lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](O)C(C[C@@H](C)N)(c1ccccc1)c1ccccc1
InChIKey: IZZIQFNJHDNHIZ-QAPCUYQASA-N
Target: Ionotropic glutamate receptor NMDA 1/2C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14957
Assay: Antagonist activity at GluN1/GluN2C receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 283.42, ALogP 3.48, HBA 2, HBD 2, PSA 46.25, QED 0.85
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCC4CN(CCCCCCC(=O)NO)N=N4)cn1c23
InChIKey: WBBVEPRDFVEKPT-OYKVQYDMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 586.67, ALogP 2.08, HBA 11, HBD 3, PSA 144.1, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)O)NC1=O
InChIKey: XXWFKQUFOYYKFP-RRCVVGCZSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3497.09
Compound (SMILES): CCOc1nc(-c2cccc(NC(=O)c3cccc(O)c3CN3Cc4ccccc4C3=O)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: QWBLDHGXJWBXGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 602.65, ALogP 5.61, HBA 7, HBD 4, PSA 149.54, QED 0.17
Compound (SMILES): O=C(O)c1ccc(Br)c(NS(=O)(=O)c2ccc(Cl)s2)c1
InChIKey: WENFWRMHBPFEQN-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15120
Assay: Inhibition of human PDHK3 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.67, ALogP 3.66, HBA 4, HBD 2, PSA 83.47, QED 0.83
Compound (SMILES): COc1cc2ncnc(Nc3n[nH]c4ccc(F)cc34)c2cc1OC
InChIKey: REXSAHRBCIOTQV-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.33, ALogP 3.41, HBA 6, HBD 2, PSA 84.95, QED 0.59
Compound (SMILES): COc1ccc(Cc2ccccc2)c(OC2CCN(C)CC2)c1
InChIKey: GZMBYYLECHHZAF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-mepyramine from human histamine H1 receptor expressed in HEK293T cells assessed as dissociation constant incubated for 4 hrs by competitive binding assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.43, ALogP 3.76, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(O)c2)cc1)NC1CC1
InChIKey: BHOFUGAOODOWEN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 483.48, ALogP 4.27, HBA 6, HBD 4, PSA 129.23, QED 0.3
Compound (SMILES): C#CCNc1ccc(-c2cc(-c3ccc(OCCN4CCOCC4)cc3)nc(N)n2)cc1
InChIKey: NFOULVLFLSISCN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of Acetylcholinesterase (unknown origin) activity measured after 15 mins by Amplex Red reagent assay
Measurement: IC50 = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 429.52, ALogP 3.15, HBA 7, HBD 2, PSA 85.53, QED 0.53
Compound (SMILES): CCCc1nc(CC)[nH]c1-c1cc2c(=O)n(C)cc(-c3cc(C(C)(C)O)c(F)cc3Oc3c(C)cc(F)cc3C)c2o1
InChIKey: CUJTZAHUAZABDC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 425.84 nM (pChEMBL 6.369999885559082)
Descriptors: MW 575.66, ALogP 7.62, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(F)cc2OC1
InChIKey: OQIUBBLCWUHZFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 341.34, ALogP 2.96, HBA 3, HBD 1, PSA 66.84, QED 0.93
Compound (SMILES): O=C(Nc1cnn(-c2cccc(C(=O)NC3CCCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: OFWKHUWVFUURJH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 439.52, ALogP 5.34, HBA 4, HBD 3, PSA 88.05, QED 0.39
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCCCCC4)[nH]3)oc12
InChIKey: FHSDHGZOFFIBKD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of N-terminal GST fused his tagged human BRD3 BD2 (307 to 419 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 583.7, ALogP 8.4, HBA 6, HBD 2, PSA 93.28, QED 0.2
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NCCCC[C@H](NC(C)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cncn4CCCCCCCCc4ccccc4)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O)cc3OC)nc2N1C1CCCC1
InChIKey: LFPFALJJIGIMRZ-NHAIDHRXSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1 (unknown origin) using peptide-based substrate by Z'-LYTE kinase assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1979.24
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1sccc1Cl
InChIKey: PSZBJVMZAIRJPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.92, ALogP 3.96, HBA 5, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): c1cc(-c2cnn(CC3CC3)c2)c2cc(C3CCNCC3)[nH]c2n1
InChIKey: NLDYQHKBIFMHJC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 321.43, ALogP 3.3, HBA 4, HBD 2, PSA 58.53, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\S/C(=C3\C(=O)Nc4c(Br)cccc43)C(=O)N2C2CC2)cc1
