lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2nc(NC(=O)C3CCN(Cc4cc(F)cc(F)c4)CC3)sc2-c2ccc(OC)cc2)cc1
InChIKey: ZYKDPKHIJHFMSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 549.64, ALogP 6.62, HBA 6, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): O=c1c(-c2ccc(O)cc2)c(Nc2cc[nH]n2)[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn12
InChIKey: JQISKVNEPAUUQB-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 460.5, ALogP 5.2, HBA 6, HBD 4, PSA 111.1, QED 0.28
Compound (SMILES): O=C(c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2ccccn2)cc1)c1cccn2ccnc12
InChIKey: BMCCDOGQEIQYKA-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydrolysis activity using UDP-glucose substrate and ADP Alexa633 tracer incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 535.99, ALogP 4.82, HBA 6, HBD 1, PSA 96.67, QED 0.31
Compound (SMILES): Cc1noc2ccc(Nc3n[nH]c4cc(F)cnc34)cc12
InChIKey: SEWTUAMNGASPPB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)c(Cl)c1
InChIKey: RSDQYWPOMZZGPK-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in baculovirus infected Sf9 cell membrane assessed as inhibition of vanadate sensitive basal ATPase activity after 20 mins by colorimetric method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 421.33, ALogP 6.26, HBA 1, HBD 1, PSA 36.1, QED 0.41
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)CC6CC6)CC5)ccn4)[nH]c3c2)n1
InChIKey: PEGMEQCMRMUMBG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 472.55, ALogP 3.5, HBA 8, HBD 2, PSA 116.07, QED 0.42
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: YQYPJWHEQVOQDW-RCCKNPSSSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.84, ALogP 1.98, HBA 6, HBD 3, PSA 130.72, QED 0.39
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4ccc(Cl)c(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: PQKSGKOVSKUOPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of N-terminal 6-His tagged human recombinant PIM3 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 482.95, ALogP 3.33, HBA 9, HBD 2, PSA 92.5, QED 0.46
Compound (SMILES): CCOc1cc(C(=O)N(CC(=O)O)CC(=O)O)cc(-c2ccc(C(=O)NCNC(=O)[C@H](CCc3ccc(F)cc3F)[C@@H](CC)N(O)C=O)o2)c1
InChIKey: GKBOXHJWFVZMHR-AOYPEHQESA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 702.66, ALogP 2.91, HBA 9, HBD 5, PSA 216.02, QED 0.05
Compound (SMILES): NS(=O)(=O)NCCOc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1
InChIKey: WGSXVCLSVMYHFM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Enzyme Assay: HIS-tagged IDO1 protein was recombinantly expressed in Escherichia coli using ZYP5052 autoinduction media supplemented with 500 uM delta aminolevulinic acid for 48 h at 16° C. IDO1 protein was purified using Ni2+-affinity resin and size exclusion chromatography. Purified protein was then diluted in assay buffer (50 mM Tris pH 7.0, 1% glycerol, 20 uM methylene blue, 0.05% Tween-20, 20 mM sodium ascorbate, 100 units/mL catalase to obtain a final IDO1 concentration of 40 nM. IDO1 solution (30 uM) or buffer alone (30 uM) were dispensed to wells of the assay plate using a BioRAPTR liquid dispenser (Beckman Coulter). Assay plates containing compound and IDO1 enzyme were incubated at RT for 30 min. Afterwards, 10 uL of 400 uM tryptophan in assay buffer were added to each well of the assay plate using a BioRAPTR liquid dispenser. Plates were incubated at RT for 60 min and reactions were quenched by addition of 10 uL of 0.5 M methyl isonipecotate in dimethyl sulfoxide. Plates were sealed and incubated at 37° C. for 4 h or 50° C. for 2 h. The plates are allowed to cool and then centrifuged for 1 min at 1000 ug. The resulting fluorescence was measured in an Envision plate reader (Perkin Elmer) with a 400/25 nm excitation filter and an 510/20 nm emission filter.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.22, ALogP 0.39, HBA 8, HBD 4, PSA 164.96, QED 0.16
Compound (SMILES): CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JFKXPYCYZANQTG-JGKVKWKGSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 262.33, ALogP -1.15, HBA 7, HBD 3, PSA 85.52, QED 0.58
