain membranes assessed as stimulation of [35S]GTPgammaS binding after 60 mins in presence of GDP
Measurement: EC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 595.66, ALogP -3.26, HBA 10, HBD 9, PSA 242.16, QED 0.16
Compound (SMILES): CCN/C1=N/C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CN1
InChIKey: DQTLFRUYXNXMTE-CWBXHPNXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 609.69, ALogP -2.87, HBA 10, HBD 9, PSA 242.16, QED 0.15
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=S)NCCC[C@@H](C(N)=O)NC1=O
InChIKey: TYGXDGVBYMGILQ-KTBGKDHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 767.95, ALogP -0.87, HBA 9, HBD 10, PSA 258.9, QED 0.14
Compound (SMILES): NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: UVKLAINVJNUJNX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human recombinant CDK1
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 498.64, ALogP 5, HBA 9, HBD 4, PSA 126.8, QED 0.28
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: VERWOWGGCGHDQE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) after 60 mins
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 558.15, ALogP 6.36, HBA 8, HBD 3, PSA 105.24, QED 0.28
Compound (SMILES): Cc1cc(Cc2ccc(O)c(C)c2)ccc1O
InChIKey: MIFGCULLADMRTF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.31, HBA 2, HBD 2, PSA 40.46, QED 0.83
Compound (SMILES): CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: PFMFCIKSWIKOSS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to GST-tagged human ER alpha ligand-binding domain by TR-FRET assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 284.4, ALogP 4.82, HBA 2, HBD 2, PSA 40.46, QED 0.84
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(O)c(C)c1
InChIKey: FVGZXPPPHOJKSK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.45, ALogP 5.6, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCCN)c1C)C(=O)N2
InChIKey: WFSXNVACVURYIG-GDNBJRDFSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 368.44, ALogP 2.21, HBA 4, HBD 4, PSA 109.24, QED 0.46
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)CCN)C3)C(=O)N2
InChIKey: OFUBWOTWQPAEDG-SXGWCWSVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 366.42, ALogP 1.75, HBA 4, HBD 3, PSA 100.45, QED 0.72
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(C)=O)C3)C(=O)N2
InChIKey: XCJXNMGPLVXHMC-PXNMLYILSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 337.38, ALogP 2.42, HBA 3, HBD 2, PSA 74.43, QED 0.83
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)c1cnoc1C)C3)C(=O)N2
InChIKey: CNYOFMNBFMTOHX-IUXPMGMMSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.43, ALogP 3.01, HBA 5, HBD 2, PSA 100.46, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCN(C)CC1)C3)C(=O)N2
InChIKey: AVQNZSIEXOYAGE-UNOMPAQXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 421.5, ALogP 2.24, HBA 4, HBD 2, PSA 80.91, QED 0.73
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: RKGQENOGQBXEPA-WQRHYEAKSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 408.46, ALogP 2.33, HBA 4, HBD 2, PSA 86.9, QED 0.75
Compound (SMILES): COc1ccc2c(c1)/C(=C/c1[nH]c3c(c1Cl)CN(C(C)=O)CC3)C(=O)N2
InChIKey: JCFYYOOCRKTOGG-JYRVWZFOSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of human LRRK2 (1885 to 2132) using 5-Fluo-Ahx-RLGRDKYKTLRQIRQGNTK-OH as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.82, ALogP 3.07, HBA 3, HBD 2, PSA 74.43, QED 0.8
Compound (SMILES): O=C1Nc2ccc(C(F)(F)F)cc2/C1=C/c1cc2c([nH]1)CCN(C(=O)N1CCOCC1)C2
InChIKey: CJWIBINTCNTMJT-BOPFTXTBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.43, ALogP 3.34, HBA 3, HBD 2, PSA 77.67, QED 0.66
Compound (SMILES): CN1CCC(Nc2ccc3c(c2)/C(=C/c2cc4c([nH]2)CCN(C(=O)N2CCOCC2)C4)C(=O)N3)CC1
InChIKey: WQTDKOSNNMUDQK-KQWNVCNZSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 490.61, ALogP 2.82, HBA 5, HBD 3, PSA 92.94, QED 0.58
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCN(C(=O)N1CCOCC1)C3)C(=O)N2
InChIKey: CPHGZDSYMREPNQ-UNOMPAQXSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 435.48, ALogP 2.28, HBA 4, HBD 3, PSA 106.77, QED 0.63
Compound (SMILES): CC(=O)N1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(OC(C)C)cc43)cc2C1
InChIKey: BUMVKPFMQPYNEV-NVMNQCDNSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.43, ALogP 3.2, HBA 3, HBD 2, PSA 74.43, QED 0.82