InChIKey: BQUHRGWTWYLZTD-RJVDGOOFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human Carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3511 nM (pChEMBL 5.460000038146973)
Descriptors: MW 519.4, ALogP 3.19, HBA 6, HBD 2, PSA 121.93, QED 0.6
Compound (SMILES): O=C(NCc1nn[nH]n1)c1c(O)c2ccccc2n(OCC2CC2)c1=O
InChIKey: GSBRXLAWOMLTTJ-UHFFFAOYSA-N
Target: Aspartyl/asparaginyl beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q12797
Assay: Inhibition of N-terminal His6-tagged recombinant human AspH (315 to 758 residues) extracted from Escherichia coli BL21 (DE3) cells using hFX-CP/2-OG as substrate by SPE-MS analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 356.34, ALogP -0.01, HBA 8, HBD 3, PSA 135.02, QED 0.57
Compound (SMILES): CC(C)C(=O)c1c2c(c(OCc3ccc([N+](=O)[O-])cc3)c3c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]3C(C)C)[C@H](C(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O
InChIKey: RNCHTVPGTWJYOV-WMPKNSHKSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus DNA topoisomerase 4 using supercoiled pNO1 plasmid as substrate incubated for 30 mins by SybrGOLD staining based fluorescence analysis
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 767.92, ALogP 9.19, HBA 10, HBD 0, PSA 156.18, QED 0.11
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(Nc6ccccc6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: FVPFVOTWDWZXQO-IDIMHKJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 2324.5 nM (pChEMBL 5.630000114440918)
Descriptors: MW 574.72, ALogP 6.32, HBA 6, HBD 1, PSA 60.03, QED 0.25
Compound (SMILES): Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(-c4ccccc4)no3)cc2)cn1
InChIKey: SAVMVMNHDOGGHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of FLT4 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 474.52, ALogP 5.26, HBA 7, HBD 1, PSA 90.77, QED 0.36
Compound (SMILES): N#Cc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: VOBBJBRTOAVNAU-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 543.65, ALogP 4.49, HBA 9, HBD 1, PSA 113.5, QED 0.33
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: FHPKNJZEZVRYCM-PYDPXEANSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3562.19
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N2CCO[C@H](c3ccccc3)C2)N(C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3s2)C(C)(C)C)C1
InChIKey: UZVSNSUVZSMXOQ-IPVQETTRSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to STAT5B (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 693.71, ALogP 4.49, HBA 7, HBD 3, PSA 145.71, QED 0.29
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OC.Cl
InChIKey: UJLOJSDPAKKCLH-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.21, ALogP 4.7, HBA 5, HBD 1, PSA 56.27, QED 0.74
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H](CC)SC[C@@H](C(N)=O)NC(=O)[C@](C)([C@@H](C)c2c[nH]c3c(OC)cccc23)NC(=O)CN(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)[C@](C)(CO)NC(=O)[C@H](Cc2c[nH]c3c(Cl)cccc23)NC(=O)[C@H](Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2COC(C)(C)CN2C(=O)[C@H](Cc2ccncc2)NC1=O
InChIKey: IAHIXTNGAOCQDL-XTGBIJBWSA-N
Target: Tumor necrosis factor receptor superfamily member 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P20333
Assay: Binding affinity to C-terminal Avi-tagged human TNFR2 extracted from Sf21 baculovirus expression system assessed as dissociation constant incubated for 20 hrs in presence of ATP by SPR analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 2173.87
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCNC(=N)N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: CJJVYTYTGQWCFB-BSVKWZAMSA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at RXFP4 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 4253.99
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c(Br)c1)C(=O)Nc1nc(Cc2ccccc2)cs1
InChIKey: XSBROJMXYQTWKU-MKMNVTDBSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Inhibition of human FEN1 expressed in Escherichia coli cells using 5'-Flap DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins at non-limited nuclease concentration of 250 nM by gel based assay