Compound (SMILES): CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)cc3)c3ccccc32)CC1
InChIKey: QCSSRHWUDKXXMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Effect on ZAP70 phosphorylation in human Jurkat cells pre-incubated for 30 mins followed by anti-CD3/CD28 stimulation measured after 10 mins
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 578.68, ALogP 5.33, HBA 7, HBD 3, PSA 125.66, QED 0.26
Compound (SMILES): CCC(=O)Nc1nc(C)c(-c2ccc3ccn(S(=O)(=O)c4ccccc4)c3c2)[nH]1
InChIKey: IELIPILAHREMSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells measured after 1 hr by liquid scintillation counter method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 408.48, ALogP 3.93, HBA 5, HBD 2, PSA 96.85, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)O)c(OCC)c2)c1)[C@@H](CC)N(O)C=O
InChIKey: BARUNRZBIYLENF-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.65, ALogP 4.01, HBA 6, HBD 4, PSA 145.27, QED 0.08
Compound (SMILES): CCC(=O)N1CCC[C@H](Nc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIKey: IFQPBOOTNHRBQE-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 396.5, ALogP 2.37, HBA 8, HBD 1, PSA 93.76, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2c(c(-c3ccncc3)c1)OCO2
InChIKey: BFKKZVMQJNNEFK-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus recombinant DHFR H30N mutant expressed in Escherichia coli BL21 (DE3) cells assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 8.85 nM (pChEMBL 8.050000190734863)
Descriptors: MW 387.44, ALogP 3.15, HBA 7, HBD 2, PSA 109.17, QED 0.66
Compound (SMILES): Fc1cc(Cl)ccc1-c1ccc(Cn2nnc3ccccc32)cn1
InChIKey: HRQCIFQHCZNSOV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.77, ALogP 4.33, HBA 4, HBD 0, PSA 43.6, QED 0.56
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: NNQJQSMDPAXAOX-HQDZOIGNSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Binding affinity to C-terminal His6-tagged linked Zika virus NS2B-NS3 protease domain by SPR analysis
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1596.92
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5cc(F)ccc5[nH]4)cn3)cn2)CC1
InChIKey: UHGARPFLDTVCMI-GLRZTSSQSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 446.48, ALogP 5.24, HBA 5, HBD 2, PSA 100.99, QED 0.42
Compound (SMILES): N#CN1C[C@H](NC(=O)c2ccc(N3CCOCC3)c(F)c2)[C@H](C2CC2)C1
InChIKey: YOZJJHHPAJTBER-RDJZCZTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: USP30 Biochemical Fluorescence Intensity IC50 Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 358.42, ALogP 1.58, HBA 5, HBD 1, PSA 68.6, QED 0.83
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CC)c2cn[nH]c2c1
InChIKey: JCTMSESLEAUMIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human His-tagged JAK3 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 363.41, ALogP 3.4, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): CCn1ncc(-c2nc3c(NC4CN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C
InChIKey: CDHAOCUUOAMMOI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Ramos cells assessed as reduction in anti-IgM-antibody-induced phosphorylation of AKT at Ser473 residue preincubated for 20 mins followed by anti-IgM antibody stimulation and measured after 30 mins by alphascreen assay
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 424.51, ALogP 1.6, HBA 9, HBD 1, PSA 102.99, QED 0.66
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccc(Cl)c(Cl)c3)c(=O)n2n1
InChIKey: BXZCHELXYNXCDS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 350.21, ALogP 2.77, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
InChIKey: ASYUOBCZEDPJCB-XKVFNRALSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 in human MDA-MB-231 cell membranes using [2,8-3H]AMP as substrate measured after 25 mins by scintillation counting method
Measurement: Ki = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 505.31, ALogP -0.55, HBA 10, HBD 6, PSA 217.74, QED 0.25
Compound (SMILES): CS(=O)(=O)c1ccccc1S(=O)(=O)c1ccc(CN)s1
InChIKey: VSHBLDCOFVOONN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.44, ALogP 1.44, HBA 6, HBD 1, PSA 94.3, QED 0.91
