lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: ZGSZPKXLKCQHJL-IBGZPJMESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 425.55, ALogP 3.67, HBA 5, HBD 2, PSA 82, QED 0.36
Compound (SMILES): O=C1NCCn2cc(-c3ccnc(NC4CCOCC4)n3)cc21
InChIKey: XDGNKNAACCOKKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.36, ALogP 1.28, HBA 6, HBD 2, PSA 81.07, QED 0.89
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2ccc4c(c2)n(C)c(=O)n4C)CCC3)cn1
InChIKey: QZTRJRAVSCCLRR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His is disclosed as SEQ ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 423.47, ALogP 4.3, HBA 6, HBD 0, PSA 47.99, QED 0.49
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnc4ccccn34)c(C)nc2N)n(C)n1
InChIKey: KNRONZUHGXIQLA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in PTEN-deficient human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at Ser473
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: UVSHDNWWLSZUKJ-XDJLRNHBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as increase in cAMP production incubated for 2 hrs by AlphaScreen assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 3988.67
Compound (SMILES): c1ccc(CNCc2ccc(CN(C[C@H]3Cc4ccccc4CN3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: SIMHCJVBDXBOGC-ZWXJPIIXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 503.69, ALogP 5.36, HBA 5, HBD 2, PSA 53.08, QED 0.32
Compound (SMILES): C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEFOOJXXEWBHRI-BRWQPZTMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 964.14, ALogP -0.72, HBA 10, HBD 10, PSA 297.35, QED 0.07
Compound (SMILES): NS(=O)(=O)c1cccc(NCc2nc(-c3ccncc3)n[nH]2)c1
InChIKey: LESAWXMGKBXNAN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.37, ALogP 1.13, HBA 6, HBD 3, PSA 126.65, QED 0.64
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccccc2)c1)C(=O)O
InChIKey: NJRWPPALOPUYTN-VWLOTQADSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 573.54, ALogP 4.47, HBA 9, HBD 3, PSA 163.84, QED 0.12
Compound (SMILES): Cn1cc(C2=C(c3cccc4cc(CN)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: BLYAGPCWZUKSNN-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 381.44, ALogP 3.36, HBA 4, HBD 2, PSA 77.12, QED 0.53
Compound (SMILES): C[C@@H]1CC[C@@H](Sc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-n1nccn1
InChIKey: RUBZNQFRBGEBLL-NVXWUHKLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.5, ALogP 3.32, HBA 7, HBD 0, PSA 87.7, QED 0.66
Compound (SMILES): COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl
InChIKey: KNTRIIJGIFKPED-XMZRARIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C-INI receptor isoform expressed in Flp-IN HEK293 cells assessed as induction of Gq-mediated calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 315.39, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): Cc1c(O)ccc(-c2ccc(C#N)n2C)c1C
InChIKey: IITPEARHXAJQIU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 2.89, HBA 3, HBD 1, PSA 48.95, QED 0.81
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCOCC1
InChIKey: JJRJKCCMGSERLB-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human His-tagged FLT3 (564 to 958 residues) expressed in baculovirus by ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1
InChIKey: FCNQMDSJHADDFT-WNSKOXEYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transrepression of glucocorticoid receptor in Wistar rat PBMC assessed as inhibition of LPS induced TNF alpha release preincubated for 45 mins followed by LPS addition measured after 18 hrs by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 487.45, ALogP 5.36, HBA 5, HBD 1, PSA 65.38, QED 0.36
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCC(=O)N5)CC3)cc2N1
InChIKey: DEKJLYJRFGCPNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 466.54, ALogP 2.59, HBA 7, HBD 3, PSA 103.37, QED 0.43
Compound (SMILES): N[C@@H](CCP(=O)(O)[C@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O