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 456.32, ALogP 4.45, HBA 6, HBD 3, PSA 106.24, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: OMIYZJDPQDKKLI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 597.09, ALogP 4.66, HBA 7, HBD 5, PSA 140.03, QED 0.14
Compound (SMILES): c1ccc(CN2CCC3(CC2)CC(c2ccccc2)CCO3)cc1
InChIKey: RWXJWXPDFDEPQL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]unlike-ifenprodil from human recombinant GluN2B NMDA receptor expressed in mouse LTK- assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 321.46, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: VWHCOMLIJVEQGT-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 639.17, ALogP 5.83, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(F)c2)c1
InChIKey: MREHWTUNQLQCEL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 5210 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.28, ALogP 2.56, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCCCCCCC(=O)NO)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: LDTOCZXMLMERSQ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 639.17, ALogP 5.23, HBA 7, HBD 5, PSA 140.03, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccccc2=O)cc1
InChIKey: AWUMFQREGHLKJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 276.31, ALogP 2.12, HBA 4, HBD 0, PSA 60.44, QED 0.81
Compound (SMILES): COc1cccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)c1
InChIKey: VHKPJECDKGQZJL-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): NC(=O)c1nc(-c2ccc3[nH]ncc3c2)cnc1Nc1ccc(OCCCN2CCOCC2)cc1
InChIKey: IXMVTPCVXUZNQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of full length N-terminal GST-tagged human recombinant LCK expressed in insect cells using EQEDEDEPEGIYGVLE-amide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 473.54, ALogP 2.96, HBA 8, HBD 3, PSA 131.28, QED 0.32
Compound (SMILES): CN(C)C(=O)c1cc2cnc(N[C@H]3CC[C@H](NC4COC4)CC3)nc2n1C1CCCC1
InChIKey: BLCORRRYQLFTNL-QAQDUYKDSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/cyclin D3 (unknown origin) using FAM-P8 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by caliper EZ II reader analysis
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 426.57, ALogP 2.96, HBA 7, HBD 2, PSA 84.31, QED 0.74
Compound (SMILES): Nc1c(-c2c(Cl)cc(F)c3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: AILVVVQPBHEBGL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to NanoLuc-fused WEE1 (unknown origin) transfected in HEK293T cells preincubated with compound for 2 hrs followed by substrate addition and measured after 5 mins by NanoBRET assay
Measurement: IC50 = 32800 nM (pChEMBL 4.480000019073486)
Descriptors: MW 364.17, ALogP 3.49, HBA 4, HBD 3, PSA 100.45, QED 0.48
Compound (SMILES): C[C@H]1C(=O)N(C[C@@H](Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)[C@@]1(Cc1ccccc1)C(=O)OCc1ccccc1
InChIKey: GYWBPMSDZREHBY-QRFJTLFKSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at TRPM8 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 622.81, ALogP 7.5, HBA 4, HBD 0, PSA 49.85, QED 0.1
Compound (SMILES): CCc1ccnc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: JAXPNOVXSARHEL-NWDGAFQWSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3 (795 to 1124 residues) using polyGT as substrate incubated for 45 mins by microplate reader analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.41, ALogP 3.13, HBA 6, HBD 1, PSA 75.94, QED 0.68
Compound (SMILES): COc1cc(C2C=C(Nc3cccc(S(N)(=O)=O)c3)C(=O)N2c2cccc(S(N)(=O)=O)c2)ccc1O
InChIKey: DYDAFSDEJGAASZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human CA-IX incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 368.6 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.58, ALogP 1.78, HBA 8, HBD 4, PSA 182.12, QED 0.36
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2ccccc2)n1
InChIKey: CAWNPHNPLIIGTM-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to muscarinic M1 receptor (unknown origin) assessed as inhibition constant by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.4, ALogP 3, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)CC[C@H](N(C)C)CN3[C@@H](Cc3ccc(O)cc3)CN21
InChIKey: LCOTUKBXGFKUPW-HPUNYJORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-DPDPE from rat cortical membrane DOR assessed as inhibition constant incubated for 2.5 hrs by Wallac Betaplate liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 501.72, ALogP 4.08, HBA 6, HBD 1, PSA 45.55, QED 0.62
