lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc2c3c(c[nH]c(=O)c31)-c1cc(CS(C)(=O)=O)ccc1N(c1ccc(F)cc1)C2
InChIKey: QGTJNNMFLDHNQH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Binding affinity to BRD3 bromodomain 1 to 2 (P24 to P416 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 437.5, ALogP 3.87, HBA 5, HBD 1, PSA 75.17, QED 0.53
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: IKGAHAWLHSVRCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 456.56, ALogP 3.57, HBA 5, HBD 2, PSA 107.72, QED 0.45
Compound (SMILES): Cc1n[nH]cc1-c1cc2c(s1)C(=O)NC1(CCCCC1)N2
InChIKey: CELVWXWADDJEMH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.4, ALogP 3.26, HBA 4, HBD 3, PSA 69.81, QED 0.76
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(N=[N+]=[N-])cc2)n1
InChIKey: BDRGASDZHYYQHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 13060 nM (pChEMBL 4.880000114440918)
Descriptors: MW 466.93, ALogP 5.37, HBA 8, HBD 1, PSA 111.51, QED 0.28
Compound (SMILES): CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O
InChIKey: XSMABFRQESMONQ-SFHVURJKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.48, ALogP 5.08, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): COc1cc(/C=C/C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc(OC)c1O
InChIKey: FNEGRPYNMCMCTH-FOCLMDBBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 503.64, ALogP 5.64, HBA 6, HBD 3, PSA 92.71, QED 0.22
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)ccc2n1
InChIKey: MRTHXFZEQBERDI-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 452.44, ALogP 5.54, HBA 4, HBD 2, PSA 75.5, QED 0.43
Compound (SMILES): CCCCC/C=C\[C@H](C)/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
InChIKey: HPZWGIGIINAFKI-VVFVXTANSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki = 50.5 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIKey: KTBKRHUBYKAUFQ-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 450.55, ALogP 4.1, HBA 6, HBD 0, PSA 77.53, QED 0.47
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccc(C)cc1
InChIKey: MQIXEEQLFJEKSG-TZIWHRDSSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Inhibition of human VMAT2 expressed in HEK293 cell membranes assessed as reduction in [3H[-5HT uptake pre-incubated for 10 mins before [3H[-5HT addition and measured after 6 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.52, ALogP 2.67, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccccc43)S2)cc1
InChIKey: BRLCVKYPAQNQIC-MRCUWXFGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 117.5 nM (pChEMBL 6.929999828338623)
Descriptors: MW 490.57, ALogP 3.14, HBA 6, HBD 2, PSA 121.93, QED 0.54
Compound (SMILES): CC(C)c1ccccc1OCCCN1CCC(NS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: VSRQIONFRPRLGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in HEK293 or CHO-K1 cells after 1 hr by microbeta counting analysis
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 434.58, ALogP 4.16, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): O=C1COC2CN(C(=O)Cc3ccc(Cl)c(Cl)c3)CC(N3CCCC3)C2N1
InChIKey: NRIIKTBFHPWWEY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.32, ALogP 1.73, HBA 4, HBD 1, PSA 61.88, QED 0.82
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1c1nc(-c2ccccc2)cn1C(C)C)C(C)C
InChIKey: KQZVAZQBTCAOFN-NCDLOLNQSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 832.1, ALogP 3.99, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C
InChIKey: ZBEAQAWGAOVDQA-DEOSSOPVSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of DY647 from SNAP-tagged OTR receptor (unknown origin) expressed in HEK293 cells by TR-FRET assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 515.62, ALogP 3.39, HBA 6, HBD 2, PSA 102.81, QED 0.55
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(NC)ccc31)C2
InChIKey: QRYWETQFXDSLKP-PJCCXEONSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 502.6, ALogP 4.79, HBA 8, HBD 2, PSA 105.29, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)[C@@H](C)CC
InChIKey: UVVWKHNVNZMJPK-RYWOMTJGSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 821.07, ALogP 0.68, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): O=C(CCCCNCc1ccccc1)NO
