lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](CCCCNC(=O)c1ncccc1O)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1cncs1
InChIKey: RHDGWSUWHOVZFS-NRFANRHFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC3 expressed in HEK293F cells in using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 526.62, ALogP 4.86, HBA 7, HBD 4, PSA 132.89, QED 0.19
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)cccc5[nH]4)n[nH]c3cn2)c1)C1CC1
InChIKey: GRPDLVKYVOOZOC-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.52, ALogP 5.58, HBA 5, HBD 3, PSA 112.24, QED 0.3
Compound (SMILES): Cc1cc(-c2ccc3nc(N)c(-c4cnn(C)c4)n3n2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BWDHIBNDWRLHPL-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant N-terminal GST-tagged full-length human PI3K p110delta/p85alpha co- expressed in Sf9 insect cells using phosphatidylinositol 4,5-bisphosphate as substrate preincubated for 60 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP-Glo lipid kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.51, ALogP 3.44, HBA 7, HBD 1, PSA 94.34, QED 0.54
Compound (SMILES): O=C(N/N=C(\CS(=O)(=O)c1ccccc1)c1cc2cc(Br)ccc2oc1=O)c1ccccc1
InChIKey: CJCXHHZSVWOQOR-YYADALCUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8860 nM (pChEMBL 5.050000190734863)
Descriptors: MW 525.38, ALogP 4.16, HBA 6, HBD 1, PSA 105.81, QED 0.23
Compound (SMILES): Cl.Cl.Fc1ccc(-c2cc(-c3cnc4cc(O[C@H]5CCNC5)c(-c5ccc(F)c(F)c5)cc4c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: VUTWFLJLRXLDDV-QLBXQKMFSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between beta-catenin (unknown origin)/BCL9 in human SW480 cells transfected with beta-catenin assessed as reduction in Wnt/beta-catenin transactivation incubated for 24 hrs by Wnt-responsive TOP-Flash luciferase reporter assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 581.64, ALogP 7.13, HBA 5, HBD 2, PSA 55.41, QED 0.21
Compound (SMILES): Cc1cccnc1CNC(=O)c1cnc(-c2ccco2)nc1N
InChIKey: KUZLOICQIHXRSW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of FRET-labelled CA200645 binding to human adenosine A1 receptor expressed in CHO cells incubated for 2 hr by TR-FRET assay
Measurement: Ki = 1721 nM (pChEMBL 5.760000228881836)
Descriptors: MW 309.33, ALogP 1.95, HBA 6, HBD 2, PSA 106.93, QED 0.76
Compound (SMILES): CC(C)Nc1cc(Nc2ccc(C#N)cc2)nc(-c2ccccc2)n1
InChIKey: RNBXLCRABMMMPB-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of ABCC1 (unknown origin) expressed in human NCI-H69AR cells assessed as reduction in calcein AM efflux preincubated for 30 mins followed by calcein AM addition and measured at 60 secs interval for 1 hr by fluorescence assay
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.41, ALogP 4.58, HBA 5, HBD 2, PSA 73.63, QED 0.72
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)Nc2ccc(C(C)C)cc2)CC1.Cl
InChIKey: UFEGMWGSMAMFRV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 409.57, ALogP 4.75, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5F)ccc34)CC2)cc1
InChIKey: ORFHYPCDOXZXSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 474.53, ALogP 4.84, HBA 6, HBD 0, PSA 55.15, QED 0.36
Compound (SMILES): Nc1ccc(CNC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIKey: MDBAPBRRSTWBIZ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Agonist activity at alphaVbeta5 in human MCF7 cells assessed as increase in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.36, ALogP 0.06, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(CN7CCCCC7)c6)nc45)cc23)c1
InChIKey: MMWOKTUHFMSHRQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 610.72, ALogP 5.4, HBA 7, HBD 3, PSA 132.55, QED 0.21
Compound (SMILES): CC(=O)Nc1ccc2sc(C(=O)NCc3cccc(NC(=O)c4cccs4)c3)c(OCc3ccccc3)c2c1
InChIKey: OKMKDGBCEYZDJY-UHFFFAOYSA-N
Target: Sentrin-specific protease 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96HI0
Assay: Inhibition of recombinant human SNEP5 (567 to 755 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 555.68, ALogP 6.68, HBA 6, HBD 3, PSA 96.53, QED 0.19
Compound (SMILES): CNC1CN(c2nc3ncc(Cl)cc3n3cnnc23)C1