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4cccc(Cl)c4)n2)C3)n(C)c1=O
InChIKey: JFIAUWNUIUKPBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX from human A2A receptor measured after 30 mins by liquid scintillation counting method
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): CC(C)(O)c1ccc(Cn2c3c(c(O)c(C(=O)NCC(=O)O)c2=O)COC3)cc1
InChIKey: IAOOIOSKSIPSBX-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of recombinant human HIF-PHD1 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.4, ALogP 0.67, HBA 7, HBD 4, PSA 138.09, QED 0.56
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-n1c(=O)[nH]c(=O)n(-c2ccccc2)c1=O
InChIKey: SSEZYKSNHVBYTC-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Agonist activity at TrkB (unknown origin) in expressed in U2OS cells incubated for 3 hrs and measured after 60 hrs in presence of BDNF by fluorescence complementation assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 403.39, ALogP 2.48, HBA 7, HBD 1, PSA 95.32, QED 0.55
Compound (SMILES): O=[N+]([O-])CC(c1cccc(F)c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: XBRWORUVWLBYAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.39, ALogP 5.38, HBA 2, HBD 1, PSA 58.93, QED 0.38
Compound (SMILES): CC(C)(C)C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3[C@@H](c3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)C[C@@]21C
InChIKey: NVYLLDMIRRJUPP-FPPIQGJOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 592.85, ALogP 5.38, HBA 5, HBD 1, PSA 77.92, QED 0.48
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1-c1ccccc1
InChIKey: ZROYZYVILSLBNS-RQZMOBKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 44.83 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.63, ALogP 3.82, HBA 6, HBD 3, PSA 94.92, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cc(-c2noc(C3CC3)n2)cs1
InChIKey: WPXHNIUNRBSJAA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 271.32, ALogP 1.32, HBA 6, HBD 1, PSA 99.08, QED 0.91
Compound (SMILES): Cc1cc(N)nc2cc(-c3cccc(CN)c3)ccc12.Cl.Cl
InChIKey: SGPUJJMWTAMZCO-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 263.34, ALogP 3.25, HBA 3, HBD 2, PSA 64.93, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)CNC(=O)[C@H](CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YXNZPENQMVNHAZ-INEZPIIVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 1908.2
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccc(N6CCN(C(C)=O)CC6)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: WLYCVORMFCAGGZ-QTDSEMIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 583.77, ALogP 4.76, HBA 6, HBD 0, PSA 54.48, QED 0.49
Compound (SMILES): Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIKey: LVDMRCKBQDTUEU-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP1-Xblue-MD2-CD14 cells assessed as reduction in LPS-induced NFkappaB transcription by measuring alkaline phosphatase level preincubated for 1 hr followed by LPS stimulation and measured after 20 hrs by quanti-blue reagent based reporter assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 490.57, ALogP 1.91, HBA 10, HBD 2, PSA 113.05, QED 0.44
Compound (SMILES): COc1cc(-c2cc(=S)c3ccc4ccccc4c3o2)cc(OC)c1OC
InChIKey: DQZOUBHPTCIKDK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.45, ALogP 6.01, HBA 5, HBD 0, PSA 40.83, QED 0.32
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NP(=O)(CC)CC)c2cn[nH]c2c1
InChIKey: BDFYRODIKBHYDQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.38, ALogP 5.37, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: WUDUKXMVLMXYCW-ZNLUXHQJSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate measured at pre-steady state by spectrophotometry
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 490.49, ALogP 2.51, HBA 5, HBD 5, PSA 153.03, QED 0.29
Compound (SMILES): O=C(NC1CC1)c1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2[nH]ccc12
InChIKey: LJLGIVAKWSPARG-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate incubated for 90 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 421.86, ALogP 5.05, HBA 4, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): CNC(=O)C[C@H]1COc2cc(C)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2