InChIKey: CAYKXAFYYYAPJS-ONGXEEELSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Agonist activity at mGlu7 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.22, ALogP 0.66, HBA 6, HBD 4, PSA 163.99, QED 0.32
Compound (SMILES): O=C1COc2c(N3CCCNCC3)ccc(O)c2N1
InChIKey: VKZILFVYTKXRFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 263.3, ALogP 0.52, HBA 5, HBD 3, PSA 73.83, QED 0.64
Compound (SMILES): c1csc(COC2CCNC2)n1
InChIKey: BNHTVWFUKJBIGY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 184.26, ALogP 1.02, HBA 4, HBD 1, PSA 34.15, QED 0.76
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: MTLPUOZJBFHNSO-FCWTVGIUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.69, ALogP 4.23, HBA 4, HBD 4, PSA 106.86, QED 0.44
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)c(F)c1Cl
InChIKey: WIEBHCIFEMWCFQ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 using [3H]-E1/E1 substrate and NADH after 10 mins by HPLC based radio-detection method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 463.84, ALogP 4, HBA 6, HBD 2, PSA 106.69, QED 0.56
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: FZCYFFOFHSYNET-KXEQMSFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Antagonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as inhibition of NDP-MSH-induced cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1043.2
Compound (SMILES): Cc1ccc(C2C3=C(COC3=O)Nc3c2c(=O)[nH]c(=O)n3CC(F)(F)F)cc1
InChIKey: JNPLKPXUKXLWKV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT bromodomain 2 (unknown origin) by fluorescence anisotropy assay
Measurement: Ki <= 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 393.32, ALogP 1.78, HBA 6, HBD 2, PSA 93.19, QED 0.76
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4c(N5CCN(C)CC5)ccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: OFZUZFZNFMUNAS-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of human GST-tagged TAF1 BD2 (1519 to 1651 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 469.55, ALogP 2.89, HBA 7, HBD 0, PSA 70.79, QED 0.42
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: YCGXHEJETHPGPD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 362.52, ALogP 4.31, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CCOC(=O)c1cc2cc(OCCCCN3CCN(c4ccccc4OC)CC3)ccn2n1
InChIKey: HSTZLQFEUGWBDW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human Dopamine D2S receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 452.56, ALogP 3.5, HBA 8, HBD 0, PSA 68.54, QED 0.34
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc3n2CCOc2cnccc2-3)c1
InChIKey: DMNINFHJFPFPIZ-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of human GRK2 expressed in HEK-B2 cells assessed as isoproterenol-stimulated cAMP accumulation preincubation for 20 mins followed by isoproterenol stimulation measured after 20 mins by cAMP ALPHA-screen assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.48, ALogP 4.29, HBA 7, HBD 2, PSA 93.96, QED 0.42
Compound (SMILES): C=CC(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: QUIWHXQETADMGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC cells assessed as reduction in anti-IgM-stimulated CD69 expression on B cells preincubated for 60 mins followed by goat F(ab')2 anti-human IgM stimulation and measured after overnight incubation by flow cytometry
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.52, ALogP 4.35, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CC[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NC[C@@]1(C2CC2)NC(=O)NC1=O
InChIKey: XTJBTJMEXZEGIF-XIKOKIGWSA-N
Target: ADAM metallopeptidase with thrombospondin type 1 motif 4 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: A0A8C0SKI4
