lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(I)c3c(N)ncnc32)C1
InChIKey: CTFXOUXSBGMYTJ-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 TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 82.4 nM (pChEMBL 7.079999923706055)
Descriptors: MW 398.21, ALogP 1.36, HBA 6, HBD 1, PSA 89.93, QED 0.61
Compound (SMILES): O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccc(Cl)cc3)nn2)c1
InChIKey: MWYDACTYSOSUPV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of 6-Amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy-6-(4-(trifluoromethyl)phenyl)-naphthalen-1-yl)phenyl)piperidin-1-yl)-butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)-phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate from human P2Y14R expressed in CHO cells measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 458.95, ALogP 5.42, HBA 5, HBD 2, PSA 80.04, QED 0.42
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCN(Cc2csc(-c4ccc(Cl)cc4)n2)C3)n(C)c1=O
InChIKey: CDSBRKBGYBCBGI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells preincubated for 30 mins followed by addition of p-tyramine as substrate measured over 45 mins by Amplex Red MAO assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.93, ALogP 2.23, HBA 9, HBD 0, PSA 77.95, QED 0.49
Compound (SMILES): C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4ccc(N)nc4)cc3c21
InChIKey: CQUWECKLBZJIED-AWEZNQCLSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) using GST-cMyc-p53 as substrate incubated for 30 mins in presence of Mg/ATP mix by HTRF-based analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 366.43, ALogP 4.23, HBA 6, HBD 1, PSA 82.51, QED 0.52
Compound (SMILES): COc1ncc(-c2cc3c(c(NC(=O)CN4C[C@@H](C)O[C@@H](C)C4)c2)COC3)cc1NS(C)(=O)=O
InChIKey: QCHAOISPBKKHFV-GASCZTMLSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 490.58, ALogP 2.21, HBA 8, HBD 2, PSA 119.09, QED 0.61
Compound (SMILES): COc1nc(N[C@H]2CC[C@H](N)CC2)c(F)cc1C(N)=O
InChIKey: IMZIJLMIOSQRGE-ZKCHVHJHSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human GST-tagged ROCK2 (1 to 552 residues) using myelin basic protein as substrate incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 282.32, ALogP 1.01, HBA 5, HBD 3, PSA 103.26, QED 0.76
Compound (SMILES): CCn1cc(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc21
InChIKey: YFILBGQGKRVKDL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 506.44, ALogP 6.01, HBA 6, HBD 1, PSA 63.05, QED 0.37
Compound (SMILES): NC1=N[C@@H](CC(=O)O)CS1
InChIKey: ANCWBXJZUCHVHL-VKHMYHEASA-N
Target: Gamma-aminobutyric acid receptor subunit rho-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P24046
Assay: Agonist activity at recombinant human GABA-A rho-1 receptor transiently expressed in human tsA201 cells incubated for 30 mins and measured up to 90 secs by FMP dye based FLIPR membrane potential blue assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 160.2, ALogP -0.11, HBA 4, HBD 2, PSA 75.68, QED 0.59
Compound (SMILES): Cc1nc(N[C@H](C)c2cccc(C(F)(F)F)c2F)c2cc([C@]3(O)CC[C@@H](O)CC3)ccc2n1
InChIKey: JBJQVINNHLYPLR-SVLHDBBDSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.48, ALogP 5.39, HBA 5, HBD 3, PSA 78.27, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCNCC3)cc2CN2CCc3ccccc3C21
InChIKey: OPVRRWGRYQZZJM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 477.65, ALogP 3.75, HBA 6, HBD 2, PSA 60.08, QED 0.57
Compound (SMILES): COC(=O)c1ccc(-c2cnc3ncn(C(C)c4c(F)cc5ncccc5c4F)c3n2)cc1F
InChIKey: MXEBEIURWAMTGV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met kinase (unknown origin) assessed as decrease in phosphorylation of TK substrate-biotin peptide preincubated for 5 to 10 mins followed by ATP addition measured after 30 mins by HTRF assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 463.42, ALogP 4.85, HBA 7, HBD 0, PSA 82.79, QED 0.35