InChIKey: IJTNKDPWHRABRX-AWEZNQCLSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at gal4-fused human mineralocorticoid receptor LBD expressed in UAS-MR-bla HEK293 cells by luciferase reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.42, ALogP 1.87, HBA 5, HBD 2, PSA 96.97, QED 0.83
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2ccc(N3CCN(C4CCC4)CC3)cc21
InChIKey: LQIJGBZSCQJUGS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human recombinant dopamine D2 long receptor expressed in CHO-K1 cells incubated for 120 mins by scintillation counting analysis
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.54, ALogP 3.11, HBA 4, HBD 0, PSA 43.86, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cc(-c2noc(-c3ccccc3)n2)cs1
InChIKey: HADAFEJYNHAFKI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 307.36, ALogP 2.11, HBA 6, HBD 1, PSA 99.08, QED 0.8
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)CCC(=O)OC)c2cn[nH]c2c1
InChIKey: AYLMOPXFFHJMMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.45, ALogP 2.94, HBA 6, HBD 3, PSA 121.38, QED 0.5
Compound (SMILES): FC1(F)CCN(Cc2nsc3cc(Nc4n[nH]c5cccnc45)cnc23)CC1
InChIKey: ZCVXATCZSYONPB-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.45, ALogP 3.94, HBA 7, HBD 2, PSA 82.62, QED 0.54
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(C(=O)NCC[N+](C)(C)C)c2)o1)[C@@H](CC)N(O)C=O.[OH-]
InChIKey: QEDFZDKHVMQJIV-JUJAXGASSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 602.75, ALogP 3.41, HBA 7, HBD 4, PSA 150.21, QED 0.05
Compound (SMILES): COc1cc(CCNc2nc(C#Cc3ccc(Br)s3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O
InChIKey: AAXCBTOWLIXBEE-ZIEHKDSXSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]I-AB-MECA from recombinant mouse A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 582.48, ALogP 3.33, HBA 10, HBD 4, PSA 125.55, QED 0.26
Compound (SMILES): CC1(C)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCN(CC(N)=O)CC3)cc2O1
InChIKey: TVWUXEGJFJCUJM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Biological Assay: Kinase activities were assayed using the Transcreener-Fluorecescence polarization platform (BelBrook Labs, Madison, Wis., USA) that measures amounts of the reaction product, ADP. The IRAK4 reaction conditions were optimized using an IRAK1-derived peptide (sequence H-KKARFSRFAGSSPSQSSMVAR) to provide a linear reaction rate over the course of a 90 min incubation, which resulted in 10-12% conversion of the starting ATP to ADP. Final IRAK4 assay conditions were 1.25 nM IRAK4; 125 uM ATP; 10 uM MgCl2; 125 uM peptide in reaction buffer (25 mM HEPES (pH7.4); 2 mM Dithiothreitol; 0.015% Brij-35; and 0.5% dimethyl sulfoxide. The IRAK1 activity was optimized similarly, yielding final assay conditions of 3 mM IRAK1; 62.5 uM ATP; 5 uM MgCl2, and 62.5 uM IRAK1 peptide in reaction buffer for 60 min.Assays of compounds for kinase inhibition were performed using inhibitors serially-diluted in dimethyl sulfoxide, which was accomplished with a LabCyte Echo 555 liquid dispenser. 384 well assay plates spotted with compound received 4 ul of a 2× substrate (ATP+peptide) mix in reaction buffer, followed by 4 ul of 2× enzyme diluted in reaction buffer. Reactions were halted at 60 (IRAK1) or 90 (IRAK4) min by addition of 6 ul of detection buffer, containing EDTA (40 nM final concentration), 0.95 ug of the ADP-binding antibody ADP2, ADP tracer (3 nM final concentration), and 25 uM HEPES. Following a 1 hr incubation, fluorescence polarization of the ADP2-antibody TRACER complex was read on a Tecan M1000 plate reader using a 635/20 excitation filter in combination with a 670/20 emission filter.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.52, ALogP 1.3, HBA 8, HBD 2, PSA 118.09, QED 0.6
Compound (SMILES): COc1ccc2[nH]cc(C3CC(=O)N(CCCCN4CCC(c5c[nH]c6ccccc56)CC4)C3=O)c2c1
InChIKey: ZUDVHWCNTPJCDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.63, ALogP 5.16, HBA 4, HBD 2, PSA 81.43, QED 0.26