Assay: AlphaScreen Assay: The compounds of the present invention can be evaluated by using an aggrecanase ADAMTS-4 and ADAMTS-5 AlphaScreen assay (Miller J. A., et al. Anal. Biochem. 2003, 314, 260-265), with the following modifications: Typically 3 or 4 nM ADAMTS-4 or 2.1 nM ADAMTS-5 is incubated with 80 nM 43-mer peptide substrate+/- inhibitors (1% final DMSO concentration) for 3 hours at room temperature in a white non-binding surface 96 well plate (Corning 3990). Inhibitors are serially diluted 3-fold and tested at final starting concentrations of up to approximately 100 uM. The assay is then quenched with a cocktail containing EDTA (62.5 mM), 50 mM Tris(hydroxymethyl)aminomethane (Tris), (pH 7.5), 10 mM calcium chloride, 100 mM sodium chloride, 0.2% Brij 35 (main component of polyoxyethylene (23) lauryl ether), 0.1% Bovine Serum Albumin (BSA), BC3 monoclonal antibody hybridoma supernatant (1:2000 final dilution), streptavidin conjugated donor beads and anti-mouse IgG conjugated acceptor beads.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 397.4, ALogP 2.38, HBA 3, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N
InChIKey: ILEUVDWYQJSKJA-ABAIWWIYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 366.38, ALogP 1.71, HBA 8, HBD 2, PSA 138.98, QED 0.82
Compound (SMILES): CN(CCCCCCOc1cc(O)c2c(=O)c3ccccc3sc2c1)Cc1ccccc1
InChIKey: DIDFJEDPZQLIJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorimetric method
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 447.6, ALogP 6.19, HBA 5, HBD 1, PSA 49.77, QED 0.23
Compound (SMILES): CCCCC(O)(c1cncnc1Nc1ccc(F)cc1)C1CCN(S(C)(=O)=O)CC1
InChIKey: CFTMPALTDMJTEX-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 436.55, ALogP 3.41, HBA 6, HBD 2, PSA 95.42, QED 0.66
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(-c5ccccc5)nc4-c4ccc(F)cc4)c23)c1
InChIKey: KWUKSDIUXPBEQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant cytoplasmic domain expressed in baculovirus expression system preincubated for 20 mins followed by addition of [33P]-ATP measured after 2 hrs by filter-binding method
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 499.55, ALogP 7.22, HBA 3, HBD 3, PSA 86.46, QED 0.21
Compound (SMILES): CNCc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1
InChIKey: ZMHXVAQNZDUNOG-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.91, ALogP 4.27, HBA 4, HBD 2, PSA 63.13, QED 0.48
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccccc3[N+](=O)[O-])n2)c1
InChIKey: NLOHMGLKEDWSDR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 1 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 431.41, ALogP 3.89, HBA 8, HBD 2, PSA 137.1, QED 0.35
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCOC2)cc1F
InChIKey: CUKXCYUCHNHBBC-SNVBAGLBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q62205
Assay: Inhibition of mouse recombinant Nav1.7 inactivated state form expressed in HEK293 cells at -60 mV holding potential by manual patch clamp electrophysiology assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 405.9, ALogP 3.57, HBA 6, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: OVONKBKXQANZTM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4, HBA 4, HBD 3, PSA 90.39, QED 0.5
Compound (SMILES): Cc1cc(CCC(=O)O)ccc1OCc1ccccc1C(F)(F)F
InChIKey: LVWLTSURGUEURL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.32, ALogP 4.61, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(CC3CCNCC3)c2n1
InChIKey: HAJKKQIGRJNJJQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.11, ALogP 3.05, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): O=C(NCc1ccncc1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F
InChIKey: KQPKDNXDYQPRCJ-FPOVZHCZSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Bos taurus
UniProt: P43249
Assay: Inhibition of bovine GRK5 after 5 mins after 5 mins in presence of ATP by phosphorimaging assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.51, ALogP 3.65, HBA 6, HBD 2, PSA 81.71, QED 0.56
Compound (SMILES): CCN(Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1O)Cc1ccccc1N(C)C
InChIKey: CIXOQJMFWVATNE-MUXKCCDJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.58, ALogP 5.11, HBA 7, HBD 1, PSA 71.47, QED 0.42
