lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LPATWVFSBNDSHR-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta in human MDA-MB-468 cells assessed as reduction in AKT phosphorylation at residue S473 measured after 30 mins by sandwich ELISA
Measurement: IC50 = 1393 nM (pChEMBL 5.860000133514404)
Descriptors: MW 560.01, ALogP 3.44, HBA 8, HBD 2, PSA 132.28, QED 0.34
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)c(C#N)c(C3CCCCC3)c12
InChIKey: HKZRDUUGMWCFHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 256.31, ALogP 2.48, HBA 3, HBD 2, PSA 85.33, QED 0.82
Compound (SMILES): O=C(/C=C/c1cccc(Br)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: FOHHARPNBZPXNS-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cells measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 76100 nM (pChEMBL 4.119999885559082)
Descriptors: MW 364.15, ALogP 3.66, HBA 5, HBD 2, PSA 100.67, QED 0.28
Compound (SMILES): C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc(Cl)c3)(C1)C2
InChIKey: ORFXTXYARYWSKK-ZJDGCUJOSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human SW48 cells using L-tryptophan as substrate incubated for 48 hrs by fluorescent microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.85, ALogP 4.41, HBA 2, HBD 2, PSA 58.2, QED 0.8
Compound (SMILES): FC(F)(F)c1nn(-c2ccc(Cc3nc[nH]n3)cc2)cc1-c1ccc2cc[nH]c2c1
InChIKey: WRRDFCSBBDADJJ-UHFFFAOYSA-N
Target: Thyroid peroxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P07202
Assay: Inhibition of thyroid peroxidase (unknown origin)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 408.39, ALogP 4.75, HBA 4, HBD 2, PSA 75.18, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N2)NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC3=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: NRKDEONHSXODFG-RXGVUZTQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in CHO-K1 cell membranes incubated for 3 hrs by top-count beta counting
Measurement: Ki = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2915.51
Compound (SMILES): Cc1ccccc1-c1cnc2c(c1)C[C@@]1(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: XZQBGMUKLLYUDN-QJMCPCMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: ZZSAUFRSEPWFCG-DXLYGPJMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) expressed in human HEK293 cells assessed as increase in cAMP accumulation using [3H]-cAMP as substrate measured after 30mins by liquid scintillation counting method
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 672.74, ALogP 0.9, HBA 8, HBD 9, PSA 260.69, QED 0.06
Compound (SMILES): Cc1[nH]nc2[nH]c(=O)cc([C@H]3CC[C@H](NC(=O)C4CC4)CC3)c12
InChIKey: NHAKKWRQOVNJQT-UMSPYCQHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of N-terminal His-tagged human JAK3 catalytic domain incubated for 20 mins in presence of TK substrate-biotin by TR-FRET assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 314.39, ALogP 2.11, HBA 3, HBD 3, PSA 90.64, QED 0.81
Compound (SMILES): CCCCCC(C)(O)/C=C/c1c(Cl)cc(Cl)c(=O)n1CCc1ccc(C(=O)O)cc1
InChIKey: IRRGZUIOYWRHGI-JLHYYAGUSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293 cells by calcium-5 dye based FLIPR assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.38, ALogP 5.44, HBA 4, HBD 2, PSA 79.53, QED 0.47
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc2sc(N)nc2cc1-3
InChIKey: KNULBJKHCVLGJQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-Methylspiperone from dopamine D3 receptor (unknown origin) incubated for 90 mins by microbeta counting method
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.48, ALogP 4.41, HBA 4, HBD 1, PSA 42.15, QED 0.75
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc[nH]2)[C@@H](O)[C@H]1O
InChIKey: NWBMEZSCKMLUTH-IDTAVKCVSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of His-tagged recombinant human RSK2 expressed in baculovirus expression system after 1 hr by by Z'-LYTE assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.33, ALogP -0.79, HBA 10, HBD 4, PSA 161.4, QED 0.44
Compound (SMILES): Cc1c(C(F)(F)F)oc2ncnc(SCC(=O)N3CC(=O)N(C)C3)c12
InChIKey: RBXPIXMLWSPGAV-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 374.34, ALogP 1.9, HBA 6, HBD 0, PSA 79.54, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N[C@H]3CCN(S(=O)(=O)N4CCOCC4)C[C@@H]3C(=O)NCCN(C)C)cc2c1