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)C[C@H]2C)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UHEBYVUWWCRMJF-CYBMUJFWSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): CN1CCCN(c2ccccc2CN)CC1
InChIKey: YLJBTEMLBKZLIT-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 504000 nM (pChEMBL 3.299999952316284)
Descriptors: MW 219.33, ALogP 1.29, HBA 3, HBD 1, PSA 32.5, QED 0.81
Compound (SMILES): Cc1c(C(=O)N(CCC(F)(F)F)CC(F)(F)F)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: QQHVVISCHVBOGN-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.34, ALogP 2.71, HBA 5, HBD 1, PSA 83.88, QED 0.73
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)NC3CCCc4ccccc43)c2C)n1
InChIKey: BQXUPAUXQMSWQC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 363.42, ALogP 2.38, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CC(C)COc1ccc(/C=N/NC(N)=S)cc1
InChIKey: UTJUKPPDVMBOAS-VGOFMYFVSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 251.35, ALogP 1.89, HBA 3, HBD 2, PSA 59.64, QED 0.48
Compound (SMILES): COCCN1CCN(C(CN2CCC(N3CCCCC3)CC2)c2ccc(OC)cc2)CC1
InChIKey: WNNWSOVHZCBFDU-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.66, ALogP 2.95, HBA 6, HBD 0, PSA 31.42, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: WVSPXFSGMWZENE-QEGGNFSNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 684.2, ALogP -0.68, HBA 7, HBD 8, PSA 255.69, QED 0.06
Compound (SMILES): Nc1ccc2cc(OCCOCCOCCOCCOc3ccc4nc(N)ccc4c3)ccc2n1
InChIKey: RXKGUVOSZZCMQN-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 478.55, ALogP 3.46, HBA 9, HBD 2, PSA 123.97, QED 0.26
Compound (SMILES): COc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCc1ccccc1
InChIKey: PXTOHAYEDIHZAY-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system using pNPP as substrate
Measurement: IC50 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 415.49, ALogP 3.56, HBA 6, HBD 1, PSA 76.07, QED 0.55
Compound (SMILES): O=C(O)[C@H]1[C@@H]2C[C@@H](OC3CCN(c4ccc(-c5nc6cc(C(F)(F)F)ccc6[nH]5)cn4)CC3)C[C@@H]21
InChIKey: PVTQXWOCZXCWFB-VPPVLBTASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.49, ALogP 4.74, HBA 5, HBD 2, PSA 91.34, QED 0.54
Compound (SMILES): O/N=C(/CCCN1CCCN(c2ncccn2)CC1)c1ccc(F)cc1
InChIKey: NBTOXXDFQOHTRO-NKFKGCMQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.43, ALogP 2.79, HBA 6, HBD 1, PSA 64.85, QED 0.49
Compound (SMILES): CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C[C@@H](C)N[C@H]2C
InChIKey: CJUAZYWETNULHS-KGLIPLIRSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 428.63, ALogP 4.95, HBA 6, HBD 3, PSA 66.05, QED 0.52
Compound (SMILES): CC(C)N1Cc2cc(cc(F)c2Cl)O[C@@H](C)CNC(=O)c2cnn3cc1cnc23
InChIKey: JHUWBOAVDAIILQ-LBPRGKRZSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant full length human TRKA expressed in U2OS cells using Poly(Glu:Tyr) as substrate after 30 mins by scintillation counting assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 417.87, ALogP 3.45, HBA 6, HBD 1, PSA 71.76, QED 0.66
Compound (SMILES): CCN(CC)CC(=O)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: RCXPBXUBEMWDIL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 359.51, ALogP 3.36, HBA 4, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): CCCCCCCCN1CCN(C(=O)Nc2ccc(OS(N)(=O)=O)c(F)c2)CC1
InChIKey: ZVQNRDBEBIVPNE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 430.55, ALogP 2.92, HBA 5, HBD 2, PSA 104.97, QED 0.56
Compound (SMILES): CCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc3c2OCCO3)cc(OCC)n1
InChIKey: AXVOYSRWHLUXDW-LXANVCGNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 652.59, ALogP 5.94, HBA 9, HBD 1, PSA 95.4, QED 0.2
