lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of eel AChE using acetylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc(=O)[nH]c1=O
InChIKey: JPNBLHSBLCCTEO-VPCXQMTMSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of NS5B polymerase in HCV genotype 5a infected in human HuH7 replicon cells after 96 hrs by RT-PCR analysis
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 498.17, ALogP -2.11, HBA 12, HBD 7, PSA 264.37, QED 0.19
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by modified Ellman method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 5 of human CXCR4 G207F mutant expressed in COS7 cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 D262N mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of TRPA1 channel
Measurement: EC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of Bad-derived peptide from Bcl-XL (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 expressed in microsomes of insect cells using AMMC as substrate preincubated for 30 mins followed by NADP addition after 45 mins by fluorescence analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 16335 nM (pChEMBL 4.789999961853027)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate after 5 mins by Ellman's method
Measurement: IC50 = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 6 of human CXCR4 Y255A mutant expressed in COS7 cells
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 H281A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 9976.3 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of BCL-XL (unknown origin) by fluorescence polarization assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibition of alpha 2A adrenergic receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity towards human BDKRB1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: AarF domain-containing protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TW2
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 6 of human CXCR4 Y256A mutant expressed in COS7 cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 I284A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL-2 (unknown origin) by fluorescence polarization assay
Measurement: Ki < 0.01 nM (pChEMBL 11)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 60 to 300 secs by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine substrate by Ellman's reagent based method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Atypical kinase COQ8A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI60
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 6 of human CXCR4 S263A mutant expressed in COS7 cells
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 T287A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Bcl-2-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92843
Assay: Inhibition of BCL-W (unknown origin) by fluorescence polarization assay
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of acetylcholinesterase activity in rat cerebral cortex homogenate, in the presence of a specific butyrylcholinesterase (BChE) inhibitor; ethopropazine
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE incubated with compounf for 5 mins before addition of substrate S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Uncharacterized aarF domain-containing protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3MIX3
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 7 of human CXCR4 I284A mutant expressed in COS7 cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)cc1
InChIKey: YRMKTQNDPSHONR-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 E288A mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 409.62, ALogP 2.34, HBA 5, HBD 4, PSA 51.36, QED 0.59
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12780 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Flu-Bax peptide binding to MCl-1 (unknown origin) by time-resolved fluorescence resonance energy transfer assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of dopamine D2 receptor (unknown origin)
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum butyrylcholinesterase, in the presence of a specific AChE inhibitor; BW284c51
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 7 of human CXCR4 T287A mutant expressed in COS7 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of recombinant human N-terminal GST-tagged Bcl-xl (1 to 209 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of M2 mAChR receptor (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus Acetylcholinesterase
Measurement: IC50 = 42.3 nM (pChEMBL 7.369999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human DRD2 in an in vitro assay with cellular components measured by membrane filtration, scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 7 of human CXCR4 E288A mutant expressed in COS7 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58
Compound (SMILES): O=[N+]([O-])c1cccc2c(Br)n[nH]c12
InChIKey: NFSTZPMYAZRZPC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 242.03, ALogP 2.23, HBA 3, HBD 1, PSA 71.82, QED 0.62
Compound (SMILES): CCCCC/C=C/C=C1/C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O
InChIKey: VHRUMKCAEVRUBK-GODQJPCRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 316.44, ALogP 5.01, HBA 2, HBD 1, PSA 54.37, QED 0.33
Compound (SMILES): c1ccc(CCNc2ccnc3cc4ccccc4cc23)cc1
InChIKey: MRCKFNLDQYXIPD-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: PUBCHEM_BIOASSAY: Human Ras-Converting Enzyme Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 93960 nM (pChEMBL 4.03000020980835)
Descriptors: MW 298.39, ALogP 5.04, HBA 2, HBD 1, PSA 24.92, QED 0.53
Compound (SMILES): Nc1nc(/C(=N/O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C=C4\CCN([C@@H]5CCNC5)C4=O)CS[C@H]23)ns1
InChIKey: VOAZJEPQLGBXGO-SDAWRPRTSA-N
Target: MecA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q7DHH4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus COL PBP2a by competitive assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 534.58, ALogP -1.44, HBA 12, HBD 5, PSA 203.44, QED 0.09
Compound (SMILES): CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
InChIKey: JLYAXFNOILIKPP-KXQOOQHDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged Bcl-2 (M1 to F212 residues) expressed in Escherichia coli using HyLite Fluor 647-labeled BIM peptide as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 974.63, ALogP 8.83, HBA 11, HBD 2, PSA 128.36, QED 0.1
Compound (SMILES): NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIKey: WVLHHLRVNDMIAR-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of alpha7 nicotinic acetylcholine receptor (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.48, ALogP 3.58, HBA 4, HBD 2, PSA 70.83, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIKey: VYGQUTWHTHXGQB-FFHKNEKCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.87, ALogP 11.54, HBA 2, HBD 0, PSA 26.3, QED 0.09
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF
InChIKey: XTULMSXFIHGYFS-VLSRWLAYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 538.58, ALogP 4.93, HBA 7, HBD 1, PSA 93.81, QED 0.54
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2
InChIKey: ZUFVXZVXEJHHBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human Acetylcholinesterase
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine chloride as substrate preincubated with enzyme for 10 mins prior to substrate challenge for 15 mins by Ellman's method
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1
InChIKey: LLVZBTWPGQVVLW-SNAWJCMRSA-N
Target: Adenylate kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P54819
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.55, ALogP 4.95, HBA 7, HBD 2, PSA 98.26, QED 0.36
Compound (SMILES): CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O
InChIKey: GCFBRXLSHGKWDP-XCGNWRKASA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 645.68, ALogP -1.11, HBA 13, HBD 4, PSA 220.26, QED 0.14
Compound (SMILES): NC(=O)c1cccc2cn[nH]c12
InChIKey: ZWZKHJQCLZIUIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 161.16, ALogP 0.66, HBA 2, HBD 2, PSA 71.77, QED 0.64
Compound (SMILES): c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1
InChIKey: CWJJHESJXJQCJA-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]12G5 antibody from transmembrane domain 6 of human CXCR4 I259W mutant expressed in COS7 cells
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 410.61, ALogP 1.74, HBA 6, HBD 4, PSA 64.25, QED 0.58