InChIKey: GSRQTBSDTOMLIO-FPOVZHCZSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human GHSR expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 90 mins in presence of LiCl by HTRF assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 520.66, ALogP 0.15, HBA 6, HBD 3, PSA 127.08, QED 0.45
Compound (SMILES): CCCCc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc(-n2cnc(C)c2)c1
InChIKey: WLUSXUZDBARSRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human N-terminal His-tagged Abl (2 to 1130 residues) expressed in baculovirus expression system using FAM-labelled P2 peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 516.65, ALogP 7.28, HBA 6, HBD 2, PSA 84.73, QED 0.21
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1
InChIKey: DQBMQNOYKVMSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 511.59, ALogP 4.3, HBA 10, HBD 2, PSA 136.31, QED 0.18
Compound (SMILES): CNC(=O)c1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
InChIKey: KBKUHJQFQAKPRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human PI3K p110beta by HTRF assay
Measurement: IC50 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.38, ALogP 1.59, HBA 8, HBD 2, PSA 110.67, QED 0.66
Compound (SMILES): CC1(C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O.O=C(O)C(F)(F)F
InChIKey: GZMWXQDVLLWRPN-VNMUXGFYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of fibronectin binding to recombinant human integrin alpha5 (Phe42 to Tyr995 residues) beta1 (Gln21 to Asp728 residues) expressed in CHO cells by ELISA based solid phase binding assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 560.61, ALogP -2.55, HBA 7, HBD 9, PSA 244.7, QED 0.09
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2F)cc(OC)c1OC
InChIKey: NYYYLFUSXWJOML-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 423.49, ALogP 3.99, HBA 6, HBD 1, PSA 55.85, QED 0.65
Compound (SMILES): COc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
InChIKey: BBDLGEJJPNXUSB-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 701 nM (pChEMBL 6.150000095367432)
Descriptors: MW 425.92, ALogP 3.77, HBA 8, HBD 2, PSA 78.44, QED 0.62
Compound (SMILES): OC1CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIKey: PRFXFFBSCJDVDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 397.44, ALogP 3.2, HBA 7, HBD 3, PSA 94.37, QED 0.43
Compound (SMILES): Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)CC(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1
InChIKey: LNCCPNVKXMXVRD-BRLBNAAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 440.52, ALogP 5.22, HBA 5, HBD 0, PSA 79.53, QED 0.55
Compound (SMILES): O=C(Nc1ccc(F)cc1-c1ccc(Br)cc1)OCC1CCNCC1
InChIKey: KKGVQDYTWPYXJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 407.28, ALogP 4.8, HBA 3, HBD 2, PSA 50.36, QED 0.77
Compound (SMILES): CCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2c1cnn2CCO
InChIKey: INOXANPEYZURJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2R expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels after 30 mins by chemiluminescent detection based cAMP Hunter assay
Measurement: EC50 = 628.2 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.53, ALogP 2.39, HBA 7, HBD 3, PSA 109.38, QED 0.63
Compound (SMILES): c1cn2cc(-c3cnc4c(n3)NCCO4)nc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)c2n1
InChIKey: UMRZARFXLLZDPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 485.55, ALogP 2.25, HBA 11, HBD 2, PSA 104.97, QED 0.44
Compound (SMILES): CC1Cc2cccc3c2N1CCNC3
InChIKey: MTUQMRYBVFKQLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at 5HT2A receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.27, ALogP 1.54, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: NBQHPIKFURQSJX-WAQYZQTGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 583.69, ALogP 6.03, HBA 4, HBD 5, PSA 129.33, QED 0.1
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: JNDGZJLJIXVGLF-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 570.73, ALogP 6.81, HBA 5, HBD 1, PSA 54.82, QED 0.24
Compound (SMILES): Cc1cnc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)nc1
InChIKey: YJCGQLIAXXQEBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 510.58, ALogP 4.23, HBA 9, HBD 2, PSA 126.83, QED 0.19
Compound (SMILES): Cc1cccc(-c2cnc3c(c2)C[C@@]2(OCCCc4ccccc4)[C@H]4Cc5ccc(O)c6c5[C@@]2(CCN4CC2CC2)[C@H]3O6)c1
