lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cnc(Nc2ccc(-c3ccsc3)cn2)nc1Nc1cccc(C(F)(F)F)c1
InChIKey: OFOHMVCGHGFMDH-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.46, ALogP 6.41, HBA 6, HBD 2, PSA 62.73, QED 0.39
Compound (SMILES): COc1ccc(F)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: SCYBRAYPNJDWEW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.48, ALogP 3.85, HBA 6, HBD 0, PSA 74.08, QED 0.66
Compound (SMILES): Oc1cccc(-c2cc(C3=CCNCC3)c3cn[nH]c3c2)c1
InChIKey: ZHBYBJHKRRZTKQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by HTRF assay
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 291.35, ALogP 3.31, HBA 3, HBD 3, PSA 60.94, QED 0.68
Compound (SMILES): CNC(=O)c1cc(C(=O)NC(C)CO)c([C@@H](C)c2ccccc2)o1
InChIKey: AETFNKUXBOOIGL-KIYNQFGBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 330.38, ALogP 1.9, HBA 4, HBD 3, PSA 91.57, QED 0.75
Compound (SMILES): CN(C)[C@H]1CN[C@H](C(=O)O)[C@@H]1CCCB(O)O
InChIKey: KXFFCSCKVJVGMO-VGMNWLOBSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using thioarginine as a substrate preincubated for 30 mins followed by substrate addition and incubated for 60 mins by fluorescence based arginine thio ornithine generating assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 244.1
Compound (SMILES): COc1ccc(CCNCCCNc2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIKey: KASPLAXMVHIUSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in CHO-K1 cells at -90 mV holding potential by automated Q-patch clamp method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.54, ALogP 4.87, HBA 5, HBD 2, PSA 51.11, QED 0.33
Compound (SMILES): Cc1ccc(OCc2cccc(C(=O)O)c2)c(C)c1F
InChIKey: KNULPYNXQVTOBY-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.29, ALogP 3.72, HBA 2, HBD 1, PSA 46.53, QED 0.92
Compound (SMILES): CNC(=O)c1cc(Oc2ccc3nc(N[C@H]4CCCC[C@H]4O)sc3c2)ccn1
InChIKey: ADZBMFGQQWPHMJ-WMLDXEAASA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in mouse MNFS-60 cells assessed as reduction in CSF-induced cell viability after 48 hrs by Ez-cytox reagent based assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 398.49, ALogP 3.56, HBA 7, HBD 3, PSA 96.37, QED 0.61
Compound (SMILES): N#CCCn1cc(-c2nc(Nc3ccc4c(c3)CCN4C(=O)c3ccc(C(F)(F)F)cc3)ncc2F)cn1
InChIKey: FYROKBFQIIWVKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 521.48, ALogP 5.36, HBA 7, HBD 1, PSA 99.73, QED 0.34
Compound (SMILES): CC(=O)N1Cc2cc(S(=O)(=O)NC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: MGOPCYIZHYONRL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 565.49, ALogP 3.48, HBA 5, HBD 3, PSA 115.81, QED 0.46
Compound (SMILES): O=C(O)c1cccc(CNc2ccc(Cl)cc2Cl)c1
InChIKey: VWYAPAHZZVJYOQ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 296.15, ALogP 4.3, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1cncc(-c2cnc(NC3CCN(CCO)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: IFLMZYQVIYKDKX-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of TAF1 bromodomain 2 (unknown origin) by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.49, ALogP 2.47, HBA 6, HBD 3, PSA 94.14, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2nc3ccccc3[nH]2)c2ccc(/N=N/c3ccccc3)cc2)c(OC)c1
InChIKey: NZVLKXVCYOLQNQ-QNEJGDQOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase assessed as reduction in fluorescence intensity using 7-methoxy-4-trifluoromethyl coumarin as a substrate by fluorimetric assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 527.61, ALogP 6.39, HBA 7, HBD 1, PSA 109.24, QED 0.22
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)C(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccccc12
InChIKey: QSBCOULRKRCZJG-IBGZPJMESA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of SF-tagged FAP (unknown origin) expressed in Drosophila S2 cells using fluorogenic substrate by spectrometric analysis