InChIKey: QJUZUPMAKNUHRU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli using fluor de Lys(R) as substrate pretreated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 222.29, ALogP 1.45, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: HUGYDNYMMALPAG-SYJCBOMESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 851.97, ALogP -1.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1
InChIKey: IIEWAJHEHBGVAH-YJBOKZPZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 335.51, ALogP 4.67, HBA 4, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]nc(-c4ccccc4)c3c2)cnc1Cl)c1ccccc1
InChIKey: JBCFMJUKWOMHEO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.93, ALogP 5.14, HBA 5, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(I)cc12
InChIKey: JLCILCCDUVFIRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.16, ALogP 3.66, HBA 2, HBD 1, PSA 33.61, QED 0.71
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2NC(C)=O)n1
InChIKey: PEJUBMHYQKMFOZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.97, ALogP 4.38, HBA 8, HBD 2, PSA 91.85, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(c2)CC=CCNCCC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZERHMVNHOAJQDO-JXDRVDKESA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Agonist activity at Galpha13-Rluc2/Gbeta1/GFP10-Ggamma1 fused human NTS1 expressed in CHO-K1 cell membranes assessed as Galpha13 activation after 5 mins by BRET assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 799.03, ALogP 0.98, HBA 10, HBD 9, PSA 258.31, QED 0.1
Compound (SMILES): O=Cc1csc(-c2ccccc2O)n1
InChIKey: KQXPEMHRIDDMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT1E receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.33, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12
InChIKey: AJYPACHRWFLJSI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of microsomal epoxide hydrolase (unknown origin) expressed in baculovirus system using CMNMC substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: QQHKFFYXYXEBIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of recombinant human GlyT2 expressed in HEK293 cells assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.53, ALogP 3.75, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: QXZHBTKZNJXXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 450.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OZMVXMXDHRNIGU-YADAZJFLSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 846.13, ALogP 1.18, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C)CC1
InChIKey: OGSBFBXJSCWWMC-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition Assay: In vitro inhibition of CDK (CDK1, CDK4, CDK6) activity by compounds of the present invention was tested by the following method.1. Preparation of kinase reaction buffer I: 5× Reaction Buffer A (Promega; V307A-C) provided in the kit was diluted with a mixture of Milli Q H2O and 0.1M DTT (dithiothreitol) to 4× kinase buffer; then Milli Q H2O was added in a proper proportion, to finally formulate into 1× kinase buffer.Preparation of kinase reaction buffer II: 0.5% DMSO (dimethyl sulfoxide) was added into 1× kinase reaction buffer and uniformly mixed to obtain the title buffer.2. Preparation of kinase solution: 100 ng/μl kinase stock solution was formulated with 1× kinase reaction buffer into kinase solution with the desired concentration for each reaction system.3. Preparation of solution of test compound and LY2835219 as a control:(1) Preparation of Solution of LY2835219 as a Controla. 1 μl of 10 mM standard stock solution was added respectively into 9 μl of kinase reaction buffer I and uniformly mixed; then 90 μl of kinase reaction buffer I was added and uniformly mixed; and then 100 μl of kinase reaction buffer I was added and uniformly mixed, to achieve a final concentration of 50 μM.b. 40 μl of kinase reaction buffer II was added into Well B2-B10 of a 96-well plate; and 50 μl of above-mentioned solution was added into Well B1;c. 10 μl of solution was taken from Well B1, added into Well B2 and uniformly mixed, then 10 μl of dilution was taken from Well B2 and added into Well B3, the serial dilution was continued up to B9, to obtain 5-fold serial dilutions of the reference solution.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type KIT (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: GDICZDBXVAHLCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 398.46, ALogP 3.88, HBA 3, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@H]4CC[C@H](O)CC4)ccc31)C2
