lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cc(NS(=O)(=O)c2ccccc2)cc2c(C(N)=O)c(NC(=O)C3CC3)sc12
InChIKey: UTCDALCXQDRSJR-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant Aurora A (unknown origin) using TAMRA-PKAtide as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 457.58, ALogP 4.27, HBA 5, HBD 3, PSA 118.36, QED 0.49
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccccc1
InChIKey: RGXLZUOJOVUHAT-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.16, ALogP 3.71, HBA 2, HBD 1, PSA 38.33, QED 0.94
Compound (SMILES): CC(C)(C)c1ccc(-c2cccc(COc3ccc(C#CC(=O)O)cc3)c2)cc1
InChIKey: CKHQDRIUIWFXRY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.48, ALogP 5.67, HBA 2, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): CC(C)Cc1ccc(S(=O)(=O)Nc2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1
InChIKey: SSZHAOLXDMZGQV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Binding affinity to human partial length BRPF1 (E627 to G740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 470.6, ALogP 2.84, HBA 7, HBD 1, PSA 93.41, QED 0.56
Compound (SMILES): COc1ccc(C(C/C=C/CN2CCCC(C(=O)O)C2)c2ccc(OC)cc2)cc1
InChIKey: IIXMGYFUVJQBED-ONEGZZNKSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 409.53, ALogP 4.58, HBA 4, HBD 1, PSA 59, QED 0.61
Compound (SMILES): Nc1sc2ccccc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIKey: SHZMAXSIYKVWTC-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 326.32, ALogP 5.39, HBA 3, HBD 2, PSA 38.05, QED 0.62
Compound (SMILES): O=C(COCc1ccccc1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: ALGPMTGRAJFPJX-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 551.09, ALogP 6.18, HBA 5, HBD 0, PSA 50.08, QED 0.23
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccccc4)SC3)cc2[nH]1
InChIKey: PNJQHHXWPZEHTA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 337.41, ALogP 2.45, HBA 5, HBD 3, PSA 85.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: JUMLIGNXGODMQQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 441.42, ALogP 2.71, HBA 7, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): O=C(O)CC[C@H](NC(=O)N[C@@H](CCCC(=O)Nc1ccc(F)nc1)C(=O)O)C(=O)O
InChIKey: OAJLMFWIFAWMDP-QWRGUYRKSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Displacement of [18F]PSMA-1007 from human PSMA expressed in human LNCaP cells by competitive binding assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 428.37, ALogP 0.4, HBA 6, HBD 6, PSA 195.02, QED 0.26
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(Cl)c2)n1)C1CC1
InChIKey: MUAWGTSYRLJHHM-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.89, ALogP 4.61, HBA 5, HBD 2, PSA 62.73, QED 0.76
Compound (SMILES): CCOc1cc2c(Nc3ccc(F)c(Cl)c3)c(N)oc2c(-c2ccccc2)n1
InChIKey: IFWVLGPLNBTTFN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.84, ALogP 6.01, HBA 5, HBD 2, PSA 73.31, QED 0.43
Compound (SMILES): O=C1c2ncccc2C(=O)c2[nH]c(-c3ccccn3)nc21
InChIKey: VZNBSCPGDFNGMF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 276.25, ALogP 1.64, HBA 5, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3ccccc3)o2)n1
InChIKey: JHNYDKWHURULDA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 70300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 266.3, ALogP 3.45, HBA 4, HBD 0, PSA 48.03, QED 0.71
Compound (SMILES): Clc1cccc(Cn2cnc(-c3cc4[nH]nnc4cn3)c2)c1
InChIKey: WLHOJGUAXPKUMX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 310.75, ALogP 2.92, HBA 5, HBD 1, PSA 72.28, QED 0.63
Compound (SMILES): O=C(O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
InChIKey: KVJHJSIBAQZAOQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) by FRET assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 605.84, ALogP 6.09, HBA 8, HBD 2, PSA 121.81, QED 0.25
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CC3)CC1)cn2C
InChIKey: MMIAPZBOJFPDKJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.54, ALogP 4.12, HBA 5, HBD 1, PSA 91.02, QED 0.66
Compound (SMILES): N#Cc1ccnc(N2C(=O)[C@@H](O)C[C@H]2CC(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)n1
InChIKey: LNFHKGBOZWRFAD-OPHFCASCSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in conversion of alpha-KG to D2-HG after 60 mins in presence of NADPH by diaphorase/resazurin coupled fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 630.99, ALogP 3.82, HBA 7, HBD 2, PSA 139.52, QED 0.36
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1ccccn1
InChIKey: VPYIBVZWTOMGGV-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 248.67, ALogP 2.77, HBA 3, HBD 2, PSA 66.91, QED 0.8
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CN=[N+]=[N-])CC12CC2
InChIKey: XHYWZSFCPCGCCZ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 326.36, ALogP 1.7, HBA 5, HBD 1, PSA 113.88, QED 0.52
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1