Compound (SMILES): C#CCN(C)Cc1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1
InChIKey: BQRUEJOUZILBFB-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 extracted from HEK293F cell membrane incubated for 1 hr in presence of NADPH by amplex red/horseradish peroxidase staining based clariostar-plate reader analysis
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 441.52, ALogP 3.63, HBA 9, HBD 0, PSA 85.76, QED 0.28
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1cccc(F)c1.O=C(O)C(=O)O
InChIKey: NLQFBCZRJUPTQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5-HT2A in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: CCRLUUMLSLSQTR-UKGSCZTOSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at RXFP3 (unknown origin) expressed in CHO cells co-transfected with pCRE-galactosidase reporter plasmid assessed as inhibition of forskolin-induced cAMP accumulation incubated for 6 hrs by reporter gene assay
Measurement: EC50 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 3532.16
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccon4)cc3)ccn2)cn1)NO
InChIKey: DNVBUXUBLIFUEJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-peptide as substrate preincubated for 15 mins followed substrate addition and measured after 1 hr by Synergy MX microplate reader analysis
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 505.54, ALogP 4.83, HBA 9, HBD 4, PSA 156.43, QED 0.12
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2cc(O)c(O)c(Br)c2Br)cc1
InChIKey: NMYKGJSXVUTTBH-VOTSOKGWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate incubated for 30 mins by spectrophotometry
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 412.08, ALogP 4.83, HBA 3, HBD 2, PSA 57.53, QED 0.43
Compound (SMILES): CSc1nc(-c2cccc(NC(=O)c3cccc(O)c3)c2)c(-c2ccnc(NC(C)=O)c2)[nH]1
InChIKey: ODESFWUAWDIXAC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Reversible inhibition of EGFR L858R/T790M mutant (696 to 1022 residues) (unknown origin) extracted from baculovirus infected Sf9 insect cells in presence of ATP by HTRF assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 459.53, ALogP 4.78, HBA 6, HBD 4, PSA 120, QED 0.31
Compound (SMILES): Fc1cccc(Cc2nnc(SCc3ccccc3)n2CCc2c[nH]cn2)c1
InChIKey: WJUJUPVRQYJOLX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Agonist activity at human SST4 expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production measured at 2.5 to 20 hrs by TR-FRET LANCE assay
Measurement: EC50 = 420.5 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4cccc(Cc5ccccc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: BSXXVHGZJPGSDI-NRFANRHFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 536.63, ALogP 4.75, HBA 8, HBD 1, PSA 89.71, QED 0.33
Compound (SMILES): O=C(Cc1nnn[nH]1)Nc1ccccc1
InChIKey: WSZXJUNYWNMAOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 203.21, ALogP 0.38, HBA 4, HBD 2, PSA 83.56, QED 0.75
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)C=C[C@@]5(C[C@@H]4C(=O)c4cccc(NC(C)=O)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: VVVQXVJTKRILHI-SMHPFREUSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from human KOR expressed in CHO cell membrane assessed as inhibition constant incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 540.66, ALogP 4.54, HBA 6, HBD 1, PSA 77.1, QED 0.41
Compound (SMILES): COc1ccc(Cc2cccc(OC3CCN(Cc4nc5sc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)cc1
InChIKey: SGTUDQPMZHJLQI-QHCPKHFHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin1 recruitment incubated for 5 mins by bioluminescence based Envision multiplate reader analysis
Measurement: EC50 = 10.56 nM (pChEMBL 7.980000019073486)
Descriptors: MW 548.67, ALogP 4.62, HBA 9, HBD 1, PSA 98.94, QED 0.31
Compound (SMILES): C[C@H]([C@H](O)c1ccc2[nH]ncc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: KHJQFGRCUADZPC-ZHRRBRCNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in guniea pig brain membrane assessed as inhibition constant by competitive binding assay
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.48, ALogP 3.94, HBA 3, HBD 2, PSA 52.15, QED 0.73
Compound (SMILES): Brc1cn[nH]c1-c1ccncc1