InChIKey: UNSFWPUQRXYWKE-ZFFIFNTCSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 600.75, ALogP 5.14, HBA 9, HBD 3, PSA 125.52, QED 0.24
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N[C@H](C)c3ccccn3)c12
InChIKey: UJQGMCKJOYFQAO-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 414.47, ALogP 4.96, HBA 7, HBD 2, PSA 101.75, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)/C=C/CN(C)C)cc2)n1
InChIKey: KSJZGAARSPDRCW-AATRIKPKSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 72.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: VNUYSUSGHSAXEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.51, ALogP 2.96, HBA 4, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2ccccc21
InChIKey: AWIHYDJNJUXLBA-PFONDFGASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 146.3 nM (pChEMBL 6.829999923706055)
Descriptors: MW 414.47, ALogP 1.57, HBA 6, HBD 2, PSA 121.93, QED 0.72
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: CZQXXVREHYMCRZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.5, ALogP 3.46, HBA 7, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1ccncc1
InChIKey: YOFKGHWSZHDQNO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 609.54, ALogP 5.23, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1
InChIKey: AYUYFFUONBJEAY-ZWKOTPCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of GR in human whole blood assessed as inhibition of LPS-induced TNF-alpha release preincubated for 45 mins followed by LPS addition after 18 hrs by AlphaLISA method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 495.3, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O
InChIKey: AEGVBHAVNJPGMI-VULFUBBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human recombinant AChE assessed as dissociation constant of inhibited enzyme-compound complex incubated for 1 to 10 mins by spectrophotometry based Ellman's assay
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 424.93, ALogP 5.11, HBA 6, HBD 3, PSA 90.63, QED 0.21
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: LJKPCPFZGRKCSR-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DRH cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 443.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: CZSBJNYZZFMGGZ-YPKPFQOOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 34.1 nM (pChEMBL 7.46999979019165)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): CCCCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: DPWVWCNYLHIEJF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain cortex membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.44, ALogP 3.71, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: AKDDPMDJFJJCDW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0.02% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1
InChIKey: FKONWDUEJYSGTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Mus musculus
UniProt: P00520
Assay: Inhibition of ABL in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): O=c1ccc2cccc(Br)c2[nH]1
InChIKey: HGJBIJWBYATVQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 224.06, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: NANDDLAEPXKMHJ-GXDHUFHOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.47, ALogP 4.38, HBA 4, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1A receptor after 90 mins by scintillation counting method
Measurement: Ki = 1770 nM (pChEMBL 5.75)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: QSWXQQIKAKWICO-OWOJBTEDSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at human ERalpha expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 572.61, ALogP 5.97, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: SEHVZOJKPYLYHJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition Assay: Eighteen compounds were tested as potential inhibitors of CYP26A1 and CYP26B1. The formation of 9-cis-4-OH-RA metabolite was monitored and the percent activity remaining in the presence of the inhibitor in comparison to the solvent only control was quantified.