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 481.51, ALogP -0.5, HBA 7, HBD 2, PSA 138.01, QED 0.51
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2cc(Cl)ccc12
InChIKey: DQHKWBGJWIXHTE-FQEVSTJZSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 398.89, ALogP 4.53, HBA 3, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): Cc1cnccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIKey: WBWUWNCAYBXLJD-OLZOCXBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 5.56 nM (pChEMBL 8.260000228881836)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): COc1ccc(/C(C)=N\OCCC(=O)N2CC(C)OC(C)C2)cc1OC1CCCC1
InChIKey: AIYPQDWWPAHXLY-MOHJPFBDSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of C-terminal 6His-tagged human PDE4D catalytic domain (244 to 578 residues) expressed in Escherichia coli BL21(DE3) pLysS cells assessed as reduction in 5'-AMP formation using cAMP as substrate by NADPH-coupled assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.53, ALogP 3.78, HBA 6, HBD 0, PSA 69.59, QED 0.37
Compound (SMILES): CCCCc1oc2ccc(NS(=O)(=O)c3ccccc3)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIKey: ROFRPAREPWYWAK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated with compound for 1 hr followed by nigericin stimulation for 1 hr by ELISA
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 618.84, ALogP 8.48, HBA 6, HBD 1, PSA 88.85, QED 0.08
Compound (SMILES): Cc1ccc(-n2nc3c(SCC(=O)O)nnc(C)c3c2C)cc1
InChIKey: YZZCJTKSBJBDLI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 = 26030 nM (pChEMBL 4.579999923706055)
Descriptors: MW 328.4, ALogP 2.92, HBA 6, HBD 1, PSA 80.9, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2cc(OC)c(O)cc2OC)cn1
InChIKey: HSRURUKCXSZMPN-AHKZPQOWSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 2.97 nM (pChEMBL 8.529999732971191)
Descriptors: MW 615.75, ALogP 3.18, HBA 9, HBD 3, PSA 147.52, QED 0.22
Compound (SMILES): Cc1c(NC(=O)c2cccc(C(C)(C)C)c2)cccc1-c1cc2[nH]cnc2c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: BNPDXNJRQFVNOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly (Glu,Tyr) as substrate in presence of ATP and Ci(gamma33-P) ATP measured by microplate reader assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 588.71, ALogP 6.7, HBA 6, HBD 3, PSA 112.24, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(S(C)(=O)=O)cc3)nc21
InChIKey: JTWDQFJHOKLOHG-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate incubated for 30 mins in presence of [gamma33P]ATP by radiometric hotspot kinase assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 475.36, ALogP 4.45, HBA 7, HBD 1, PSA 93.95, QED 0.47
Compound (SMILES): COc1ccc2occ(/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)c2c1
InChIKey: ZBRBUGNCQQZBAI-AATRIKPKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using kynuramine as substrate incubated for 20 mins measuring increase in emission signal at 400 nm multimode plate reader assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 368.39, ALogP 4, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): O=C(CSc1nc2ccccc2n2cnnc12)Nc1ccc(C(=O)NNc2ccccc2)cc1
InChIKey: BRIYRQPXZCVSPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) incubated for 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 469.53, ALogP 3.77, HBA 8, HBD 3, PSA 113.31, QED 0.25
Compound (SMILES): CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c(C(N)=O)n1N
InChIKey: FJXWWDSJINEECO-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 499.58, ALogP 2.65, HBA 7, HBD 3, PSA 149.23, QED 0.35
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccncn2)cc1