Compound (SMILES): N#Cc1ccc2c(C(C[N+](=O)[O-])c3cccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: HBOPEEJOMPTPGH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 30 mins by PathHunter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.44, ALogP 5.18, HBA 4, HBD 1, PSA 82.72, QED 0.39
Compound (SMILES): COC1O[C@]2(CC[C@H](NCC3CCCCC3)CC2)c2ccccc21
InChIKey: XDSZKZOLLACLGI-WQUIYQLNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 329.48, ALogP 4.67, HBA 3, HBD 1, PSA 30.49, QED 0.87
Compound (SMILES): O=C1N(CCO)c2cccc(Cl)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: OTGSIWARTZTTNU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.92, ALogP 2.18, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCCN3Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: RCUBJIOAFFCQMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CCPA from rat adenosine A2a receptor
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.29, ALogP 2.54, HBA 7, HBD 0, PSA 65.06, QED 0.65
Compound (SMILES): CCc1cccc(N2CCN(C[C@@H](O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)c1Cl
InChIKey: OIRZLTZLOKARTG-FQEVSTJZSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3 receptor expressed in CHO cells assessed as stimulation of quinpirole-induced mitogenesis
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 455, ALogP 3.69, HBA 4, HBD 3, PSA 71.6, QED 0.49
Compound (SMILES): CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(-c2ccncc2)c1
InChIKey: KEPLBUUTAQCZOE-AWEZNQCLSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of TMP/methicillin-resistant Staphylococcus aureus wild type DHFR assessed as oxidation of NADPH pre-incubated for 5 mins followed by dihydrofolate substrate addition
Measurement: Ki = 2.68 nM (pChEMBL 8.569999694824219)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C
InChIKey: CUABMPOJOBCXJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human B cells assessed as reduction in anti-IgM/IL4-stimulated CD69 expression on B cells preincubated for 60 mins followed by anti-IgM antibody/IL4 stimulation and measured after 16 hrs by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 507.54, ALogP 4.47, HBA 6, HBD 2, PSA 110.44, QED 0.41
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)[C@@H](C)OC)C(C)C
InChIKey: BNXBLRYANBYHGI-ZLNBOQQZSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 946.05, ALogP -2.78, HBA 13, HBD 13, PSA 364.28, QED 0.03
Compound (SMILES): Cc1c(C(=O)N2C[C@@H]3CCC(F)(F)[C@@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UYOUNPAOWQWFTA-WCQYABFASA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 388.38, ALogP 1.63, HBA 6, HBD 1, PSA 88.29, QED 0.72
Compound (SMILES): O=C(Nc1nc2ccccc2s1)C12CC3CC(CC(C3)C1)C2
InChIKey: FQOGZGPRJUOJNB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at N-terminal Flag epitope tagged CB2 (unknown origin) expressed in HTLA cells assessed as increase of beta-arrestin recruitment by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.44, ALogP 4.45, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3Cl)sc2n1
InChIKey: JCKRLCVRVVNCMA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HC1, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 uM filtered, Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 uM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub -Rh110; Ubiquitin-Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub -Rh110]Â  Km. 3 uL of 2x enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 uL of 2x Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 uL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 429.98, ALogP 3.22, HBA 6, HBD 3, PSA 83.28, QED 0.58
Compound (SMILES): C=CCCn1cc(-c2cccc(C(=O)N3CCCC3)c2)c2cc[nH]c2c1=O
InChIKey: XQHRNYHJMOIHEB-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.45, ALogP 3.81, HBA 3, HBD 1, PSA 58.1, QED 0.7
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1C1CCCCCC1
InChIKey: PXUJCUKRKUMLBY-ZLTFECBESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]-diprenorphine from mouse DOR expressed in CHO cell membranes by competitive radioligand binding assay
Measurement: Ki = 14.97 nM (pChEMBL 7.829999923706055)
Descriptors: MW 543.71, ALogP 4.59, HBA 6, HBD 3, PSA 94.92, QED 0.48