Compound (SMILES): NC(=O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: OZNZDDRIRCWDJE-KRWDZBQOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 5380 nM (pChEMBL 5.269999980926514)
Descriptors: MW 408.46, ALogP 1.79, HBA 5, HBD 3, PSA 125.09, QED 0.35
Compound (SMILES): Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C
InChIKey: WXJJMJBXWVJLTL-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of full length recombinant human ALDH1A3 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 242.27, ALogP 3.77, HBA 3, HBD 0, PSA 43.35, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC(C(O)c2cncnc2Nc2cccc(F)c2)CC1
InChIKey: HGJIZBYDINSKQU-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1 expressed in HEK293A cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.45, ALogP 2.06, HBA 6, HBD 2, PSA 95.42, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YRWTURPBKJMNJJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.5, ALogP 1.42, HBA 5, HBD 3, PSA 107.77, QED 0.65
Compound (SMILES): COC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: MINYCOUUSMPSIG-SXWKCWPCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 468.43, ALogP 3.24, HBA 5, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: FNVRQJZWEFVUOH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of full length recombinant human ALDH1A1 expressed in Escherichia coli BL21(DE3) assessed as reduction in dehydrogenase activity by measuring NAD(P)H level preincubated for 2 mins followed by addition of propionaldehyde as substrate in presence of NAD+ by spectrophotometric method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 3.03, HBA 5, HBD 0, PSA 73.58, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1cnn(C)c1)CCCN2c1nn([C@H]2CCOC2)c2c1CN(C(C)=O)CC2
InChIKey: CFPOFCVHWUBDFT-FQEVSTJZSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 476.58, ALogP 3.24, HBA 8, HBD 0, PSA 77.65, QED 0.58
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(S(C)(=O)=O)cc2)[C@@H](N(C)C)C1
InChIKey: NLDUIPOKJBPSQV-CTNGQTDRSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to His tagged human EED (77 to 441 residues) expressed in Escherichia coli BL21(DE3)-T1R by ITC method
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.52, ALogP 3.07, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Cc1cs/c(=N\C2CCCCC2)n1/N=C/c1cc(O)c(O)c(O)c1
InChIKey: BKHGWSRXPKXSQY-LDRVEFRDSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 homolog (SINGLE PROTEIN), Mus musculus
UniProt: P97287
Assay: High-Throughput Competitive Fluorescence Polarization (FP) Screening Assay: A high-throughput competitive fluorescence polarization (FP) screening assay (Z-factor, 0.62) was developed based on the direct binding interaction between FITC-MCL-1 SAHBA and MCL-1ΔNΔC (EC50, 14 nM) (FIGS. 1A, 2A, and 3A). A compilation of 71,296 small molecules was screened for the capacity to displace FITC-MCL-1 SAHBA from recombinant MCL-1ΔNΔC (aa 172-327) (FIG. 4). To enrich for MCL-1-selective molecules by detecting binding activity for the BCL-XL subclass of anti-apoptotic proteins, the library was also counterscreened using a competitive FP assay (Z-factor, 0.71) developed based on the direct and selective interaction between FITC-BAD BH3 and BCL-XLΔC (EC50, 26 nM) (FIGS. 1B, 2B, and 3B). Small molecules with an apparent preference for MCL-1ΔNΔC (208 compounds, 0.3% hit rate), as defined both by >50% displacement of the FITC-MCL-1 SAHBA/MCL-1ΔNΔC interaction and a >45% difference in peptide displacement from MCL-1ΔNΔC vs. BCL-XLΔC, were advanced to increasingly stringent confirmatory in vitro binding assays including: (1) repeat single-dose testing of 208 molecules in the differential competitive FP screen; (2) alternative single-dose selectivity screen for 130 confirmed MCL-1-directed antagonists comparing relative displacement of FITC-BID BH3, a dual binder,35 from MCL-1 ΔNΔC vs. BCL-XLΔC; and then (3) dose-responsive competitive binding of the 64 most selective molecules against the FITC-MCL-1 SAHBA/MCL-1 ΔNΔC complex (FIG. 4).