InChIKey: MHDRQXQQWMEREP-QJMCPCMJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 584.76, ALogP 7.12, HBA 5, HBD 1, PSA 54.82, QED 0.22
Compound (SMILES): CCCCCCN(CCCCCC)CCC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccccc1
InChIKey: CCACHCVWBHKPGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 3455.4 nM (pChEMBL 5.460000038146973)
Descriptors: MW 529.79, ALogP 5.76, HBA 4, HBD 1, PSA 83.71, QED 0.23
Compound (SMILES): N#CCCN(CCc1ccccc1)CC(=O)N(CC#N)CCc1ccc(S(N)(=O)=O)cc1
InChIKey: KECAIXMRWZWYDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki = 726.6 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.57, ALogP 1.69, HBA 6, HBD 1, PSA 131.29, QED 0.49
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC
InChIKey: CNEAZWBYXISKKK-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.56, ALogP 5.56, HBA 5, HBD 0, PSA 43.82, QED 0.51
Compound (SMILES): Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1
InChIKey: AFOVOYRODSYDMK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63707
Assay: Inhibition of C-terminal His6-tagged rat DHODH expressed in Escherichia coli BL21(DE3) cells using L-DHO as substrate by DCIP dye based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.32, ALogP 3.22, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC(=O)[C@@H]1C3
InChIKey: VUVJUQNDSAIPOG-JBACZVJFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitoxantrone IC50 at 1 uM after 72 hrs by MTT assay (Rvb = 73.62 +/- 7.20 uM)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 469.58, ALogP 3.49, HBA 5, HBD 2, PSA 100.73, QED 0.63
Compound (SMILES): CCNC(=O)c1cc(C(=O)NC)c(=O)n(Cc2ccccc2)c1
InChIKey: XFWIXXZNFMSKTP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD1 domain (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.36, ALogP 1.01, HBA 4, HBD 2, PSA 80.2, QED 0.86
Compound (SMILES): C[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C
InChIKey: ZXXHAWWIMOPNIX-XJKCOSOUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Biochemical Assay: This assay was developed and further optimized from a kit produced by Upstate (Millipore catalog #33-047) (Millipore Sigma, Billerica Mass., USA) and has been configured for high throughput screening (HTS) and structure-activity relationship (SAR) screening. Briefly, this procedure exploits the exquisite specificity and high affinity binding of enzyme reaction substrate phosphatidyl(3,4,5)triphosphate (PIP3) to the GRP1 pleckstrin homology (PH) domain to generate the signal. In the absence of PIP3, an HTRF (Homogeneous Time-Resolved Fluorescence energy transfer) complex is formed consisting of europium (u)-labeled anti-GST, GST tagged GRP1-PH domain, biotin-PIP3 (biotinylated-PIP3) and streptavidin conjugated APC (Allophycocyanin). The native PIP3 produced by PI3-Kinase activity disrupts in a competitive manner the biotin-PIP3 from the pleckstrin homology (PH) domain, resulting in the loss of energy transfer (HTRF complex) and a decrease in the signal. The format of this assay is the same for all 4 isoforms of PI3K; the differences lie in the concentration of enzyme used to achieve robust assay window. The alpha, beta, and delta assays are run at 0.5, 1, and 0.3 nM enzymes and the gamma assay is run at 5 nM enzyme. The ATP concentration is 100 uM in the alpha, beta, and delta assays and 50 uM adenosine triphosphate (ATP) in the gamma assay. All reactions are run at 5 uM PIP2.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 365.44, ALogP 1.44, HBA 7, HBD 0, PSA 90.94, QED 0.82
Compound (SMILES): COc1ccc(CC2(CCCCCCC(F)CF)C(=O)NC(=O)NC2=O)cc1
InChIKey: ZJVORNZEDYXDGJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human active MMP9 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured for 10 mins by fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 396.43, ALogP 3.24, HBA 4, HBD 2, PSA 84.5, QED 0.44
Compound (SMILES): C[N+](C)(C)C[C@@H]1COC[C@@H](c2ccc(-c3ccccc3)cc2)O1.[I-]
InChIKey: MUQJZAPXKBFEGH-FDOHDBATSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CCC(=O)CCCCCC(Oc1ccc2ccccc2c1)c1ncc(Cc2ccncc2)[nH]1
InChIKey: XCFMNCOBLCFTKZ-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: Inhibition of Trypanosoma cruzi CYP51
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.58, ALogP 6.6, HBA 4, HBD 1, PSA 67.87, QED 0.25
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C)n(-c3cccc(NC(=O)CCCCCCC(=O)NO)c3)c2C)c(=O)[nH]1