Compound (SMILES): Clc1nc(NCc2ccccn2)c2c(-c3ccccc3)cccc2n1
InChIKey: JSYVMXAHYRRFOQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Caliper Kinase Assay: The analyses were performed in U-bottom 384-well plates. The final assay volume was 30 μl prepared from 15 μl additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (20 mM HEPES pH 7.4, 10 mM MgCl2, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of purified protein kinase with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 30 μl of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP® 3000 (Caliper, Hopkinton, Mass.) by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The ATP was used at a final concentration equivalent to the Km and the peptide substrate concentration was 1.5 μM. Dose response curves were generated to determine the concentration required to inhibit 50% of kinase activity (IC50). Compounds were dissolved at 10 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations.
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 346.82, ALogP 4.96, HBA 4, HBD 1, PSA 50.7, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCC(C)(C#N)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JOIIWJYVMGBAAM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 365.4, ALogP 1.28, HBA 7, HBD 1, PSA 112.08, QED 0.74
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ncccc2F)C1=O
InChIKey: JHDWAFRPXSZUKN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 383.47, ALogP 3.05, HBA 4, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)nc1NC1CCOCC1.O=C(O)/C=C/C(=O)O
InChIKey: OFLOWLDCICNYBU-WLHGVMLRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 536.73, ALogP 3.25, HBA 9, HBD 3, PSA 111.88, QED 0.47
Compound (SMILES): CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]2O)[C@H]1OP(=O)(O)O
InChIKey: ZFGMCVXTUYJQKW-GPXGRWIWSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Agonist activity at rat IP3R1 expressed in human HEK cells assessed as increase in calcium release by Mag-fluo4 dye based assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 566.24, ALogP -3.75, HBA 13, HBD 9, PSA 297.89, QED 0.11
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)CO1
InChIKey: ZRDISNFFMHLYBW-OABGYEMISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Cell-Free Assay: Beta-secretase (BACE) is one of the enzymes involved in the generation of the amyloid beta peptide found in the amyloid plaques of Alzheimer's Disease patients. This assay measures the inhibition of the beta-secretase enzyme as it cleaves a non-native peptide.A synthetic APP substrate that can be cleaved by beta-secretase having N-terminal biotin and made fluorescent by the covalent attachment of Oregon Green at the Cys residue is used to assay beta-secretase activity in the presence or absence of the inhibitory compounds. The substrate is Biotin-GLTNIKTEEISEISY^EVEFR-C[Oregon Green]KK-OH. The BACE1 enzyme is affinity purified material from conditioned media of CHO-K1 cells that have been transfected with a soluble BACE construct (BACE1deltaTM96His). Compounds are incubated in a ½ log dose response curve from a top concentration of 100 μM with BACE1 enzyme and the biotinylated fluorescent peptide in 384-well black plates (Thermo Scientific #4318). BACE1 is at a final concentration of 0.1 nM with a final concentration of peptide substrate of 150 nM in a reaction volume of 30 μL assay buffer [100 mM sodium acetate, pH 4.5 (brought to pH with acetic acid), and 0.001% Tween-20]. Plates are covered and incubated for 3 hours at 37° C. The reaction is stopped with the addition of 30 μL of 1.5 μM Streptavidin (Pierce, #21125). After a 10 minute incubation at room temperature, plates are read on a PerkinElmer EnVision for fluorescence polarization (Ex485 nm/Em530 nm).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 466.49, ALogP 3.76, HBA 7, HBD 2, PSA 98.83, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1
InChIKey: CHLLBTSJOUDGTR-XTCLZLMSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki = 5680 nM (pChEMBL 5.25)
Descriptors: MW 453.52, ALogP 2.47, HBA 6, HBD 3, PSA 131.08, QED 0.34