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 347.44, ALogP 3.09, HBA 7, HBD 3, PSA 90.34, QED 0.59
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-URZJWIJPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor (unknown origin) assessed as inhibition constant in presence of Levorphanol
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: JSXWUVARLKOUGN-HZPDHXFCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 358.48, ALogP 4.84, HBA 4, HBD 1, PSA 55.76, QED 0.62
Compound (SMILES): O=C(O)COc1ccc(OCc2ccccc2SC(F)(F)F)cc1
InChIKey: IUVYUNWSUUYMFV-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.34, ALogP 4.34, HBA 4, HBD 1, PSA 55.76, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: MRUBACKMRWNERJ-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using DBF as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 487.32, ALogP 3.23, HBA 6, HBD 2, PSA 112.7, QED 0.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DXKQQTYKXIZRRJ-ODKVGLBFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 1729.03
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BACLDMMYPZYTOW-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2D receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 499.53, ALogP 6.32, HBA 4, HBD 0, PSA 48, QED 0.38
Compound (SMILES): C=CCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1
InChIKey: SMZBJNNJLBYYFH-UIOOFZCWSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P45446
Assay: Antagonist activity at rat Gal4-fused DBD RORbeta LBD (Pro-205-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 460.69, ALogP 4.86, HBA 3, HBD 1, PSA 30.87, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NS(N)(=O)=O)c(C(=O)Nc3ccccc3)n2)cc1
InChIKey: BBVAVNCXSXTXAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.5, ALogP 1.41, HBA 7, HBD 3, PSA 161.21, QED 0.51
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(OCCCCSc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: CTRJWUNIPJHDHH-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of APMA-activated recombinant human MMP-8 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 470.58, ALogP 3.29, HBA 8, HBD 3, PSA 125.65, QED 0.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: BEOLWJVNPROZQJ-AQSKNYQYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE extracellular domain (215 to 671 residues) assessed as inhibition of proteolytic activity preincubated for 30 mins prior to addition of Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate measured every 2 mins for 3 hrs by fluorescence analysis
Measurement: IC50 = 4453 nM (pChEMBL 5.349999904632568)
Descriptors: MW 2081.61
Compound (SMILES): C[N+]1(C)CCc2cc3c(cc2C1)OCO3.[I-]
InChIKey: CCAVELLKNATYAJ-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 206.26, ALogP 1.55, HBA 2, HBD 0, PSA 18.46, QED 0.6
Compound (SMILES): O=C(c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)N1CCN(Cc2ccccn2)CC1
InChIKey: LNFRMPJWRZFBPR-KJYTXNCISA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.62, ALogP 3.44, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): c1ccc(CCN(CCc2ccccc2)CC2CCC2)cc1
InChIKey: UVVSMIXHWCSTBL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2178 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.45, ALogP 4.57, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1cn(Cc2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc12
InChIKey: AZRHKOKLZALSIL-XIFFEERXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of N-terminal FAM-labeled Bid-BH3 peptide binding to Bcl2 (unknown origin) preincubated for 30 mins followed by N-terminal FAM-labeled Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 727.63, ALogP 7.42, HBA 7, HBD 2, PSA 140.41, QED 0.11
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CCCOc2ccccc2)c1
InChIKey: WOWHHQWBSOFGPY-WOJBJXKFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 337.46, ALogP 4.57, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)Oc2ccc3c(c2)[nH]c2ccccc23)CC1
InChIKey: VCYGJFJKSCACCN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 472.59, ALogP 5.02, HBA 5, HBD 2, PSA 69.83, QED 0.35
Compound (SMILES): O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O
InChIKey: UAXHPUSKEWEOAP-DJKKODMXSA-N
Target: MUS81-ECE2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P0DPD6
Assay: Binding affinity to human GST-tagged MUS81-ECE2 expressed in Escherichia coli BL21(DE3)Rosetta2 cells assessed as dissociation constant by Surface plasmon resonance analysis
Measurement: Kd = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 338.32, ALogP 2.43, HBA 6, HBD 5, PSA 122.38, QED 0.22
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: LOKPDNFZCCLACZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 preincubated for 15 mins followed by arachidonic acid/2-OG substrate addition after 5 mins by ADHP probe-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.5, ALogP 5.56, HBA 4, HBD 3, PSA 90.39, QED 0.33
Compound (SMILES): C#Cc1nn([C@@H]2CCCN(C(=O)C=C)C2)c2ncnc(N)c12
InChIKey: XXFDMGXYEIKFNZ-SNVBAGLBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O14733