InChIKey: HQAHZUWVVKNTRB-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human recombinant HDAC5 using AMC-K(TFA)GL as substrate by fluorescence based assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 535.65, ALogP 4.11, HBA 6, HBD 5, PSA 145.32, QED 0.13
Compound (SMILES): CCn1c(-c2ccc(Br)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SHHNQVOPQPBWRC-LVZFUZTISA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 3391 nM (pChEMBL 5.46999979019165)
Descriptors: MW 438.37, ALogP 3.88, HBA 5, HBD 1, PSA 77.45, QED 0.67
Compound (SMILES): CC1(C)CCCC2=C1C[C@@H](C(=O)O)[C@H](c1ccccc1)C2
InChIKey: DGZJSAYDKDDZNL-JKSUJKDBSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 284.4, ALogP 4.77, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)[C@@H](NC(=O)Cc2ccc(-c3ccccc3)cc2)c2ccc(OCc3c(Cl)cccc3Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIKey: VQPWTWAHHMNJBR-XLQCLRHOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 666.61, ALogP 7.26, HBA 4, HBD 5, PSA 129.33, QED 0.07
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)n3C)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: SXICYQPEXXYOMZ-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as reduction in IL-17a production
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 691.53, ALogP 5.24, HBA 9, HBD 2, PSA 130.31, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(Nc3ccnc(SCC(=O)c4ccc(F)cc4)n3)cc2)no1
InChIKey: PGDLAIFDDVHUEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 92120 nM (pChEMBL 4.039999961853027)
Descriptors: MW 499.55, ALogP 4.43, HBA 9, HBD 2, PSA 127.08, QED 0.2
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CC5(COC5)C4)cc3)c2n1
InChIKey: IUESGRQIZDYJES-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1 mAb-induced basophil activation by measuring decrease in CD63 surface expression incubated for 60 mins followed by anti-FCepsilonR1 mAb stimulation for 20 mins by flow cytometry analysis
Measurement: EC50 = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 423.48, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.46
Compound (SMILES): Br.CC(=N)Nc1ccc(C(=O)Nc2ccc(F)cc2)cc1
InChIKey: ZXZVTIFAVGSIRR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS using L-argininge as substrate preincubated for 15 mins followed by NADPH addition and measured after 20 mins by OPA/NAC reagent based HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.3, ALogP 3.49, HBA 2, HBD 3, PSA 64.98, QED 0.59
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(OCCCc5ccc(F)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CRVXLQKAPLCTCE-RJKGWOMYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 588.72, ALogP 6.95, HBA 5, HBD 1, PSA 54.82, QED 0.23
Compound (SMILES): CNC(=O)c1cccn(Cc2ccccc2)c1=O
InChIKey: FPNFBPWMDHIOEK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 242.28, ALogP 1.26, HBA 3, HBD 1, PSA 51.1, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc1
InChIKey: ZTLZATIRMPQDDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.88, ALogP 1.59, HBA 4, HBD 1, PSA 100.78, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3Cc4ccc(O)cc4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12
InChIKey: WRSQALMYGAXWHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in presence of NADPH by fluorescence assay
Measurement: IC50 = 4610 nM (pChEMBL 5.340000152587891)
Descriptors: MW 534.02, ALogP 5.56, HBA 6, HBD 2, PSA 82.76, QED 0.3
Compound (SMILES): O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2c(F)cccn12
InChIKey: FGEAKGKYBVSAPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HT2A receptor (unknown origin) by HTRF cAMP assay
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 426.52, ALogP 2.85, HBA 8, HBD 0, PSA 58.67, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)Nc1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIKey: IPMKACLQKVBVRU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues) expressed in Escherichia coli cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 420.31, ALogP 5.56, HBA 2, HBD 2, PSA 57.78, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JOYSLHNWDIQPJZ-VMPITWQZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 299.33, ALogP 1.39, HBA 6, HBD 4, PSA 127.15, QED 0.38
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1C1CCCCCC1
InChIKey: WDBVNQIUPILMLV-QFIPXVFZSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 525.69, ALogP 6.4, HBA 6, HBD 2, PSA 102.68, QED 0.33