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: AKJSXNOIILBQTL-KFILWWHPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1584.85
Compound (SMILES): Cc1cccc(-n2ccc(OC[C@H](C)COc3ccccc3)cc2=O)c1
InChIKey: KIHWPJLHBQPIHX-GOSISDBHSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: Negative allosteric modulation of rat mGlu3R expressed in HEK cells harboring GIRK assessed as reduction in glutamate-induced thallium flux
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 349.43, ALogP 4.24, HBA 4, HBD 0, PSA 40.46, QED 0.64
Compound (SMILES): O=C1C(Cl)=C(NCCO)C(=O)c2ccccc21
InChIKey: MNAMDFQYYYJMKZ-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 251.67, ALogP 1.1, HBA 4, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): CCNC(=O)c1ccc(Nc2nccc(N3C[C@@H]4C[C@H]3CN4C(=O)C3CC3)n2)cc1
InChIKey: CZGVOIWXXFYRBK-ROUUACIJSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using fluorescence labeled peptide as substrate and using 1 mM ATP level by microfluidic based mobility shift assay
Measurement: IC50 = 1738 nM (pChEMBL 5.760000228881836)
Descriptors: MW 406.49, ALogP 2.17, HBA 6, HBD 2, PSA 90.46, QED 0.76
Compound (SMILES): Cc1cc([C@@H]2CC[C@@H](Nc3ncc4c(n3)N(c3ccccc3Cl)CCO4)CO2)ccn1
InChIKey: CPDNCFLPZBNZCX-XLIONFOSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 16 to 18 hrs by sandwich ELISA
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 437.93, ALogP 4.7, HBA 7, HBD 1, PSA 72.4, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: GWCUTPKXYUYHMI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 393.77, ALogP 3.65, HBA 3, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): O=C(CCN[C@@H]1C[C@H]2CNC[C@H]2C1)Nc1sc2c(c1-c1nc3cc(-c4ccncc4)ccc3s1)CCNC2
InChIKey: GBENNBLDRLEDLS-AERCQKQUSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 544.75, ALogP 4.65, HBA 8, HBD 4, PSA 90.97, QED 0.27
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC
InChIKey: UJLSQRXUIIUPTR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 365.25 nM (pChEMBL 6.440000057220459)
Descriptors: MW 461.53, ALogP 3.34, HBA 10, HBD 3, PSA 126.24, QED 0.46
Compound (SMILES): CC1=C(C(=O)OC(C)C(F)(F)F)C(c2ccoc2)NC(=O)N1
InChIKey: NAKNTDGQZHUBEN-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 318.25, ALogP 2.4, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCOCC5)c4)c3C2)cc1C
InChIKey: UJCSDSDXMJZRJS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using PIP2 as substrate after 35 to 40 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.53, ALogP 3.4, HBA 8, HBD 1, PSA 85.29, QED 0.66
Compound (SMILES): CC1(c2ccc(S(N)(=O)=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2O)C1=O
InChIKey: INWUCWLQLOQFEL-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 421.41, ALogP 0.83, HBA 6, HBD 3, PSA 146.87, QED 0.48
Compound (SMILES): Cc1cccnc1N(C(=O)N1CCC(c2cnn3cccnc23)CC1)[C@@H]1CCCNC1
InChIKey: CSAZFNFHNZMQCE-LJQANCHMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 419.53, ALogP 2.99, HBA 6, HBD 1, PSA 78.66, QED 0.71
Compound (SMILES): CCNC(=O)c1ccc2c(N3CC[C@H](C(=O)N4CCn5c(nnc5C(F)(F)F)C4)[C@H](C)C3)c(Cl)cnc2c1
InChIKey: WCSFQZBUPMCWFF-ZBFHGGJFSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 549.99, ALogP 3.75, HBA 7, HBD 1, PSA 96.25, QED 0.53
Compound (SMILES): Fc1ccc(CC2CCN(c3nc4cnccc4nc3NC3CC3)CC2)c(F)c1.O=C(O)C(F)(F)F
InChIKey: PAEIONSBRFRRAM-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 395.46, ALogP 4.34, HBA 5, HBD 1, PSA 53.94, QED 0.7
Compound (SMILES): COc1cc(-c2nc(C)c(C)[nH]2)cc(OC)c1O
InChIKey: SVNNUCIFQDTAQE-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 248.28, ALogP 2.42, HBA 4, HBD 2, PSA 67.37, QED 0.87