InChIKey: WHCPFXZCRSIZGX-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 300.32, ALogP 1.98, HBA 5, HBD 2, PSA 93.21, QED 0.82
Compound (SMILES): Cc1ncnc2c1ccn2[C@@H]1C[C@@H]2[C@H](Cc3ccc4cc(Br)c(N)nc4c3)CC[C@]2(O)[C@H]1O
InChIKey: WZWWRSSLAMZVII-VCFPWYINSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as inhibition of symmetric dimethylation of arginine incubated for 3 days by fluorescence based cellular target engagement assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 508.42, ALogP 3.94, HBA 7, HBD 3, PSA 110.08, QED 0.39
Compound (SMILES): O=C(O)CCNC(=S)NCCCCc1cc(Oc2cccc(F)c2)ccc1NCc1ccccc1
InChIKey: DJPHTSIHOIGTKJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 41200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 495.62, ALogP 5.49, HBA 4, HBD 4, PSA 82.62, QED 0.18
Compound (SMILES): COc1ccc2nccc(CCN3CCC(NCc4ccc(Br)c(F)c4)CC3)c2n1
InChIKey: ZYUKGEKHLULSGR-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in DNA supercoiling using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 473.39, ALogP 4.34, HBA 5, HBD 1, PSA 50.28, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(-c3c(O)c4ccccc4oc3=O)nc(N)c2C#N)c1
InChIKey: ZHSQXZZMKDUQLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 385.38, ALogP 3.69, HBA 7, HBD 2, PSA 122.37, QED 0.52
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIKey: KBELHUDGIBUVHF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 9.76 nM (pChEMBL 8.010000228881836)
Descriptors: MW 425.89, ALogP 3.88, HBA 4, HBD 2, PSA 65.46, QED 0.63
Compound (SMILES): CN1CCN(c2nc(N)nc(CCCOc3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: RACXIEAYJFKQIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK293 cells incubated for 1 hr by microbeta counting method
Measurement: Ki = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 397.31, ALogP 2.52, HBA 7, HBD 1, PSA 80.4, QED 0.75
Compound (SMILES): CS(=O)(=O)c1cc([N+](=O)[O-])c2sc(N3CCN(CC4CCCCC4)CC3)nc(=O)c2c1
InChIKey: PKLPYXIKZJWRBG-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv recombinant DprE1 expressed in Escherichia coli assessed as formation of resorufin using FPR as substrate by Amplex Red hydrogen/peroxidase coupled assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.59, ALogP 2.67, HBA 9, HBD 0, PSA 113.72, QED 0.49
Compound (SMILES): O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(Cl)c1)cn2CCOc1cccc2ccccc12
InChIKey: GDXJYLGTEXEMFT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 518.01, ALogP 8.56, HBA 3, HBD 1, PSA 51.46, QED 0.23
Compound (SMILES): Cc1ccc(NC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1S(N)(=O)=O
InChIKey: YSAKCDUIGYONMW-QIAUARBPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide anhydrase assay
Measurement: Ki = 17839 nM (pChEMBL 4.75)
Descriptors: MW 401.44, ALogP 2.72, HBA 5, HBD 3, PSA 119.75, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)SCc2ccc(C(F)(F)F)cc2)cc1
InChIKey: BSYAXFZBHCNOSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured by Ellman's method
Measurement: IC50 = 86.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.4, ALogP 4.64, HBA 3, HBD 0, PSA 34.14, QED 0.76
Compound (SMILES): O=C(O)COc1cccc(NC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIKey: DZSPFSXXCYPSGP-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.37, ALogP 4.19, HBA 4, HBD 2, PSA 84.86, QED 0.66
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2cc(-c3ccncc3)ccc2[nH]1
InChIKey: STLHRGPLTCGZQL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 334.42, ALogP 2.96, HBA 3, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)c1ccccc1Nc1ccccc1Br
InChIKey: GWTGBFCGLPBYFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 assessed as fluorescence by microplate reader
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 434.34, ALogP 5.65, HBA 2, HBD 3, PSA 56.92, QED 0.37