Compound (SMILES): COC1CCN(Cc2c(C)cc(C)c3[nH]ccc23)C(c2ccccc2)C1
InChIKey: YMPJBKLLEMBQMA-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Human Complement Factor B TR-FRET Assay: CVF-Bb complex prepared from purified cobra venom factor (1 uM), recombinant human complement factor B (expressed in drosophila cells and purified using standard methods) and human complement factor D (expressed in E. Coli, refolded and purified using standard methods). CVF-Bb complex at 3 nM concentration was incubated with test compound at various concentrations for 1 hour at room temperature in PBS pH 7.4 containing 10 mM MgCl2 and 0.05% (w/v) CHAPS. Human complement C3 substrate purified from plasma was added to a final concentration of 1 uM. After 1 hour incubation at room temperature, the enzyme reaction was stopped by addition of a cocktail of concentrated pan-protease inhibitors. The product of the reaction, C3a, was quantified by means of an enzyme-linked-immunosorbent assay. IC50 values were calculated from percentage of inhibition of CVF-Bb activity as a function of test compound concentration.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 348.49, ALogP 5.14, HBA 2, HBD 1, PSA 28.26, QED 0.71
Compound (SMILES): CCn1c(-c2ccc(C#N)cc2)cs/c1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: JRBLMJFHEDGSCP-DYTRJAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4333.3 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.49, ALogP 2.99, HBA 6, HBD 1, PSA 101.24, QED 0.75
Compound (SMILES): COc1cccc(Nc2ccccc2C(=O)O)c1-c1ccccc1
InChIKey: UEWOSCXBXTWSBU-UHFFFAOYSA-N
Target: Fatty acid-binding protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01469
Assay: Displacement of 1,8-ANS from recombinant human 6His-tagged FABP5 expressed in Escherichia coli BL21 DE3 incubated for 15 mins followed by 1,8-ANS addition and measured after 3 mins by fluorescence based assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 319.36, ALogP 4.8, HBA 3, HBD 2, PSA 58.56, QED 0.71
Compound (SMILES): O=C(O)C(=O)Nc1ccc(CCc2ccccc2)cc1
InChIKey: ZFWJZSVWDAXDPZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) expressed in Escherichia coli BL21 using p-nitrophenyl phosphate as substrate measured after 30 mins by UV-vis spectrophotometric method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 269.3, ALogP 2.49, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(CCc1ccc(Cl)c(Cl)c1)C(=O)NCCc1ccccc1
InChIKey: YCTWVOJHPYUVON-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.25, ALogP 3.85, HBA 2, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2cccnc2)ncc1Cl
InChIKey: ZXKIYROXQGLAMR-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 311.78, ALogP 4.32, HBA 5, HBD 2, PSA 62.73, QED 0.75
Compound (SMILES): CCN(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(=O)NO)cc1
InChIKey: BNRIUARBTBAOTK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of N-terminal His-tagged full length human HDAC8 expressed in baculovirus expression system using FAM-RHKK(TF-Ac)-NH2 substrate incubated for 3 hrs by EMSA method
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 352.31, ALogP 3.49, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): Nc1cccc(C(O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: JBXSUIUQLMJZMJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 464.3 nM (pChEMBL 6.329999923706055)
Descriptors: MW 354.43, ALogP 2.66, HBA 4, HBD 3, PSA 106.41, QED 0.63
Compound (SMILES): C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccccc4)c3CC[C@H]12
InChIKey: GVMJDLKGZYANBE-LNHOJHAFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: RORgamma Assay: The RORγ assay system was purchased from Indigo Biosciences. This nuclear receptor assay utilizes a human cell line that has been engineered to express a hybrid form of the Human RAR-related Orphan Receptor Gamma (RORγ) at high levels. The N-terminal DNA binding domain (DBD) of the native RORγ receptor was substituted with the yeast GAL4-DBD to generate the GAL4-RORγ hybrid nuclear receptor. The reporter cell line is transfected with a plasmid that encodes the beetle luciferase gene under the control of the GAL4 upstream activating sequence (UAS). GAL4 binds to the UAS and increases transcription of downstream target genes. The GAL4-RORγ hybrid is