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 399.46, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): CCn1cc(-c2ccccc2)nc1[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: WPGWVGAREBBLSP-ABSZIYDWSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Displacement of N-Flu-DOT1L from MBP-tagged ENL (unknown origin) (489 to 559 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 818.08, ALogP 3.42, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIKey: LJJRENIONCCAPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 85.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.46, ALogP 4.95, HBA 7, HBD 1, PSA 94.65, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)S2)cc1
InChIKey: ZSQGYEQCPHGMKH-MRCUWXFGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane carbonic anhydrase 9 by stopped-flow CO2 hydrase assay
Measurement: Ki = 321.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 569.46, ALogP 3.91, HBA 6, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: ULTZLMKTFYRMFK-WFASDCNBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) assessed as NADPH consumption using alpha-ketoglutarate as substrate by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.4, ALogP 4.15, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: MYDFMWYCZIARRD-IUFJOMBNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as induction of contraction
Measurement: EC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 1117.36
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: LXZQZRCDEXIVBU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of GST-tagged MNK1 (37 to 341 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CC1=C(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: HUTIYVVTBLDZMG-MFKUBSTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 538.67, ALogP 4.29, HBA 4, HBD 2, PSA 112.32, QED 0.42
Compound (SMILES): C=CC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of BLK (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1
InChIKey: GXIAISRUEUDWOT-BLWXERESSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells for 5 mins at -80 mV holding potential by patch clamp method
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.54, ALogP 3.09, HBA 8, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of activated protein C (unknown origin) using chromogenic L-pyroGlu-L-Pro-L-Arg-p-nitroaniline as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3ccoc3)c12
InChIKey: HABBSNHUZCEWPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 360.37, ALogP 4.65, HBA 6, HBD 1, PSA 89.97, QED 0.5
Compound (SMILES): O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIKey: CQKNIDGIDMCYLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Luciferase Assay: Medium including test compound was aspirated and washed with PBS. 50 μl PBS including 1 mM Mg++ and Ca++ were then added to each well. The luciferase assay was performed using the LucLite kit according to the manufacturer's instructions (Packard Instruments). Light emission was quantified by counting on a Perkin Elmer Envision reader. To measure 3-galactosidase activity 25 μl supernatant from each transfection lysate was transferred to a new 384 microplate. Beta-galactosidase assays were performed in the microwell plates using a kit from Promega and read in a Perkin Elmer Envision reader. The beta-galactosidase data were used to normalize (transfection efficiency, cell growth etc.) the luciferase data.
Measurement: EC50 = 4.81 nM (pChEMBL 8.319999694824219)
Descriptors: MW 447.53, ALogP 5.78, HBA 4, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHXDJXMQZRAMSL-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 492.66, ALogP 5.21, HBA 7, HBD 0, PSA 54.21, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: PFSGRYSHTMXMAJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as decrease in midazolam 1-hydroxylation by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.45, ALogP 2.03, HBA 8, HBD 2, PSA 109.5, QED 0.71
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1
InChIKey: SOLDOKBPILMFGH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.36, ALogP 3.16, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)c4ccc(C(=O)NO)s4)ccc3OCC)nc12
InChIKey: KWPDGIBPYMKQRI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length human recombinant N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using cGMP as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.53, ALogP 3.09, HBA 9, HBD 3, PSA 139.2, QED 0.2
Compound (SMILES): C[C@H]1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1CC(=O)O
InChIKey: LLYFYLIOCKQYGX-KSSFIOAISA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Human CHIT1 Activity Assay: An enzymatic assay with recombinant human CHIT1 was used in order to establish inhibitory activity of the compounds (Boot et al., 2001, JBC: 276). The assay was run in the 96-well plate format, each reaction in the total volume of 100 μL. 4-methylumbelliferyl β-D-N,N′,N″-triacetylchitotriose was used as a substrate for the enzyme. Upon hydrolysis by CHIT1, the substrate releases 4-methylumbelliferyl (4MU) that, when ionized in basic pH, emits fluorescence at 460 nm.Briefly, 40 μL of a substrate was added to each well, followed by 10 μL of compound dilution and 50 μL of CHIT1 recombinant enzyme solution. The reaction was carried out in citrate buffer, pH 5.2, in the dark, at 37° C. for 60 minutes with shaking. After that time the reaction was stopped by adding 195 μL of Stop Solution (pH 10.5) to each well. The fluorescence of the reaction product was measured in Perkin Elmer Envision fluorescent plate reader at an excitation wavelength of 355 nm. The IC50 values were calculated using GraphPad Prism.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 447.97, ALogP 1.71, HBA 7, HBD 3, PSA 114.61, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GBIPYJZQBQEPRC-LUKCZKMGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells after 40 mins by gamma counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 837.94, ALogP -1.47, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(C3=NNC(c4cccc(Br)c4)C3)cc2)ccn1
InChIKey: SVZJDNDOMDBENZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 10 mins using FAM-labeled peptide and ATP by mobility shift assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 451.32, ALogP 4.43, HBA 5, HBD 2, PSA 75.61, QED 0.6
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(CN(C)Cc3ccccc3)cc2)cc1O
InChIKey: HKPNHUAZURUPMZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 390.48, ALogP 4.21, HBA 4, HBD 2, PSA 61.8, QED 0.6
Compound (SMILES): N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1
InChIKey: LSYANGLAZUZYFX-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of recombinant Cav1.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by KCl addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 425.41, ALogP 3.97, HBA 5, HBD 1, PSA 83.6, QED 0.65
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: HSUAKBVODMNSFP-UHFFFAOYSA-N
Target: Phosphotyrosine-protein phosphatase PTPB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96830
Assay: Inhibition of Mycobacterium tuberculosis H37Rv His-tagged ptpB E129A mutant expressed in Escherichia coli BL21(DE3) using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 426.26, ALogP 6.39, HBA 4, HBD 2, PSA 83.56, QED 0.4
Compound (SMILES): COc1ccc(C(=O)c2ccc3c(ccn3S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c2)cc1OC
InChIKey: YELNTYNYRTVDMR-IZZDOVSWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHKAcKAc peptide as substrate
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 506.54, ALogP 3.65, HBA 8, HBD 2, PSA 123.93, QED 0.16
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: RYABNVMEDVLJEH-BOVVMFHJSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 1958.46
Compound (SMILES): O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1
InChIKey: CYOVYGWNDHLPBF-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ENPP2 using bis-pNPP as substrate measured every 10 secs for 10 mins by spectrophotometric assay
Measurement: IC50 = 2.18 nM (pChEMBL 8.65999984741211)
Descriptors: MW 501.3, ALogP 4.66, HBA 4, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)Cc2ccc(OCc3ccc(Br)cc3)cc21
InChIKey: LZUBTFVEEDSMJZ-LGUFXXKBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected insect cell membranes using kynuramine as substrate preincubated for 30 mins followed by substrate addition measured after 15 to 20 mins by discontinuous fluorimetric method
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 546.51, ALogP 7.11, HBA 4, HBD 0, PSA 38.77, QED 0.21
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=[Se])Nc2ccc(F)cc2)c1
InChIKey: HUUXUXXAJDJHRN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 765.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 372.28
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(CC4CC(C(=O)NO)C4)ccc3OCC)nc12
InChIKey: GTSZATFSVLYIRU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6xHis/FLAG-tagged full-length recombinant human HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using fluorogenic substrate incubated for 30 mins by fluorescence based plate reader analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 439.52, ALogP 2.75, HBA 7, HBD 3, PSA 122.13, QED 0.37
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1cccc(C(=O)c2ccccc2)c1
InChIKey: MLGDEBKBOJCREB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 catalytic domain incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 408.48, ALogP 3.31, HBA 4, HBD 2, PSA 106.33, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3n2)CC1
InChIKey: LFNUJWZBIXHQJT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full-length human N-terminal His6-tagged p110gamma expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 474.55, ALogP -0.92, HBA 12, HBD 1, PSA 147.97, QED 0.49
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: JQWQITMAQMBUDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 797.96, ALogP 10.77, HBA 7, HBD 2, PSA 109.58, QED 0.1
Compound (SMILES): Cc1cc(F)ccc1N1CCN(C(=O)N[C@@H](C(=O)Nc2cc(CN(C)C)ccc2OC(F)(F)F)[C@@H](C)c2c[nH]c3ccccc23)CC1=O
InChIKey: HUSUOHXIMXAZBI-JCOAXYOVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR3 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 668.69, ALogP 5.74, HBA 5, HBD 3, PSA 110.01, QED 0.2
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: BQNNXWMZPNQJRO-VOTSOKGWSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 568.65, ALogP 6.14, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc21
InChIKey: ADKOPWFCGKLXMN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-tagged human LXRbeta assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 472.38, ALogP 3.78, HBA 4, HBD 1, PSA 60.85, QED 0.69