Compound (SMILES): Cc1c(NC(=O)CN2CCN(C)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIKey: KHJXFFBARAWLTL-YBEGLDIGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 397.45, ALogP 2.14, HBA 4, HBD 3, PSA 80.47, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C(Cc1c[nH]c3ccccc13)N(C(=O)C1CCOCC1)CC2
InChIKey: RXZPELSIKWGSGK-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 4.28, HBA 4, HBD 1, PSA 63.79, QED 0.65
Compound (SMILES): CNC(=O)CN(CC(c1ccccc1)C1CCOCC1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: SOEHWCWYSUXLJB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.53, ALogP 2.09, HBA 5, HBD 1, PSA 80.64, QED 0.74
Compound (SMILES): C#CCNC1CCc2c(SCc3cccc(F)c3)cccc21
InChIKey: AWEGMYOKOYCPMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 311.43, ALogP 4.33, HBA 2, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): CC(C)(CCc1ccccc1Cl)NCC(O)c1ccc(O)c2[nH]c(=O)ccc12.Cl
InChIKey: AJXHKYIABGCACH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 400.91, ALogP 3.92, HBA 4, HBD 4, PSA 85.35, QED 0.48
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cscn4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: MQKBHIPASUSQRC-IHPCNDPISA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 496.68, ALogP 4.98, HBA 8, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): CCNC(=O)c1ccc(O[C@H](C)c2ccccc2)c(-c2cn(C)nn2)c1
InChIKey: VZVLEUYPQRNNJB-CQSZACIVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.42, ALogP 3.37, HBA 5, HBD 1, PSA 69.04, QED 0.74
Compound (SMILES): CNC(=O)c1cccc2nc(-c3c[nH]c4c(C)cccc34)ccc12
InChIKey: LXTVVZXZXDWXNF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human LNCaP cells harboring eGFP/ARRIPB incubated for 3 days by fluorescence method
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.38, ALogP 4.05, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1c[nH]c2ccccc2c1=O
InChIKey: ZLSLNYMMJKNCEM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate measured for 30 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 333.17, ALogP 4.09, HBA 2, HBD 2, PSA 61.96, QED 0.74
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cccc(-c5cc(=O)c6c(O)cc(O)cc6o5)c4)c3o2)cc1
InChIKey: CUUIHWZIFOVYPV-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length PARP-1 using biotinylated substrate
Measurement: IC50 = 295.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 520.49, ALogP 6.03, HBA 8, HBD 4, PSA 141.34, QED 0.22
Compound (SMILES): O=C1Cc2cccc(c2)OC/C=C/COc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2nnc(s2)N1
InChIKey: BYGQICGBMYRWNW-ONEGZZNKSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 expressed in Escherichia coli strain BL21 (DE3) preincubated for 10 mins before glutamine addition and measured after 60 mins by bovine liver glutamate dehydrogenase based coupled enzyme assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 576.7, ALogP 4.64, HBA 10, HBD 2, PSA 128.22, QED 0.29
Compound (SMILES): COC(=O)c1c(NC(=O)C2C(C(=O)O)[C@@H]3C=C[C@H]2CC3)sc(C)c1C
InChIKey: CTESPVHSEOQRTH-YWBBTBBSSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of recombinant human PHD2 (181 to 426 residues) using DLDLEMLAPYIPMDDDFQL peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins by Q-TOF mass spectrometric analysis
Measurement: IC50 = 77660 nM (pChEMBL 4.110000133514404)
Descriptors: MW 363.44, ALogP 3, HBA 5, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): COc1ccc(Cc2ccnc(N3CCc4c3ccc(F)c4C(=O)NCCF)c2)cc1F
InChIKey: OOKLRYAHZDWCQE-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 441.45, ALogP 4.35, HBA 4, HBD 1, PSA 54.46, QED 0.59
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)ccc1OCc1ccccc1