InChIKey: HEVZBNRRBCMZSY-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 399.49, ALogP 4.51, HBA 5, HBD 0, PSA 39, QED 0.5
Compound (SMILES): COCC1c2c(-c3ccncc3)c(-c3cccc(C)n3)nn2CC1(C)C
InChIKey: RUUMQGIGKGSSDJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 348.45, ALogP 4.09, HBA 5, HBD 0, PSA 52.83, QED 0.71
Compound (SMILES): Cc1nn(-c2cc(C(=O)O)ccn2)c(O)c1C
InChIKey: ZTSZMVPLKHSHGA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 233.23, ALogP 1.29, HBA 5, HBD 2, PSA 88.24, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: LKHBLJXMYCTBJQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 591.62, ALogP 4.15, HBA 8, HBD 3, PSA 129.96, QED 0.18
Compound (SMILES): FC(F)(F)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: PLCJHAPDBYLXRZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 483.3, ALogP 5.08, HBA 7, HBD 2, PSA 88.51, QED 0.49
Compound (SMILES): O=C(C1CCOCC1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(C4CC4)cn23)CC1
InChIKey: PXYUKCWYVDFUPZ-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 479.02, ALogP 4.6, HBA 5, HBD 0, PSA 50.08, QED 0.54
Compound (SMILES): CCOc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: LAKMWFOKGWVCCU-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 341.31, ALogP 3.24, HBA 6, HBD 0, PSA 56.49, QED 0.73
Compound (SMILES): O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: SMCWUBAJDPUTDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]-spiperone from dopamine D2 receptor in rat striatum homogenates after 30 mins by liquid scintillation counting
Measurement: Ki = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 472.42, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(N[C@H]2CCC[C@H]2O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: UHUHOBBXPQIHRY-SCDSUCTJSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.43, ALogP 3.49, HBA 7, HBD 3, PSA 95.85, QED 0.67
Compound (SMILES): CC(C)N1CCCN(CC(C)(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: PUBJUFBGVSMILN-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 9778 nM (pChEMBL 5.010000228881836)
Descriptors: MW 451.54, ALogP 3.48, HBA 4, HBD 1, PSA 65.78, QED 0.65
Compound (SMILES): CO/N=C(\c1ccccc1)n1c(C)cc(=O)[nH]c1=O
InChIKey: GMQPDGAWQVDCTI-NTCAYCPXSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 85600 nM (pChEMBL 4.070000171661377)
Descriptors: MW 259.27, ALogP 0.7, HBA 5, HBD 1, PSA 76.45, QED 0.49
Compound (SMILES): CNS(=O)(=O)Nc1nnc2cc(OCC3CCCCC3)c(C3CC3)cn12
InChIKey: JMBQNOWACUWFKX-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of inactivated state of recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit assessed as decrease in sodium current amplitude at -60 mV holding potential by PX automated voltage clamp method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.49, ALogP 2.44, HBA 6, HBD 2, PSA 97.62, QED 0.77
Compound (SMILES): CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)C2c2ccccc2)C1=O
InChIKey: PIIVVTRBTKDCRV-UHFFFAOYSA-N
Target: Casein kinase II alpha/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P67870
Assay: Inhibition of human CK2-alpha/beta expressed in Escherichia coli BL21(DE3) using RRRDDDSDDD peptide as substrate after 15 mins by capillary electrophoresis method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 448.56, ALogP 5.63, HBA 6, HBD 2, PSA 113.41, QED 0.33
Compound (SMILES): O=C1/C(=C/c2cccc(Cl)c2)NS(=O)(=O)c2ccccc21
InChIKey: GMWQZGGGUCOTDS-LCYFTJDESA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in African green monkey COS7 cell membranes using CDP-star as substrate pretreated for 5 to 10 mins followed by substrate addition and measured after 15 to 20 mins by spectrophotometric method
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.77, ALogP 2.86, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2C)[nH]c2c1cc(O)c1ccccc12
InChIKey: GPALORVAXDXFEO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human peripheral blood neutrophils using arachidonic acid as substrate preincubated for 15 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 345.4, ALogP 5.18, HBA 3, HBD 2, PSA 62.32, QED 0.5
Compound (SMILES): Cc1ccccc1Cn1c(-c2ccncc2)nc2c1C(=O)c1ccccc1C2=O
InChIKey: AKFPJIBKIZOJAU-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO using L-Trp as substrate after 75 mins by UV absorption analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 4.08, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): Cc1cc(CO)cc(Cc2cnc(C)nc2N)c1
InChIKey: PJOPFGWSBVDQIW-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 243.31, ALogP 1.76, HBA 4, HBD 2, PSA 72.03, QED 0.86
Compound (SMILES): O=C(c1ccc(-c2ccc3[nH]ccc3c2)s1)c1cc(F)c(F)c(O)c1F
InChIKey: PDZDSJHULKVPPZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 373.36, ALogP 5.25, HBA 3, HBD 2, PSA 53.09, QED 0.38