InChIKey: WIWASHXVJIOYQI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 289.73, ALogP 0.73, HBA 7, HBD 1, PSA 71.24, QED 0.75
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(COc3c(F)cccc3C(F)(F)F)C2)n1
InChIKey: CPHYUZABRDJEDG-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Displacement of FITC-diclofenac from human plasma derived TTR measured after overnight incubation by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 399.34, ALogP 3.55, HBA 5, HBD 1, PSA 75.55, QED 0.78
Compound (SMILES): O=C(Nc1ccc(N2CC(CO)(CO)C2)nc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: VTDUMLRNYRIGDR-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 527.63, ALogP 3.05, HBA 8, HBD 4, PSA 130.5, QED 0.28
Compound (SMILES): CC(C)(O)CN1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIKey: NETWYXYMXZLUOG-QSGNWFJVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Inverse agonist activity at PXR (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 700.62, ALogP 5.04, HBA 5, HBD 1, PSA 94.99, QED 0.34
Compound (SMILES): O=C(CCCCCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12)NO
InChIKey: CHVSPTQYXKYRRH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human full length C-terminal His-tagged HDAC8 expressed in sf9 insect cells using Boc-Lys(TFA)-AM as substrate incubated for 60 mins by fluorescence assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 380.45, ALogP 4.01, HBA 4, HBD 4, PSA 107.11, QED 0.26
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3ccccc3)c(=O)n12
InChIKey: PIVREMBQLLCOLN-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 396.45, ALogP 4.11, HBA 6, HBD 2, PSA 87.97, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)CCc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: GWAFJPWGEIHPIE-CZIWCDLHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by QPatch HTX automated patch clamp system
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 380.88, ALogP 4.52, HBA 5, HBD 0, PSA 52.83, QED 0.67
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1cccs1
InChIKey: XUIAIACHIPOOHR-BJMVGYQFSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Inhibition of GPR52 (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 242.34, ALogP 4.12, HBA 2, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CN(CCO)C4)c3)n2)cn1
InChIKey: CGXWSPOCMLYPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using FITC-KGGEEEEYFELVKK as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 403.45, ALogP 0.91, HBA 10, HBD 1, PSA 113.09, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1C=C(OC(=O)c2cccc(F)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MCCKKVABVJYSRU-IETWLXPPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 510.51, ALogP 4.7, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncc(F)cc12
InChIKey: LLSJRAHSGMMPEM-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 340.41, ALogP 2.89, HBA 5, HBD 3, PSA 78.52, QED 0.68
Compound (SMILES): CN1CC[C@@H](c2c(OP(=O)(O)O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO
InChIKey: WLTRIWCDHOZNRP-OCCSQVGLSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of N-terminal His6-tagged thrombin cleavage site-fused human CDK4 (S4 to E303 residues)/cyclin D1 (Q4 to I295 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 549.82, ALogP 4.09, HBA 7, HBD 4, PSA 140.67, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccccc2Br)c2nonc12
InChIKey: IYCSWJNQVBZLCA-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hrs by UV-vis spectrophotometric analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.14, ALogP 3.14, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1)OC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: ISMYNYFEVMBAEI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 64.5 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.44, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): COc1ccc(C(=O)Nc2c[nH]nc2-c2nc(-c3ccc(CN4CCOCC4)cc3)c[nH]2)cc1
InChIKey: TVOOLZURINZODH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A (unknown origin) incubated for 40 mins in presence of ATP by Kinase-glo luminescence assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 458.52, ALogP 3.56, HBA 6, HBD 3, PSA 108.16, QED 0.39