InChIKey: YTPUBRQZAIZAFZ-YEXLONIWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human biotinylated amyloid beta (1 to 42) oligomerization assessed as decrease in oligomer abundance measured after 1 hr by ELISA
Measurement: IC50 = 17750 nM (pChEMBL 4.75)
Descriptors: MW 470.57, ALogP 4.59, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\[nH]c2cc(-c3ncn[nH]3)cc(OC)c2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)[nH]c2cc(C(N)=O)cc(OCCCN3CCOCC3)c21.Cl.Cl.Cl
InChIKey: ZSNLJWFUALWPPN-BILRHTGOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 873.98, ALogP 3.03, HBA 15, HBD 4, PSA 251.53, QED 0.08
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cc2c(ccnc2F)C(N)=N1
InChIKey: RLVDCTMTAOERIM-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by HTRF assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 418.41, ALogP 3.06, HBA 6, HBD 2, PSA 117.05, QED 0.63
Compound (SMILES): CNc1nc(C(F)(F)F)c(-c2ccnc(Nc3cccc(N4CCCNCC4)c3)n2)s1
InChIKey: PSNUTPHNERQRHY-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant human full length CDK9/Cyclin T1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.51, ALogP 4.2, HBA 8, HBD 3, PSA 78, QED 0.54
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(F)cc2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: KZIUKYUXSWKSDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 3029 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): Fc1ccc2[nH]c(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cscn3)nc2c1F
InChIKey: UVXKAHKGJDUTIP-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of casein kinase 1epsilon (unknown origin)
Measurement: IC50 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.48, ALogP 2.88, HBA 10, HBD 2, PSA 109.67, QED 0.4
Compound (SMILES): CC1CCN1Cc1ccc(CNC(=O)c2ccc3nncn3c2)cc1
InChIKey: WJQGHMVVAVQHFF-UHFFFAOYSA-N
Target: Protein ENL (SINGLE PROTEIN), Homo sapiens
UniProt: Q03111
Assay: Inhibition of human His-ENL YEATS domain and biotinylated H3K9ac peptide interaction by AlphaScreen assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 335.41, ALogP 2.25, HBA 5, HBD 1, PSA 62.53, QED 0.78
Compound (SMILES): O=Cc1ccc2c(c1)[nH]c1cnc(NC(=O)C3CC3)cc12
InChIKey: IAYXXMYGEZYKCF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human full length GSK3beta expressed in baculovirus in Sf9 insect cells using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate by ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 2.88, HBA 3, HBD 2, PSA 74.85, QED 0.72
Compound (SMILES): COc1ccc(C(Nc2ccc([N+](=O)[O-])cc2)n2c(=O)ccc3cc(O)ccc32)cc1
InChIKey: BSWXXONITYIPBH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant wild type EGFR-TK (unknown origin) by ELISA
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 417.42, ALogP 4.28, HBA 7, HBD 2, PSA 106.63, QED 0.36
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIKey: VRCIPGDVYHLKJU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 481.53, ALogP 4.55, HBA 4, HBD 2, PSA 94.74, QED 0.39
Compound (SMILES): COc1cc(-c2cccc(-c3cccc(-c4ccc(CNCC5CCC(=O)N5)c(OC)c4)c3C)c2C)ccc1CNCC1CCC(=O)N1
InChIKey: AXQZDGBKCZAYGQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 646.83, ALogP 6.06, HBA 6, HBD 4, PSA 100.72, QED 0.14
Compound (SMILES): CCN1CCC(NC(=O)c2ccc3nc(-c4ccccc4)cn3c2)CC1
InChIKey: YFDYHOGYIJFQGE-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35543
Assay: Inhibition of HPGDS in rat RBL cells assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.45, ALogP 3.22, HBA 4, HBD 1, PSA 49.64, QED 0.79
Compound (SMILES): O=C(NCc1cnco1)Nc1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: HWVKFMSOKPCMIW-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.39, ALogP 2.83, HBA 5, HBD 2, PSA 101.3, QED 0.73
Compound (SMILES): CC1(NS(=O)(=O)c2ccc(Nc3ncc4c(n3)N([C@@H]3CCC[C@]3(C)O)C(=O)C43CC3)cc2)CNC1