Compound (SMILES): C=CC(=O)N1CCCC(n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: AZGPGOIEBOBKNI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.56, ALogP 4.56, HBA 7, HBD 1, PSA 86.27, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HFCIVCRSAFIQKA-MMOQIRONSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Inhibition of human sclerostin in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as sclerostin neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: EC50 = 60.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 2928.12
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: SCLCAVDKGIIDIR-VLSRZGDXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 3422.84
Compound (SMILES): CCn1c2ccc(-c3nc4c(C)c(C(=O)O)ccc4n3CCOC)cc2c2c(C)cccc21
InChIKey: YPAYXHHGODPPJE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4R assessed as inhibition of agonist-induced cAMP production by fluorescent cAMP tracer cAMP-d2 based FRET assay
Measurement: IC50 = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.53, ALogP 5.79, HBA 5, HBD 1, PSA 69.28, QED 0.36
Compound (SMILES): O=S(=O)(Nc1cnccc1O)c1cc(Cl)sc1Cl
InChIKey: SLSNOSPCTVDVJA-UHFFFAOYSA-N
Target: Protein S100-A9 (SINGLE PROTEIN), Homo sapiens
UniProt: P06702
Assay: Binding affinity to biotinylated recombinant human S100A9 expressed in Escherichia coli BL21 (DE3)/pET1120 (PLR757 ) assessed as inhibition of S100A9 binding to human IgGiFc tagged recombinant human RAGE incubated for 1 hr by AlphaScreen assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.2, ALogP 2.96, HBA 5, HBD 2, PSA 79.29, QED 0.91
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N(C)CCNC(=O)OC(C)(C)C)cc3n2)cc1Cl
InChIKey: JCHDOVSNXVZGJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 460.96, ALogP 4.63, HBA 7, HBD 1, PSA 77.33, QED 0.55
Compound (SMILES): COc1cc(OCC2CC2)c(-c2cn3ccc(N4CCCC4)cc3n2)cc1Cl
InChIKey: ZMCMVRFSAHKDBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 397.91, ALogP 5.05, HBA 5, HBD 0, PSA 39, QED 0.58
Compound (SMILES): CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21
InChIKey: YRDHKIFCGOZTGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant full length N-terminal GST -tagged human MST1 expressed in baculovirus infected Sf9 insect cells using KKSRGDYMTMQIG as substrate incubated for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 416.49, ALogP 2.29, HBA 8, HBD 2, PSA 121.52, QED 0.67
Compound (SMILES): COC(=O)c1sc2nc(C)c(C(C)=O)cc2c1N
InChIKey: JCMOTCGUAWLDRT-UHFFFAOYSA-N
Target: Urea transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97689
Assay: Inhibition of urea transporter B in Sprague-Dawley rat erythrocytes incubated for 6 mins by spectrophotometric analysis based erythrocyte lysis assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 264.31, ALogP 2.18, HBA 6, HBD 1, PSA 82.28, QED 0.66
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cn[nH]c3)cc2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: HBYKJNMFIPWPHO-UHFFFAOYSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.58, ALogP 4.93, HBA 6, HBD 2, PSA 78.84, QED 0.44
Compound (SMILES): CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(N)=O
InChIKey: IWSQEKSRDGBQEV-WIRAIIPOSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) expressed in CHO cells measured after 40 mins by 12G5 antibody competition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 2383.77
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)cccc3CC)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
InChIKey: WZMJTXKQKSEIAN-SFHVURJKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of GDP bound recombinant human His-tagged KRAS G12C/C118A mutant (1 to 169 residues) assessed as reduction in SOS1-mediated GDP/GTP nucleotide exchange by measuring the disruption between GDP-bound recombinant His-tagged KRAS G12C/C118A (1 to 169 residues) and Ras binding domain of GST-tagged c-RAF (1 to 149 residues) preincubated for 5 mins followed by SOS1 and GTP addition and further incubated for 30 mins by AlphaLISA assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 576.07, ALogP 5.29, HBA 7, HBD 1, PSA 91.56, QED 0.31