InChIKey: LKKNQJJSEMQTHQ-UHFFFAOYSA-N
Target: PC4 and SFRS1-interacting protein (SINGLE PROTEIN), Homo sapiens
UniProt: O75475
Assay: Binding affinity to N-terminal His10-tagged LEDGF/P75 PWWP domain (1 to 110 residues) (unknown origin) expressed in Escherichia coli assessed as dissociation constant incubated for overnight by NMR analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 224.06, ALogP 2.23, HBA 2, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): N#Cc1ccc(COc2cccccc2=O)cc1
InChIKey: WQJUWUHKKDMSPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 237.26, ALogP 2.5, HBA 3, HBD 0, PSA 50.09, QED 0.82
Compound (SMILES): CN(C)c1ccc(-c2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)cc1
InChIKey: LPMGRNQXZAARHW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51956
Assay: Inhibition of NEK3 (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K10 tracer by NanoBRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.41, ALogP 3.94, HBA 4, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C)c2-c2ccc(C#N)c(F)c2)cc1C
InChIKey: XWZZOBNUSPMJFQ-QFIPXVFZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 467.59, ALogP 5.38, HBA 5, HBD 1, PSA 70.87, QED 0.44
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCO)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2C)C(=N)N1CCc1ccc(F)cc1
InChIKey: IVFVJHDUXOLBIQ-YVKRFGKHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse MC4R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 698.98, ALogP 2.86, HBA 6, HBD 6, PSA 143.48, QED 0.13
Compound (SMILES): O=C(O)[C@H](c1cc(F)ccc1[C@H]1CCOC1)N1CC[C@@H](OCCCCc2ccc3c(n2)NCCC3)C1
InChIKey: WCPPIWIMDFTABK-CLLDFNAGSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human Integrin alphaVbeta6 overexpressed in HEK293 cells incubated for 15 mins in presence of human serum by flow cytometry assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 497.61, ALogP 4.32, HBA 6, HBD 2, PSA 83.92, QED 0.47
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(Cl)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: AHNVSUZPRXWWIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 497.96, ALogP 4.49, HBA 6, HBD 3, PSA 128.34, QED 0.36
Compound (SMILES): O=C(CCCCCONC(=O)c1nc(-c2ccccc2)cs1)NO
InChIKey: CJNQSENPNIDAIO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using RHKAcKAc as fluorogenic substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.41, ALogP 2.54, HBA 6, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): C/C=C1/CN2CC[C@]34C(=C(C(=O)OC)[C@H]1C[C@H]23)Nc1ccc(I)cc14
InChIKey: XYTSKCFJQDZPOL-ZQUMFQRDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP accumulation by HitHunter assay based luminescence analysis
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 448.3, ALogP 3.44, HBA 4, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): Cc1cc2cnn(-c3cnn(C)c3)c2cc1[C@H]1C[C@@H]2CN(C3CCOC3)C[C@@H]2C1
InChIKey: OXKGTOAHTYULQD-IVGNWBEBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 G2019S mutant phosphorylation at S935 residue in HEK293 cells incubated for 2 hrs
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 391.52, ALogP 3.28, HBA 6, HBD 0, PSA 48.11, QED 0.69
Compound (SMILES): Fc1cccc2cc[nH]c12
InChIKey: XONKJZDHGCMRRF-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Mus musculus
UniProt: P30561
Assay: Displacement of [3H]-TCDD from AhR in mouse Hepa1c1c7 cell cytosolic lysate by competitive binding assay
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCC2CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC2)(c2ccccc2)O3)c1F
InChIKey: ZJGJYLNCIZSYRY-TXVKRTESSA-N
Target: Transcriptional enhancer factor TEF-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99594
Assay: Binding affinity to TEAD3 (215 to 245 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 838.33, ALogP 5.4, HBA 10, HBD 3, PSA 169.6, QED 0.11
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: MUDZADUDWSYEMH-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of human recombinant HDAC7 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.44, ALogP 2.79, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: YLGMPWWMPCGYBF-UHFFFAOYSA-N
Target: Lymphocyte cytosolic protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13094