InChIKey: LBDFJZNKRWIKJN-JPYJTQIMSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human GST-tagged CDK2/FLAG-Cyclin E1 (unknown origin) expressed in baculovirus expression system incubated for 60 mins by HTRF enzyme activity assay
Measurement: IC50 <= 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 498.61, ALogP 1.54, HBA 8, HBD 4, PSA 136.55, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CNC(=O)C2CCC(Nc3nc(NCCSCc4ccccc4)nc(NCCc4ccccc4)n3)CC2)cc1
InChIKey: BUCQCJBNMKQCKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 639.83, ALogP 5.86, HBA 9, HBD 5, PSA 141.16, QED 0.09
Compound (SMILES): CN(CCC=C1c2ccccc2-c2ccccc21)C(CCO)C(=O)NCc1ccccc1
InChIKey: QTUSIFYNKFDOPP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in human HEK293 cell line assessed as inhibition of [3H]GABA uptake measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: IC50 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 426.56, ALogP 4.49, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCC(=O)N1CC[C@H](Nc2ncnc3c2nc(-c2cnc(OC)c(C)c2)n3C)C1
InChIKey: QBXVPESHRNAPDT-AWEZNQCLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6-tagged recombinant full length human p110delta/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 395.47, ALogP 2.17, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): CCOC(=O)c1ccnc(-c2nn(C)cc2-c2ccccc2)c1
InChIKey: VJGYQJJDJUOUQC-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.35, ALogP 3.33, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Cc2ccc(F)c(Cl)c2)CC1
InChIKey: ISRNGNWSMJVOES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 443.87, ALogP 4.99, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): COc1cc(NC(=O)[C@H](N)CC(C)(C)C)ccc1-c1cnco1
InChIKey: OQYBLYKPIZTEPT-CYBMUJFWSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of recombinant GST-Xa-tagged human AAK1 (30 to 330 residues) using 5-FAM-labelled Alla-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.39, ALogP 3.05, HBA 5, HBD 2, PSA 90.38, QED 0.88
Compound (SMILES): Cc1ccccc1CC1C(=O)N(c2ccccc2)N=C1c1ccccc1
InChIKey: BFCQIIYUTYWMPS-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2 in human liver microsomes assessed as reduction in substrate hydrolysis using fluorescein diacetate as substrate preincubated for 3 mins followed by substrate addition and measured after 20 mins by fluorescence analysis
Measurement: IC50 = 23250 nM (pChEMBL 4.630000114440918)
Descriptors: MW 340.43, ALogP 4.6, HBA 2, HBD 0, PSA 32.67, QED 0.68
Compound (SMILES): Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cl.Cl
InChIKey: CKKZDNADJKPOGH-FZIZHOOBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant human His-tagged c-Abl kinase assessed as luminescence incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 5.07 nM (pChEMBL 8.289999961853027)
Descriptors: MW 327.38, ALogP 3.96, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIKey: PLWBVDLCWWJINE-IHLOFXLRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 601.79, ALogP 5.39, HBA 7, HBD 2, PSA 109.32, QED 0.35
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(C4CCCCC4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: DHEJDMFHGYXIPP-VNUFCWELSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 586.82, ALogP 5.73, HBA 5, HBD 1, PSA 65.12, QED 0.41
Compound (SMILES): CC(C)Oc1ccc(-c2cc(Nc3ccnc4cc(-c5ccc(S(C)(=O)=O)cc5)ccc34)ccn2)cc1
InChIKey: CDPNFJNZLHNIHC-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human TGFbeta receptor 1 in human HEK293 cells preincubated for 24 hrs followed by addition of TGFbeta1 and measured after 24 hrs by luciferase based assay
Measurement: IC50 = 127.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 509.63, ALogP 6.9, HBA 6, HBD 1, PSA 81.18, QED 0.26