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COCC)OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: GBVRPEHKCBAZPS-ZZKNSMQJSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 551.66, ALogP 5.52, HBA 8, HBD 3, PSA 154.61, QED 0.05
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2cnccn2)c1OC
InChIKey: DUMJYMDYNVMOFO-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 419.45, ALogP 2.39, HBA 8, HBD 3, PSA 131.02, QED 0.53
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(C(C)C)cc4)cc23)c1F
InChIKey: SWPSTOAQVCWZJW-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 498.56, ALogP 5.41, HBA 5, HBD 2, PSA 104.81, QED 0.32
Compound (SMILES): NC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: XPVOBCNBQALCIM-IRYVQKNVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 324.73, ALogP -1.17, HBA 8, HBD 4, PSA 153.17, QED 0.51
Compound (SMILES): CC1(C)CCNC[C@@H]1Nc1ncc(C(F)(F)F)c(-c2c[nH]c3ccccc23)n1
InChIKey: XCVZXRKYNHMCMU-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 389.43, ALogP 4.44, HBA 4, HBD 3, PSA 65.63, QED 0.62
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccc(C)cc12
InChIKey: WKOBYQUPHFBDOX-HNNXBMFYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.46, ALogP 3.66, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCN(CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)Cc3ccccc3OC)cc2O)cc1)Cc1ccccc1OC
InChIKey: XPYFRMBBCHEZMZ-DARPEHSRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 710.91, ALogP 8.37, HBA 9, HBD 2, PSA 100.93, QED 0.04
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NCc4ccc(C(=O)NO)cc4)cc3C2)c(O)cc1O
InChIKey: KIVKMXGBUKTUTP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using RHK-K(Ac)-AMC as substrate by fluorescence based assay
Measurement: IC50 = 9851 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.52, ALogP 4.11, HBA 6, HBD 5, PSA 122.13, QED 0.28
Compound (SMILES): C[C@H](c1cc(F)ccc1F)N(C)c1ccn2ncc(NC(=O)N3CCN(C)CC3)c2n1
InChIKey: AKMHYAGNOVKYER-CQSZACIVSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of Trk-A (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.48, ALogP 2.98, HBA 6, HBD 1, PSA 69.01, QED 0.69
Compound (SMILES): C[C@]12CC[C@]3(C#N)c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YKWOYKOKUVEVOU-VMXHOPILSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at full length human ERalpha receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 297.4, ALogP 3.29, HBA 3, HBD 2, PSA 64.25, QED 0.77
Compound (SMILES): CNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1
InChIKey: HNBPLGZOUSBZKX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET expressed in HEK293 cells assessed as reduction in ASP+ uptake incubated for 20 mins before ASP+ addition and measured after 90 mins by scintillation counting method
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.57, ALogP 4.57, HBA 5, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Fc1cc(F)cc(COc2ccc3[nH]nc(/C=C/c4ccccn4)c3c2)c1
InChIKey: OIBHJHBQKAMDOY-GQCTYLIASA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 363.37, ALogP 4.99, HBA 3, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): CCCS(=O)(=O)Nc1cc(OC)cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)c1
InChIKey: AWYCHWICAWWJPC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK293 cells coexpressing NFkappaB-SEAP reporter measured after 7 to 9 hrs by HEKBIue reporter assay
Measurement: IC50 = 2669 nM (pChEMBL 5.570000171661377)
Descriptors: MW 480.63, ALogP 4.29, HBA 6, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): COc1cccc2nc(Nc3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)ccc12
InChIKey: ZOFPYTOXNJKYQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 505.42, ALogP 7.28, HBA 4, HBD 2, PSA 63.25, QED 0.28
Compound (SMILES): COc1ccc(-n2cc(C(=O)NCC(C)(C)N3CCOCC3)c(-c3ccccc3)n2)cc1
InChIKey: BJPPOTJAQZGVIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin)
Measurement: IC50 = 1112.5 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.54, ALogP 3.39, HBA 6, HBD 1, PSA 68.62, QED 0.62