Compound (SMILES): CC(Nc1nc(-c2ccnn2C)nc2cnccc12)c1ccncc1
InChIKey: IJGJWWBUSDGYNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.38, ALogP 2.99, HBA 7, HBD 1, PSA 81.41, QED 0.62
Compound (SMILES): C[C@@H]1CN(c2c(C(F)F)cnc3c(F)c(Cl)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: DKXBXGRHAQFNCQ-NEPJUHHUSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 546.9, ALogP 5.08, HBA 6, HBD 0, PSA 67.15, QED 0.43
Compound (SMILES): C#CCOc1ccccc1-c1cc(-c2ccccc2OCC#C)nc(-c2ccccc2)n1
InChIKey: UHLFZHTXLHZRAT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 13780 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.48, ALogP 5.5, HBA 4, HBD 0, PSA 44.24, QED 0.37
Compound (SMILES): CCCS(=O)(=O)N1CCC(n2cc(-c3cccc(C(N)=S)c3)c3ccc(CNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc32)CC1
InChIKey: PEUSDEWQOXPYLH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 784.92, ALogP 3.42, HBA 10, HBD 3, PSA 190.21, QED 0.14
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)n1cc([C@@H](CCC(=O)O)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FSNNLLDHCCPTQQ-SZLNTEOVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [177Lu] PP-F11N from CCK2R (unknown origin) transfected in A431 cells incubated for 1 hr at 4 degree C followed by compound washout with PBS buffer using Lu3+ labeled compound by Cobra-2 gamma counter method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1409.52
Compound (SMILES): CC(C)N1CCC(Nc2nc(C3CCCCC3)nc3cc(C#CCN)c(F)cc23)CC1
InChIKey: BZHUDBDRJPBMIQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT1 (794 to 1294 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 423.58, ALogP 4.41, HBA 5, HBD 2, PSA 67.07, QED 0.71
Compound (SMILES): NCc1cccc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)n2)c1
InChIKey: ZOATTXXRBUVVPC-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 361.4, ALogP 3.09, HBA 4, HBD 3, PSA 105.31, QED 0.63
Compound (SMILES): CCN(C)CCCCOc1ccc2c(=O)c(-c3ccc(OC)cc3)coc2c1
InChIKey: PDZPHFZHBMTHPJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of human H3R expressed in methylhistamine-induced human H3-bla U2OS cells incubated for 30 mins by beta-lactamase complementation technology
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 381.47, ALogP 4.58, HBA 5, HBD 0, PSA 51.91, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCC3(CC2)CC3)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KJZSZXKVLYSZEX-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 352.4, ALogP 1.53, HBA 6, HBD 1, PSA 88.29, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(O)(c3ccc(Br)cc3)CC2)cc1
InChIKey: ZQLLUFSMXSIJQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant full length human carbonic anhydrase-1 assessed as reduction in CO2 hydration after 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 439.33, ALogP 2.22, HBA 4, HBD 2, PSA 100.7, QED 0.77
Compound (SMILES): O=C1NC[C@@H](COc2cc3[nH]c(C(=O)N[C@H](CO)c4ccc(C(=O)O)cc4)cc3cc2Cl)O1
InChIKey: HSLVBDMYOQHSSR-KBXCAEBGSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin)
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 473.87, ALogP 2.47, HBA 6, HBD 5, PSA 149.98, QED 0.34
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O
InChIKey: STMYECDZQZYEQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 427.81, ALogP 2.52, HBA 7, HBD 0, PSA 65.06, QED 0.63
Compound (SMILES): COc1cccc(-n2cc(-c3ccccc3S(=O)(=O)c3ccc(C(=O)O)cc3)nn2)c1OC
InChIKey: QTHYHYHZUPXOLE-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.49, ALogP 3.48, HBA 8, HBD 1, PSA 120.61, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1
InChIKey: LTEDLCRFOMFLOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Covalent inhibition of N-terminal GST-fused human BTK (2-659(end) amino acids) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate incubated for 90 mins by microfluidic off-Chip Mobility Shift Assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.48, ALogP 5.39, HBA 6, HBD 3, PSA 102.16, QED 0.34
Compound (SMILES): CCn1c(=O)n(Cc2cc(C)on2)c(=O)c2cc(S(=O)(=O)NC3(CF)CC3)ccc21
InChIKey: KFMMUYOIQZVTHD-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of PARG in human HeLa cells assessed as induction of MMS-induced PAR chains preincubated for 1 hr followed by MMS addition and measured after 30 to 120 mins by Alexafluor 488-conjugated secondary antibody and Hoechst 33342 staining based assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 436.47, ALogP 1.31, HBA 8, HBD 1, PSA 116.2, QED 0.6
Compound (SMILES): O=C(COc1ccc2ccccc2c1)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIKey: DLZLKZTWFPTPQV-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged recombinant EPAC1 CNBD (169 to 318 residues) (unknown origin) expressed in Escherichia coli BL21 Star (DE3) incubated for 4 hrs by 8-NBD-cAMP competition binding assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 404.38, ALogP 2.77, HBA 6, HBD 1, PSA 115.61, QED 0.5
Compound (SMILES): CC(=O)OC[C@](C)(OC(C)=O)[C@H]1C[C@@H](OC(C)=O)[C@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-VFSWFUIWSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of ACAT2 in human HepG2 cells using NBD22-labeled sterol as substrate incubated for 6 hrs by fluorescence based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccc(F)cc1
InChIKey: NMKIACQDOHUVIS-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux pre-incubated for 30 mins before Hoechst 33342 addition and measured for 120 mins by microplate reader analysis
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 370.43, ALogP 5.09, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCC(C(F)(F)F)CC1
InChIKey: PYGKMLPLADYTJA-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.33, ALogP 1.62, HBA 6, HBD 1, PSA 88.29, QED 0.73
Compound (SMILES): Cc1ccc(CNCCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)s1
InChIKey: INMQADBFHDKUSO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 469.66, ALogP 4.55, HBA 8, HBD 3, PSA 78.94, QED 0.35
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc(C)cc(-c2cnc3cnccn23)c1
InChIKey: XUGMUVAFXHEOFI-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 500.52, ALogP 7.21, HBA 4, HBD 1, PSA 59.29, QED 0.28
Compound (SMILES): C[C@@H](CN(C)C)c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4c(O)cccc4c23)cc1
InChIKey: HGRYGMNBFXHNQD-ZDUSSCGKSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 422.91, ALogP 5.08, HBA 4, HBD 3, PSA 76.56, QED 0.4
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: YSTUULJASVKLKC-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.49, ALogP 1.45, HBA 7, HBD 1, PSA 113.42, QED 0.77
Compound (SMILES): COc1cc2nccc(Oc3ccc(NC(=O)NS(=O)(=O)Cc4ccc(F)cc4)cc3)c2cc1OC
InChIKey: SAHUVNQKMFSBKT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 34.45 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.53, ALogP 4.83, HBA 7, HBD 2, PSA 115.85, QED 0.35
Compound (SMILES): COc1ccc(C2=NN(c3nc(-c4cccc(Br)c4)cs3)C(c3ccccc3O)C2)cc1
InChIKey: UHWOWIVGDIVGKS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 preincubated for 10 mins followed by Mca-PLGL-Dpa-AR-NH2 substrate addition and measured for 5 mins by fluorescence assay
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 506.43, ALogP 6.64, HBA 6, HBD 1, PSA 57.95, QED 0.33