Compound (SMILES): C=CCCn1cc(-c2cc(F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: IFILOJYOQZJYIC-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 2 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 395.43, ALogP 3.18, HBA 4, HBD 1, PSA 67.33, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: QYKOMVKBDKOREW-QNWVGRARSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from KOR in guinea pig brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.48, ALogP 5, HBA 4, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): Cc1cccc(C#CC=C2CCN(C(=O)c3ccccc3)CC2)n1
InChIKey: CUGQIYJEIVMVKC-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 3-cyano-7-ethoxycoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 316.4, ALogP 3.6, HBA 2, HBD 0, PSA 33.2, QED 0.75
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1Cc1cc(-c2cccc([N+](=O)[O-])c2)no1
InChIKey: YZCQBEDJOIIXFO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 230.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.36, ALogP 2.59, HBA 7, HBD 0, PSA 123.62, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)CSSC[C@H]2NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CSSC[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N3)NC(=O)[C@H]([C@@H](C)CC)NC2=O
InChIKey: IWNWXPRWSFWNMU-GYSAZADJSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of factor 12a (unknown origin) using Ac-QRFRpNA as substrate incubated for 30 mins measured for 7 mins by morrison plot analysis
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 3471
Compound (SMILES): CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(F)(F)F)[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]32)cc1
InChIKey: KNWRNHMAMAMVEU-WMYRKXHHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor in human LNCAP cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 499.62, ALogP 6.27, HBA 3, HBD 1, PSA 40.54, QED 0.49
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)o1)[C@@H](CC)N(O)C=O
InChIKey: QWPXKANFHZIFFK-NJDAHSKKSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.61, ALogP 2.23, HBA 8, HBD 6, PSA 215.58, QED 0.05
Compound (SMILES): Oc1ccc(CNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: LLBRADQTDMRJOG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 304.39, ALogP 4.43, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): COCc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc([C@H](N)CO)c2)c1
InChIKey: OYSYQZPSVJNNKM-HSZRJFAPSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of F11a (unknown origin)
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 421.49, ALogP 3.7, HBA 5, HBD 3, PSA 102.01, QED 0.46
Compound (SMILES): CCc1ccc(/C=C2\C=C(CCN3CCOCC3)c3ccccc32)c2ccccc12
InChIKey: XCRNNVGBASJBRF-LYBHJNIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1R expressed in CHO cells by Ca2+ flux assay
Measurement: EC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.55, ALogP 6.06, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@H]2CNC[C@H]2c2ccc(C(F)(F)F)c(F)c2)cc1
InChIKey: ONLUGUMUKZHJAF-DLBZAZTESA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using EDANS-CO-CH2-CH2-CO-ALERMFLSFP-Dap(DABCYL)OH as substrate measured after 60 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.43, ALogP 3.53, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIKey: LXQMNRZCLNMNHU-OAQYLSRUSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 491.51, ALogP 4.22, HBA 4, HBD 3, PSA 98.74, QED 0.2
Compound (SMILES): CCCOc1cc2c(NC(C)c3ccc(-c4ccccc4CN(C)C)s3)nc(C)nc2cn1
InChIKey: OYXKTCOUEOXERD-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of human N-terminal GST-tagged K-RasG12C mutant/human N-terminal His-tagged SOS1 preincubated for 2 mis followed by SOS1 addition and measured after 10 mins in presence of EDA-GTP-Dy647P1 by HTRF assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 461.64, ALogP 6.09, HBA 7, HBD 1, PSA 63.17, QED 0.33
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C(F)(F)F)cc2)C1C1CCCCC1
InChIKey: AEOUXLOMXHQQGV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 367.37, ALogP 4.4, HBA 3, HBD 1, PSA 57.61, QED 0.86