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RTXFKJVOOQBSLS-BYFIKXBUSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1536.87
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2ccc3c(c2)CCO3)ccn1
InChIKey: OFSXSTCXDNOYRR-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 415.49, ALogP 3.02, HBA 5, HBD 2, PSA 74.69, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2ccc3ccc(CCNc4ncnc5ccc(C#N)cc45)cc3c2)CC1
InChIKey: IDUSFDWGKIHLEG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 in human HT1080 cells assessed as inhibition of IPTG-induced CMV-GFP expression by Hoechst 33342 staining-based fluorescence assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 450.55, ALogP 3.7, HBA 6, HBD 1, PSA 85.15, QED 0.5
Compound (SMILES): COc1ccc(-c2ccc(CO[C@H]3C[C@@H](N=C=S)C3(C)C)nc2)cc1F
InChIKey: ZPZJXISAYDZMIP-MOPGFXCFSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA using N-(4-methyl coumarin)-palmitamide as fluorogenic substrate preincubated for 90 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 372.46, ALogP 4.68, HBA 5, HBD 0, PSA 43.71, QED 0.55
Compound (SMILES): C[C@@H](CNc1ncnc(NC2CCC(C(=O)NCc3ccc(C(=O)O)cc3)CC2)n1)c1ccccc1
InChIKey: GQKOQYUZWUOLCK-RHKCVOJBSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH using EnzChek as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured every 30 secs for 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.59, ALogP 4.07, HBA 7, HBD 4, PSA 129.13, QED 0.34
Compound (SMILES): CNC(c1cccc(Cl)c1)c1csc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1
InChIKey: DOWYIWAYBWYUNF-DPVRBTCJSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 552.08, ALogP 2.5, HBA 10, HBD 4, PSA 156.53, QED 0.28
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3C(F)(F)F)CC1)C2
InChIKey: NZKODBJBNDHOIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 465.49, ALogP 5.47, HBA 4, HBD 0, PSA 38.77, QED 0.53
Compound (SMILES): CN1CCN(CCOc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIKey: ZGIUPZSSPXULHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin) measured after 60 mins by ADP-Glo kinase based luminescence assay
Measurement: IC50 = 6.82 nM (pChEMBL 8.170000076293945)
Descriptors: MW 497.99, ALogP 3.36, HBA 9, HBD 4, PSA 114.88, QED 0.26
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)C1CN(C)C1)c1ncc(-c2ccccc2)[nH]1
InChIKey: BTPNRALWSPISIP-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 396.54, ALogP 3.73, HBA 4, HBD 2, PSA 78.09, QED 0.57
Compound (SMILES): CCCCCc1ccc(-c2cn(CCC[C@@H]3CO[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(C)C)[C@@H](O)[C@H]3O)nn2)cc1
InChIKey: APPGUXVTRIHQDP-GVPWJHIJSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P07813
Assay: Inhibition of recombinant Escherichia coli LeuRS assessed as inhibition of 14C-radiolabelled leucine transfer to tRNA leucine preincubated for 10 mins followed by addition of ATP and measured after 4 mins by Scintillation counting method
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 595.76, ALogP 1.95, HBA 11, HBD 4, PSA 178.89, QED 0.21
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3nn(C)cc3c21
InChIKey: NSVWAZKYXRLSCN-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cell membrane incubated for 150 mins by radioligand binding assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 271.36, ALogP 2.52, HBA 3, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): COc1cc(CNC(=N)N)cc(OC)c1OCCOCCOCCOCCOCCOCCOCCn1nncc1COc1c(I)cc(Oc2c(I)cc(CC(=O)O)cc2I)cc1I
InChIKey: CNSDHPHNXQALLW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to integrin alphavbeta3 receptor (unknown origin) in presence of fibrinogen incubated for 2 hrs by competitive binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1344.51
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](C(=O)N(Cc3ccc(-c4ccccn4)cc3)C3CC3)C2)c1)C(=O)N1CCNCC1.Cl