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.CCN(CC)CC.O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: DHGPQRLBRWSFCA-BYBAJSHNSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29994
Assay: Displacement of [3H]-IP3 from IP3R1 in Wistar rat cerebellar membrane measured after 5 mins by liquid scintillation counting method
Measurement: Kd = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.09, ALogP -2.87, HBA 9, HBD 8, PSA 249.97, QED 0.19
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)n([C@H]2CC[C@H](O)CC2)c(=O)n3C)c(C)c1
InChIKey: MFVOIPKDSOFMQO-HDJSIYSDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins followed by substrate addition and measured after 40 mins TR-FRET assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 383.45, ALogP 2.67, HBA 8, HBD 2, PSA 94.2, QED 0.72
Compound (SMILES): O=C(N1CCCN(Cc2ccc(OCc3ccccc3)cc2)CC1)n1cccn1
InChIKey: RUUQMGJIRUHOJH-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibition of FP-rhodamine probe binding to FAAH in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 390.49, ALogP 3.64, HBA 5, HBD 0, PSA 50.6, QED 0.67
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QRLYKNQZWPOZIX-WBBQHAIASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 860.22, ALogP 9.35, HBA 7, HBD 3, PSA 150.08, QED 0.11
Compound (SMILES): Cc1cc(C(=O)N[C@H](COCc2ccccc2)C(=O)O)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: DUEMQBANHWVZLU-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 577, ALogP 4.93, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O)[C@@H](C)CC)C(C)C
InChIKey: IZTUXLYXZVFVLQ-OAKHTRDSSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 2068.33
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4ccc(OC(C)C)nc4)cc3s1)CCNC2
InChIKey: CROKYWSMMPHJIW-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.74, ALogP 5.08, HBA 9, HBD 3, PSA 97.4, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O)[C@@H](C)O
InChIKey: PHFGBBWHGFBSSB-HXRLYJBCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1587.76
Compound (SMILES): Cc1c(C(=O)N2CCN3CCC[C@H]3C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KDXJRPTYKJFHPJ-ZDUSSCGKSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.71
Compound (SMILES): Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2nccnc2c1
InChIKey: JLIOVJMVVZJXQH-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant His6-tagged MAT2A (unknown origin) expressed in SF9 insect cells using L-Met as substrate preincubated for 60 mins followed by substrate and ATP addition and measured after 60 mins by spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.48, ALogP 5.28, HBA 5, HBD 1, PSA 75.94, QED 0.42
Compound (SMILES): O=C(O)c1nonc1NCn1nnnc1Cc1ccccc1
InChIKey: PUTXFHUYYIJFOM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5B (SINGLE PROTEIN), Homo sapiens
UniProt: P51692
Assay: Binding affinity to MBP-tagged recombinant STAT5b-SH2 domain (unknown origin) using carboxyfluoresceine-labeled phosphotyrosine octapeptide incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 301.27, ALogP 0.41, HBA 9, HBD 2, PSA 131.85, QED 0.66
Compound (SMILES): CCOCn1c(C(=O)c2cccc(-c3ccccc3)c2)cc(=O)n(O)c1=O
InChIKey: GBSPWMMPHCLIOU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS-1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 366.37, ALogP 2.14, HBA 7, HBD 1, PSA 90.53, QED 0.53
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3n[nH]cc3NC(=O)c3c(Cl)cccc3Cl)cc2)c1.O=C(O)C(F)(F)F
InChIKey: NAGPRCAXXKTFSA-OAZHBLANSA-N
Target: Cyclin-dependent kinase 14/Cyclin-Y (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8ND76
Assay: Inhibition of recombinant GST-tagged human full length CDK14/cyclin Y (2 to end residues) preincubated for 30 mins by Lantha screen eu binding assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 620.5, ALogP 5.53, HBA 6, HBD 5, PSA 148.32, QED 0.15