constitutively active; therefore, the principle application of this reporter assay system is to screen test compounds to quantify inverse-agonist activities against human RORγ. To assess the RORγ inverse-agonist activity of the test compounds, reporter cells were plated in white 96-well plates in triplicate and were treated with DMSO (vehicle) or test compound (concentration ranges of 0.4-200 nM or 2-1000 nM) at 37° C. with 5% CO2 in a humidified atmosphere for 23 hours. After this incubation, luciferin was added to the wells and luciferase activity was determined by measuring the luminescence signal using a BMG Pherastar microplate reader. Viability was determined using the Live Cell Multiplex Assay (Indigo Biosciences). Values from test compound samples were normalized to those from DMSO-treated samples. Data were analyzed using GraphPad Prism version 6.00 for Windows (GraphPad Software, La Jolla Calif. USA). A non-linear regression analysis with log (inhibitor) vs. normalized response using a variable slope was applied to fit the data and determine the IC50 values for inhibition of RORγ and cell viability.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 406.49, ALogP 4.69, HBA 5, HBD 0, PSA 79.53, QED 0.62
Compound (SMILES): CON(C)C(=O)[C@H]1CC2=C(CCCC2(C)C)C[C@@H]1c1ccccc1
InChIKey: OYAZTYLQOQBWQM-MSOLQXFVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl2 (unknown origin)/Bim interaction preincubated for 5 mins followed by fluorescein-labeled peptide addition and measured after 10 mins by fluorescein-labeled peptide displacement based fluorescence polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 327.47, ALogP 4.71, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1
InChIKey: BTYCWDQBPUJMJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 30.63 nM (pChEMBL 7.510000228881836)
Descriptors: MW 288.37, ALogP 2.21, HBA 3, HBD 2, PSA 50.36, QED 0.51
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2C3CCC2CC3)c(Cl)c1Cl)C(F)(F)F
InChIKey: ULGQKJZFNOWUAH-HIFPTAJRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 643.54, ALogP 4.61, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): Cn1cc(-c2ccc3c(C(=O)[C@H](NCCc4ccc(C#N)cc4)c4ccccc4)c[nH]c3c2)cn1
InChIKey: ZEMJUJNMCGYHGO-MUUNZHRXSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to recombinant full length CBP (unknown origin) incubated for 30 mins followed by H3(1 to 21) addition and measured after 1 hr by scintillation proximity assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 459.55, ALogP 5.2, HBA 5, HBD 2, PSA 86.5, QED 0.31
Compound (SMILES): COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2OC)cc(OC)c1OC
InChIKey: JUUJZKITOSRZND-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Competitive displacement of PBI-6908 from nanoluciferase-fused ALK2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 435.52, ALogP 3.86, HBA 7, HBD 1, PSA 65.08, QED 0.6
Compound (SMILES): O=C(NCCc1ccccc1)C(O)CCc1ccc(Cl)cc1
InChIKey: AWQGJEVAGAQGEL-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.82, ALogP 2.99, HBA 2, HBD 2, PSA 49.33, QED 0.82
Compound (SMILES): C#CCNc1c2c(nc3ccccc13)CCCC2
InChIKey: IPSUZAWLWZPFLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine chloride as substrate peincubated for 15 mins followed by substrate addition measured at 1 min interval by Ellman's method
Measurement: IC50 = 50.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 236.32, ALogP 3.16, HBA 2, HBD 1, PSA 24.92, QED 0.81
Compound (SMILES): C[C@@H](NC(=O)c1nc(-c2cc(Cl)ccn2)nc(O)c1O)C1CCCCC1
InChIKey: TUYZTCVXZJVQSJ-SNVBAGLBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human microsomal CYP2D6 expressed in baculovirus infected insect cells using luciferin-ME as substrate preincubated with enzyme/substrate mixture for 30 mins followed by further incubation with NADPH for 30 mins by CYP450 luciferase Glo assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.84, ALogP 3.3, HBA 6, HBD 3, PSA 108.23, QED 0.76
Compound (SMILES): Cc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cn2)ncc1Cl
InChIKey: PQTGAAIDDFNDPD-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA2 expressed in baculovirus infected Sf9 insect cells using histone H1 as substrate measured after 10 mins by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.88, ALogP 4.16, HBA 7, HBD 2, PSA 75.2, QED 0.67