InChIKey: ZQUARDWQPDKFKF-LNLSOMNWSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6-His-tagged beta-catenin (1 to 781 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3)-N-terminal biotinylated human BCL9 (350 to 375 residues) protein-protein interaction incubated for 1 hr by Alphascreen assay
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 581.76, ALogP 4.75, HBA 6, HBD 1, PSA 78.01, QED 0.39
Compound (SMILES): O=C(Nc1ccc(F)cc1F)c1cc2cc([N+](=O)[O-])c(O)c(O)c2oc1=O
InChIKey: OPJGNPFWTBMCNS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.24, ALogP 2.64, HBA 7, HBD 3, PSA 142.91, QED 0.28
Compound (SMILES): CCC(=O)N1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIKey: YFAQNAYNPSNHOI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pretreated for 30 mins followed by substrate addition incubated for 60 mins
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 505.93, ALogP 5.09, HBA 7, HBD 2, PSA 86.28, QED 0.48
Compound (SMILES): O=C(O)C[C@H](NCc1ccc2c(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)nsc2c1)C(=O)O
InChIKey: FMNMCPIATJBQCO-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD-1/Tag1-PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 474.4 nM (pChEMBL 6.320000171661377)
Descriptors: MW 540, ALogP 5.15, HBA 8, HBD 4, PSA 130.01, QED 0.23
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(nn4)OCCO5)CO3)c2n1
InChIKey: RPNBYMKFWLYLKN-SRMJIJMDSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 473.46, ALogP 0.77, HBA 11, HBD 2, PSA 129.97, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1cnn(Cn2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)c1
InChIKey: ATKARCDMBQCOAE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1 alpha transcriptional activity in human HeLa cells transfected with luciferase reporter containing of HRE assessed as reduction in luciferase activity incubated for 1 hrs under normoxic condition followed by incubation under hypoxic condition for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 468.44, ALogP 4.04, HBA 6, HBD 2, PSA 93.84, QED 0.43
Compound (SMILES): Cc1c(NC(=O)c2ccc(CNCCO)cn2)cccc1-c1ccc2c(c1)OCCO2
InChIKey: VPQMIOULPXQYAR-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2 hrs in dark by HTRF assay
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.48, ALogP 3.16, HBA 6, HBD 3, PSA 92.71, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(C)n(S(=O)(=O)Oc3ccccc3)n2)cc1
InChIKey: MMTPHLKJDJLJBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as production of PGE2 using arachidonic acid as a substrate preincubated for 60 mins followed by substrate addition and measured after 2 mins by ELISA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 3.04, HBA 6, HBD 0, PSA 70.42, QED 0.71
Compound (SMILES): Cc1ccccc1-c1cccc(COc2ccc(C(=O)Nc3cccc(C(=O)O)c3)cc2)c1
InChIKey: ICGKNXUMRJTDRS-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 1025 nM (pChEMBL 5.989999771118164)
Descriptors: MW 437.5, ALogP 6.19, HBA 3, HBD 2, PSA 75.63, QED 0.36
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]ccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CRNIURWEBLRATC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.36, ALogP 5.41, HBA 4, HBD 3, PSA 91.93, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(NS(C)(=O)=O)cc3)n2)cc1
InChIKey: UUPGYGIZWUSTKS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) incubated for 40 mins by HTRF assay
Measurement: IC50 = 18.19 nM (pChEMBL 7.739999771118164)
Descriptors: MW 480.47, ALogP 3.71, HBA 7, HBD 4, PSA 125.11, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(F)cc43)cc2)cc1
InChIKey: AUWMBVBWZLFMBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 480.61, ALogP 4.8, HBA 4, HBD 1, PSA 66.48, QED 0.5