Assay: Inhibition of SLP76 phosphorylation in human T cells by alphaLISA assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 471.45, ALogP 3.21, HBA 9, HBD 2, PSA 129.43, QED 0.44
Compound (SMILES): CCc1ccc(OC)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1
InChIKey: FRBJWYWBPGIRGZ-LSDHHAIUSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 397.45, ALogP 3.6, HBA 6, HBD 1, PSA 72.28, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(-c2ccc3nc(CC(=O)Nc4cc(C5CCC5)[nH]n4)cn3n2)cc1F
InChIKey: JJNDYWVSOBGLHU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of CDK13 (unknown origin) using GSRTPMY-NH2 as substrate in presence of ATP by ADP-glo assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 459.49, ALogP 3.83, HBA 6, HBD 3, PSA 117.07, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H](C(=O)O)[C@H](C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)C[C@@H]1F
InChIKey: GLHYRQWMDPGWCN-YWKLCCRHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by sodium flux assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 472.57, ALogP 6.18, HBA 3, HBD 1, PSA 63.6, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(O)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: WZRQYPLKIISUSR-BHGWPJFGSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 56.8 nM (pChEMBL 7.25)
Descriptors: MW 491.98, ALogP 3.45, HBA 7, HBD 4, PSA 142.08, QED 0.23
Compound (SMILES): CC(C)CN1C(=O)[C@H](NC(=O)c2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C[C@H]1c1ccccc1
InChIKey: KSYBYLQFPQKIMO-UNHDOIQYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR/RAMP1 expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 494.6, ALogP 3.8, HBA 4, HBD 2, PSA 91.4, QED 0.56
Compound (SMILES): CS(=N)(=O)c1cccc(NC(=O)c2cc(C(F)(F)F)cnc2Oc2ccc(F)cc2Cl)c1
InChIKey: YTTNKXUAJRPSAF-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 with resting membrane potential by PatchXpress high-throughput electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 487.86, ALogP 5.97, HBA 5, HBD 2, PSA 92.14, QED 0.43
Compound (SMILES): Cn1cnnc1C1(c2cccc(-n3cc(Cl)c4cc(CN5CCCC5)[nH]c4c3=O)c2)CC2(CC2)C1
InChIKey: FDHGPXLLNWPPBC-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 159.7 nM (pChEMBL 6.800000190734863)
Descriptors: MW 489.02, ALogP 4.56, HBA 6, HBD 1, PSA 71.74, QED 0.45
Compound (SMILES): CCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1cncs1
InChIKey: QWUISYDBRADMPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.43, ALogP 2.31, HBA 6, HBD 2, PSA 80.04, QED 0.82
Compound (SMILES): CC(C)(O)c1ncc([S@](N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1
InChIKey: LHVWNNYPUDZLSH-MUUNZHRXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 420.56, ALogP 3.28, HBA 5, HBD 3, PSA 117.67, QED 0.71
Compound (SMILES): COC[C@H](NC(=O)c1ccn(C2(C)COC2)n1)C(=O)Nc1nc(-c2cccc(N3C[C@@H](C)O[C@@H](C)C3)n2)cs1
InChIKey: OLEJHZMITMHHOJ-QKLQHJQFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of BRG1 in human MDA-MB-231 cells co-transfected with MMTV incubated for 6 hrs by bright-glo luciferase assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 555.66, ALogP 2.14, HBA 11, HBD 2, PSA 132.73, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: GOSWPXAUAIFBQY-NSKAYECMSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 695.1 nM (pChEMBL 6.159999847412109)
Descriptors: MW 572.87, ALogP 4.65, HBA 6, HBD 3, PSA 121.85, QED 0.22
Compound (SMILES): CCCNCc1[nH]c2c(=O)n(-c3cccc(C4(c5nncn5C)CC5(CC5)C4)c3)cc(Cl)c2c1Cl
InChIKey: NCEIEBXBTPZBKJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL (SINGLE PROTEIN), Homo sapiens
UniProt: P22681
Assay: Inhibition of C-CBL in human Jurkat cells assessed as reduction in CD28 stimulated IL-2 release preincubated for 1 hr followed by anti-CD28 antibody addition and measured after 4 hrs by Nano-Gio HiBiT lytic reagent based plate reader assay
Measurement: EC50 = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 511.46, ALogP 5.11, HBA 6, HBD 2, PSA 80.53, QED 0.34
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1ccc(C3CCNCC3)cc1C21CCCCCC1
InChIKey: JPMPNJCZFVFAOC-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Binding affinity to SMARCA4 (unknown origin) incubated for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 433.98, ALogP 5.46, HBA 4, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): Cc1c(C(C)C)cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c12