Compound (SMILES): Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIKey: OJKONCJPCULNOW-DYVFJYSZSA-N
Target: Sodium channel protein type 5 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.94, ALogP 3.91, HBA 7, HBD 1, PSA 99, QED 0.59
Compound (SMILES): Cn1nccc1[C@H]1CCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F
InChIKey: PGAPJRVJNZPHAS-ABAIWWIYSA-N
Target: Sodium channel protein type 9 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks high-throughput electrophysiology method
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 440.5, ALogP 3.67, HBA 7, HBD 1, PSA 86.11, QED 0.63
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)Nc4ccc(S(N)(=O)=O)cc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: NKKWRWVCPQIRKR-GVDBMIGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 93.1 nM (pChEMBL 7.03000020980835)
Descriptors: MW 520.53, ALogP -1.07, HBA 11, HBD 5, PSA 216.32, QED 0.26
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: TYUDOPVEMCACJG-LBBUGJAGSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 967.15, ALogP -2.87, HBA 12, HBD 18, PSA 443.85, QED 0.02
Compound (SMILES): CCOC(=O)C(F)(F)C(O)CCc1ccccc1
InChIKey: UDJGURMROHPTIB-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 258.26, ALogP 2.18, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): C[C@@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl
InChIKey: UTZQQYRSTGZNIH-OLZOCXBDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORgammat LBD by M1H cell based assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 645.55, ALogP 4.86, HBA 7, HBD 3, PSA 128.7, QED 0.38
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: WICPQPFMJZZNCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human A2B receptor expressed in CHO cells assessed as reduction in cAMP production
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 556.67, ALogP 2.02, HBA 11, HBD 4, PSA 182.36, QED 0.24
Compound (SMILES): CCN(CCc1ccccc1)C(=O)C(=O)CCc1ccc(Cl)cc1
InChIKey: NRRPTUSBUXMISU-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL19
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT4 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.85, ALogP 3.93, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): CCOc1cc(Cl)c(C(=O)Nc2nc3ccc(S(=O)(=O)CCCN4CCN(C)CC4)cc3s2)cc1N1CCOCC1
InChIKey: BOLHPHFIRKJXMT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor
Measurement: EC50 > 6300 nM (pChEMBL 5.201000213623047)
Descriptors: MW 622.21, ALogP 3.85, HBA 10, HBD 1, PSA 104.31, QED 0.36
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)NCc1ccc(NC(=N)N)nc1)c1ccc(OCc2ccccc2)cc1.O=C(O)C(F)(F)F
InChIKey: BRSZXJLRINXERP-SNYZSRNZSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease transfected in human HeLa cells measured after 24 hrs by Renilla-luciferase reporter gene assay
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 502.62, ALogP 4.02, HBA 5, HBD 5, PSA 142.22, QED 0.14
Compound (SMILES): CCOc1ccc(-c2nnc([C@H]3C[C@H](NC(=O)c4ccccn4)C3)n2-c2ccccc2F)nc1
InChIKey: ZBRBBDJXHBEGHX-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of ARTD1 (unknown origin) measured after 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.5, ALogP 3.94, HBA 7, HBD 1, PSA 94.82, QED 0.45
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCCl)c(=O)c2cc1F
InChIKey: WTSYRNAZXPASJF-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Binding affinity to wild-type His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by isothermal calorimetric titration assay
Measurement: Kd = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 499.07, ALogP 6.21, HBA 5, HBD 1, PSA 50.16, QED 0.24
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)cc1C(F)(F)F
InChIKey: SCNMJGFMXAIFOK-QGZVFWFLSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full-length His-tagged CDK9/Cyclin T1 expressed in baculovirus infection system using Cdk7/9tide as substrate measured after 1 hr in presence of Alexa Fluor 647 ADP Tracer-based Adapta assay
Measurement: IC50 = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 593.7, ALogP 6.58, HBA 8, HBD 2, PSA 100.36, QED 0.22
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@H](c2ccc(Sc3ccccc3)cc2)CO1.[I-]
InChIKey: AQJOCKZWSDAGCY-XLCHORMMSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M3 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 0, PSA 18.46, QED 0.76