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: RVHAEPLNTRENOO-PQCQUMGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Br)c1
InChIKey: NCZAQWWGBIFNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 445.23, ALogP -0.29, HBA 8, HBD 2, PSA 145.73, QED 0.56
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)cc1
InChIKey: IXUIIOUZDVEQII-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human GST-tagged JAK1 cytoplasmic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 1445 nM (pChEMBL 5.840000152587891)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-SCROIHAFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-SQFOFMOFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea-pig brain membranes incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZACROJLPBYRGLT-MKDNDLFSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 338.75, ALogP -0.91, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: LVVHGEAEYBFUJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.22, ALogP 0.53, HBA 5, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: FAPCTBUKFLTVJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH in human U937 cells using [ethanolamine-1-3H]AEA as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by liquid scintillation spectroscopy
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CNCCO1
InChIKey: PHPWNBVMNTWSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 in human HT-29 cells assessed as abrogation of etoposide-induced G2 checkpoint arrest by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.39, ALogP 0.67, HBA 10, HBD 3, PSA 134.08, QED 0.62
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: WFIWVDVCNWOMQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.24, ALogP 2.93, HBA 8, HBD 2, PSA 132.11, QED 0.62
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: NEBHHPFFBCTEBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of crizotinib-resistant ALK L1196M mutant (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: UIHGXPLRLGWRAY-JKKHURIASA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Covalent binding affinity to human Bcl2A1 by FBid based FP assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 1689.98
Compound (SMILES): CC#CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: AWAHFDYWQKGERT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 403.49, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): CCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIKey: FONXNBNZXHPFSE-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.56, ALogP 3.02, HBA 7, HBD 3, PSA 123.56, QED 0.54
Compound (SMILES): N#C[C@@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: BMWZZHHECRWIQA-HOCLYGCPSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.5, ALogP 3.79, HBA 6, HBD 3, PSA 109.73, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: DBLMJXPJVZLBMB-HYVPQZRVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 668.8, ALogP 1.73, HBA 6, HBD 5, PSA 193.79, QED 0.17
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: HMUSVJAJTVZDOX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 179.5 nM (pChEMBL 6.75)
Descriptors: MW 350.46, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)[nH]c(=O)c2cnccc23)c1
InChIKey: PDSLHUWAGNRMJH-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 373.41, ALogP 3.58, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: MDWXBDBPZSJTHQ-QGZVFWFLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 418.46, ALogP 2.16, HBA 6, HBD 3, PSA 120.08, QED 0.55
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCN(C)CC1
InChIKey: NBXASWVFBAUSQM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.44, ALogP 2.03, HBA 9, HBD 2, PSA 116.06, QED 0.72
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4[nH]cnc4c3)ccc12
InChIKey: OOOSVTAESCWYNL-INIZCTEOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.49, ALogP 5.35, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DVOBHXMCMXHCPK-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1
InChIKey: OPKHZFMFWCMAPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus expression system using Tyr 04 peptide as substrate preincubated for 1 hr by Z'-LYTE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.6, ALogP 4.35, HBA 8, HBD 2, PSA 114.91, QED 0.3
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: MVKJKNLCTCXSJR-DYNIUFMISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 4a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.0118 nM (pChEMBL 10.930000305175781)
Descriptors: MW 838.94, ALogP 6.81, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIKey: FRKQGVWPEAXDDG-BTKVJIOYSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Binding affinity to ERRbeta (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.4, ALogP 5.87, HBA 2, HBD 2, PSA 32.26, QED 0.44
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCOCC6)cncc5[nH]4)c3c2)c1
InChIKey: UFTJBHAIKDDJQD-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.44, ALogP 3.4, HBA 6, HBD 2, PSA 95.61, QED 0.48
Compound (SMILES): COc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: ZANQQJNKVAGSIZ-LBPRGKRZSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 323.4, ALogP 2.8, HBA 5, HBD 3, PSA 74.86, QED 0.69
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Br)c3)oc12
InChIKey: IROARLRLUGTNMH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethoxyresorufin as substrate after 50 mins in presence of NADP+ by EROD assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MKWJFYTWCUVRPG-SSNHPIBPSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 706.8, ALogP 1.04, HBA 7, HBD 6, PSA 222.47, QED 0.11
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: NLZHDSMHJXZJTG-LJQANCHMSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.39, HBA 5, HBD 2, PSA 87.22, QED 0.64
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2(F)F)[C@@H](O)[C@H]1O
InChIKey: GMJPITNALDRNDY-XLSHYXGVSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from HSP90alpha (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 356.29, ALogP -1.45, HBA 9, HBD 4, PSA 148.41, QED 0.52
Compound (SMILES): COc1ccc2c(=O)c(C(=O)NC3CCN(Cc4ccccc4)CC3)coc2c1
InChIKey: AHYOEMAPXJVTGJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using p-tyramine as substrate preincubated with enzyme for 15 mins followed incubation with substrate for 20 mins by Amplex red reagent based fluorescence based analysis
Measurement: IC50 = 28640 nM (pChEMBL 4.539999961853027)
Descriptors: MW 392.46, ALogP 3.2, HBA 5, HBD 1, PSA 71.78, QED 0.72
Compound (SMILES): O[C@@H]1[C@H](O)CN[C@@H]1Cn1cc(-c2ccc(OCCOCCn3cc(COCC(COCc4cn(CCOCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)(COCc4cn(COCCOc5ccc(-c6cn(C[C@H]7NC[C@@H](O)[C@H]7O)nn6)cc5)nn4)COCc4cnnn4CCOCCOc4ccc(-c5cn(C[C@H]6NC[C@@H](O)[C@H]6O)nn5)cc4)nn3)cc2)nn1
InChIKey: LNNPBCPMIVSJCP-QJQYWXOKSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: Inhibition of human recombinant lysosomal alpha-GalA using 4-methylumbelliferyl-alpha-D-glucopyranoside as substrate preincubated for 45 mins followed by substrate addition and measured after 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1831.98
Compound (SMILES): COc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)nc23)c1
InChIKey: WNUGKKGBCGYCOH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 419.45, ALogP 4.63, HBA 6, HBD 2, PSA 105.26, QED 0.43
Compound (SMILES): CC(C)(O)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
InChIKey: NWFPCWIBSBZRGV-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 450.46, ALogP 4.09, HBA 6, HBD 3, PSA 100.27, QED 0.53
Compound (SMILES): C=CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
InChIKey: WQVPGYMGERDXLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q56UN5
Assay: Inhibition of wild-type human partial length YSK4 (T1019 to H1328 residues) expressed in mammalian expression system by Kinomescan method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 452.47, ALogP 4.1, HBA 5, HBD 4, PSA 128.87, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: JOGWGDBRJYKVGI-PTFQGONHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1158.33
Compound (SMILES): CNC(=O)c1sc(N2CC3CC2(CNC(=O)c2c[nH]c4ncc(C)cc24)C3)nc1C(F)(F)F
InChIKey: FLMRVDLSUJPCPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of GST-tagged Tyro3 (unknown origin) (453 to 890 residues) using Axltide (KKSRGDYMTMQIG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.5, ALogP 3.11, HBA 6, HBD 3, PSA 103.01, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc3ncccc3c(N[C@H]3CC[C@@H]4C[C@H](C3)N4CCC#N)n2)n[nH]1
InChIKey: CATOAFRPSWLOCV-BBWFWOEESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 assessed as phosphorylation level in presence of 1 mM ATP
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 402.51, ALogP 3.73, HBA 7, HBD 3, PSA 105.55, QED 0.58
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3ccccc32)cc1
InChIKey: UUFNIPTXYZZDJJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of ALDH3A1 (unknown origin) assessed as NADH formation using 4-nitrobenzaldehyde as substrate
Measurement: IC50 = 4007 nM (pChEMBL 5.400000095367432)
Descriptors: MW 372.29
Compound (SMILES): CCCOc1ccc2occc2c1[C@H]1C[C@@H]1CN.Cl
InChIKey: HXUHBYGEXNZZSE-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): Cn1ncc(-c2ccc3cnc(NC(=O)c4ccnc(N5CCOCC5)c4)cc3c2)c1CN1CCOCC1
InChIKey: SDJKXYPQNZYLQN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 513.6, ALogP 2.95, HBA 9, HBD 1, PSA 97.64, QED 0.42
Compound (SMILES): COc1ccc(-c2n[nH]c3cnc(N[C@@H]4CC[C@@H](N)C4)nc23)cc1
InChIKey: CXDVZIYQYYSEBQ-VXGBXAGGSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Inhibition of recombinant full length His6-GST fusion tagged ERK3 (1 to 721 residues) (unknown origin) using MK5 K51A mutant as substrate by ADP-Glo assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 324.39, ALogP 2.32, HBA 6, HBD 3, PSA 101.74, QED 0.68
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5ccc(N)nc5)ccc4cn3)ccn2)CC1
InChIKey: ODEFQDVZLOTUPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 439.52, ALogP 3.28, HBA 7, HBD 2, PSA 100.27, QED 0.5
Compound (SMILES): CCN(CC)CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCCN(CC)CC)cc2O)cc1
InChIKey: OGHSLHAXPVLHBD-OBGWFSINSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 526.72, ALogP 6, HBA 7, HBD 2, PSA 82.47, QED 0.13
Compound (SMILES): N#Cc1ccc2c(-c3nc(N[C@@H]4CNCC[C@H]4F)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: BQKZGCZHNVVSGG-GDBMZVCRSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.37, ALogP 3.63, HBA 5, HBD 3, PSA 89.42, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CC4CCCC4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: KTCLNOGFWLXRFB-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA in human MIA PaCa-2 cells assessed as decrease in lactate production incubated for 2 hrs by lactate oxidase-coupled fluorescence based assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 622.72, ALogP 5.7, HBA 7, HBD 2, PSA 128.17, QED 0.24
Compound (SMILES): C#CCN1CCCC(O)C1
InChIKey: SIYJFRXEYQGHPD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuchE using butyrylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 139.2, ALogP 0.08, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(F)c(C#N)ccc12
InChIKey: RLCIJBBCQMAZFS-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 364.43, ALogP 3.36, HBA 5, HBD 3, PSA 89.42, QED 0.66
Compound (SMILES): COc1ccc(-c2ccccc2C2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
InChIKey: FFVPXLHERBCGNG-MUUNZHRXSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp method
Measurement: IC50 = 1863 nM (pChEMBL 5.730000019073486)
Descriptors: MW 533.67, ALogP 6.3, HBA 6, HBD 1, PSA 59.23, QED 0.24
Compound (SMILES): N#Cc1ccc(Nc2nccc([C@H](O)c3c(F)cc(-c4ccc(C#N)cc4)cc3F)n2)cc1
InChIKey: RNDOXYPXMIYXSK-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 432.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 439.43, ALogP 4.99, HBA 6, HBD 2, PSA 105.62, QED 0.45
Compound (SMILES): COc1ccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2n1
InChIKey: AIHDUYJMQIKKRQ-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): Cc1c(NC(=O)NNC(=O)c2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: GUGNHXRITIXCFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.5, ALogP 1.97, HBA 7, HBD 4, PSA 147.69, QED 0.36