Assay: Inhibition of N-terminal 6XHis-tagged recombinant MKK7 (117 to 423 residues) (unknown origin) expressed in Escherichia coli BL21-DE3 preincubated for 2 hrs in presence of ATP measured after 17 hrs
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 296.33, ALogP 0.74, HBA 6, HBD 1, PSA 89.93, QED 0.65
Compound (SMILES): CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: SEJLPXCPMNSRAM-GOSISDBHSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin)
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 454.49, ALogP 2.75, HBA 8, HBD 1, PSA 108.27, QED 0.48
Compound (SMILES): CCCN(CCCCOc1ccc2c(C=O)cnn2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: NWVXCTHMKYPUKK-NRFANRHFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 421.54, ALogP 4.28, HBA 6, HBD 1, PSA 67.07, QED 0.39
Compound (SMILES): N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O
InChIKey: RJQYGCGMQYVVIB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of recombinant human CYP2C19 expressed in baculosomes expression system using fluorogenic-BOMCC as substrate by fluorescent homogeneous assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.29, HBA 6, HBD 2, PSA 106.84, QED 0.5
Compound (SMILES): CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey: VXIMPSPISRVBPZ-NWUMPJBXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 342.48, ALogP 4, HBA 3, HBD 1, PSA 54.37, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KVMQQQQDTSXOLN-VTWSTLNFSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1204.4
Compound (SMILES): CC(=O)Nc1cc(-c2csc(S(N)(=O)=O)c2)no1
InChIKey: OAXXTLQPXFSIMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase-7 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 287.32, ALogP 1.01, HBA 6, HBD 2, PSA 115.29, QED 0.87
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(-c3ccnc([S+](C)[O-])n3)n2n1
InChIKey: MQUIMJBWAKAKBG-CPMYVITQSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 346.42, ALogP 1.11, HBA 8, HBD 2, PSA 111.29, QED 0.51
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c2)c1
InChIKey: LHQYJFMEVSYGBX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 541.48, ALogP 5.45, HBA 5, HBD 2, PSA 87.9, QED 0.35
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NYRRMMAJLKJMFG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Irreversible inhibition of STS in human T47D cells preincubated for 2 hrs followed by compound washout and addition of [3H]-E1S/E1S as substrate measured after 24 hrs by HPLC based radio-detection method
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: PDLILZVDCPPKPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 470.52, ALogP 3.28, HBA 5, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: QLRBBYAOCQZZKR-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): C#CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: QMTGPOURXMXACG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.37, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: NIcotinic acetylcholine receptor alpha-3/beta-4/alpha-5 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20420
Assay: Displacement of [3H]epibatidine from rat alpha3beta4alpha5 nAChR expressed in HEK cells after 2 hrs
Measurement: Ki = 957 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DCMCPTOMECWXCP-UEJDMFTASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 988.16, ALogP -0.66, HBA 10, HBD 11, PSA 318.93, QED 0.05
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: QOYQIWQMFXCUDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused wild type human RORgammat LBD (850 to 1635 residues) expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.81, ALogP 6.88, HBA 4, HBD 1, PSA 50.94, QED 0.28
Compound (SMILES): CNCc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: MGNVQSKYSZRQCR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 8668 nM (pChEMBL 5.059999942779541)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Cl)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: RQLQWLCWDOKRGT-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.8, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) using 1 % DMSO by SPR analysis
Measurement: Kd = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 1896.18
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: HLRPIJNJFUAQCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 84.4 nM (pChEMBL 7.070000171661377)
Descriptors: MW 582.62, ALogP -0.31, HBA 10, HBD 2, PSA 198.46, QED 0.25
Compound (SMILES): CN(C)CCCC1(c2cc(Cl)cc(Cl)c2)OCc2ccccc21
InChIKey: XHCMUOJNYGMCOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from SERT allosteric modulator site (S2) (unknown origin) expressed in African green monkey COS1 cell membranes by scintillation counting method
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to His-tagged PD-L1 (unknown origin) assessed as reduction in PD-L1/PD1-Ig interaction preincubated with PD-L1 for 15 mins followed by addition of PD1-Ig measured after 15 mins by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21