InChIKey: VRZIUIWMDBIFKV-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) transfected in human HCC1569 cells assessed as reduction in CDK1 phosphorylation at Thr14 incubated for 2hrs by AlphaLISA analysis
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.39, ALogP 3.62, HBA 4, HBD 3, PSA 100.45, QED 0.51
Compound (SMILES): CN(C)C[C@H](NC(=O)N1Cc2c(Nc3ncnc4ccsc34)n[nH]c2C1(C)C)c1ccccc1
InChIKey: CDSCKKVCQGIMOU-SFHVURJKSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full-length recombinant human PAK1 expressed in baculovirus infected Sf9 cells by ADP-Glo Max assay
Measurement: IC50 = 42.37 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.61, ALogP 4.22, HBA 7, HBD 3, PSA 102.07, QED 0.39
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2ccc(Cl)cc2OC1
InChIKey: JDIBLXJHWAAUMZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCn1c(CN2CC[C@H](N)C2)cc2c(-c3ccc(C#N)c(F)c3)c(-c3cc(C)c(C)c(C)c3)ncc21
InChIKey: IOHXBODAOQJRST-DEOSSOPVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus infected BTI cells by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.62, ALogP 5.86, HBA 5, HBD 1, PSA 70.87, QED 0.39
Compound (SMILES): C#CC1(N(COP(=O)([O-])[O-])C(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(C#N)c3)n(C)c2C)COC1.[Na+].[Na+]
InChIKey: AZODBEIBQSHYDI-UHFFFAOYSA-L
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.42, ALogP 1.39, HBA 8, HBD 3, PSA 171.19, QED 0.15
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: WWJLPHGFBHSKCD-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C4 (SINGLE PROTEIN), Homo sapiens
UniProt: P17516
Assay: Inhibition of recombinant AKR1C4 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.79, ALogP 3.47, HBA 3, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1
InChIKey: PFABGYZLRWHXGI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human recombinant TYK2 (871 to 1187 residues) using polyGT as substrate incubated for 120 mins in presence of [gamma33P]-ATP by microplate reader analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 508.65, ALogP 3.7, HBA 7, HBD 1, PSA 100.43, QED 0.52
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCC(=O)NCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIKey: YKMPUYQTESMTQD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 BD2 (unknown origin) assessed as dissociation constant by BLI assay
Measurement: Kd = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 811.67, ALogP 3.89, HBA 12, HBD 4, PSA 215.34, QED 0.1
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NC(=O)C(F)(F)F)c2)c1)Nc1cccc2ccccc12
InChIKey: ZVOMVOGAQSRTDD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) in presence of K10 tracer by NanoBRET TE assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.4, ALogP 5.17, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)NC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OXFNZYNXMCMIGQ-FMPQGJHCSA-O
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity to human AT2R extracted from HEK293T cell membrane assessed as inhibition constant in presence of [125I][Sar1 Ile8]-angiotensin II by competitive radioligand binding assay
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1414.66
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(F)cc1.O=C(O)C(=O)O
InChIKey: ZRAPOURMTZOLBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-mesulergine from 5-HT2C in rat cerebral cortex incubated for 15 mins by liquid scintillation counting method
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 317.36, ALogP 3.63, HBA 4, HBD 0, PSA 30.93, QED 0.81
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)c2ccc(NC(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)cc2)cc1
InChIKey: RFVRRMDAAMTTPP-WJOYEMEZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 cells using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 881.11, ALogP 5.39, HBA 10, HBD 7, PSA 210.96, QED 0.04
Compound (SMILES): CCCCCn1nc(C(=O)NC(C)(C)CO)cc1-c1ccc(C)s1
InChIKey: XQWUNPAQHOSDII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: IC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.5, ALogP 3.61, HBA 5, HBD 2, PSA 67.15, QED 0.72