Compound (SMILES): O=C(O)C#Cc1ccc(OCc2cccc(-c3ccccc3OC(F)(F)F)c2)cc1
InChIKey: QPLHNTLJFOOHJX-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in intracellular calcium flux measured for 120 secs by calcium-5 dye based assay
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 412.36, ALogP 5.27, HBA 3, HBD 1, PSA 55.76, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)CCC2N1CCC(N(C)C(=O)N[C@@H](C)c2ccc(C#CC3CC3)c(Cl)c2Cl)CC1
InChIKey: KOOYRHMXKJUKGV-SVQMELKDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at recombinant human GHSR1a expressed in HEK293 cells assessed as inhibition of ghrelin-induced intracellular calcium release incubated for 20 secs and measured after 2 mins by FLIPR assay
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.54, ALogP 6.92, HBA 2, HBD 1, PSA 35.58, QED 0.44
Compound (SMILES): COCC1(c2ccc(-c3c(-c4cc(C(=O)O)ccn4)ncn3C)cc2)CC1
InChIKey: IGZZKOJEHRREEV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 363.42, ALogP 3.53, HBA 5, HBD 1, PSA 77.24, QED 0.72
Compound (SMILES): O=C(O)c1ccc(-c2ccc(-n3ccnc3)cc2)c(Cl)c1
InChIKey: CLDFTHMCSIKFBO-UHFFFAOYSA-N
Target: Alcohol dehydrogenase class-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P11766
Assay: Inhibition of human GSNOR assessed as reduction in NADH consumption after 3 mins by spectrophotometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 298.73, ALogP 3.89, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): O=C(C1CC1)C1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: FKGNQAGTJGZCFA-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 470.02, ALogP 6.51, HBA 4, HBD 0, PSA 37.61, QED 0.32
Compound (SMILES): CCCCCc1cc2c(c(OS(=O)(=O)c3ccc(C)cc3)c1)[C@@H]1[C@H](O)C(C)=CC[C@H]1C(C)(C)O2
InChIKey: DRUFUMSJTHQNCK-AVPJRLCVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55,940 from recombinant human full length CB1 receptor expressed in HEK293 cell membranes after 90 mins by topcount method
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 484.66, ALogP 6.08, HBA 5, HBD 1, PSA 72.83, QED 0.29
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN)NC(=O)c2ccc(-c3ccccc3)cc2)[C@@H](C)O)Cc2cn(nn2)CCO[C@@H]2C[C@@H]3OB1O[C@@H]3C2
InChIKey: GCAVXKMNPPRXME-LRVNFZLASA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Inhibition of Escherichia coli type 1 signal peptidase lepB preincubated for 10 mins followed by Dabcyl-VGGTATAYGAFSRPGLE-(EDANS)-OH substrate addition measured after 2 hrs by FRET based assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 801.71
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(=O)O
InChIKey: OVEVKHHIEURDIP-RKDXNWHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 396.37, ALogP 3.05, HBA 7, HBD 3, PSA 112.92, QED 0.65
Compound (SMILES): Fc1ccc(Cn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)c(F)c1
InChIKey: LABVGZXSSYPADP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 406.32, ALogP 4.08, HBA 5, HBD 1, PSA 72.28, QED 0.52
Compound (SMILES): Cc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12
InChIKey: BYUAPXZEZUYLJI-QGZVFWFLSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1 (unknown origin) expressed in Sf9 cells using histone H1 derived biotinylated peptide and 33P-ATP incubated for 1 hr by liquid scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.47, ALogP 2.02, HBA 7, HBD 2, PSA 92.63, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1noc2cc(OCC34CC5CC(CC(C5)C3)C4)c(Cl)cc12
InChIKey: LAAFHEWSOGBVCR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from recombinant human NaV1.7 expressed in HEK293 cell membranes coexpressing Nav beta1 subunit after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 410.92, ALogP 4.45, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)c2cnc(SC)nc2N2CCN(CCO)CC2)cc1OC
InChIKey: BDDPYIIWSDYSSW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 433.53, ALogP 1.58, HBA 9, HBD 2, PSA 100.05, QED 0.47
Compound (SMILES): Cc1cccc(C(=O)n2cc(-c3cccnc3)c3cccnc32)c1
InChIKey: YLDOWFKEAQFSLY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 313.36, ALogP 4.1, HBA 4, HBD 0, PSA 47.78, QED 0.56
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc2c(N)noc2c1)C(C)C
InChIKey: WCDKGKATGXTFFV-QGCAEFKLSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 using pGlu-Arg-Thr-Lys-Arg-AMC peptide as substrate by spectrofluorometry
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1041.35
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)c1
InChIKey: MYGPNOIWNUFXSX-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 351.36, ALogP 2.71, HBA 5, HBD 2, PSA 93.31, QED 0.74
Compound (SMILES): CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: JMZQHYDZZKGGMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 418.45, ALogP 1.53, HBA 5, HBD 2, PSA 94.88, QED 0.5
Compound (SMILES): O=C1c2ccccc2C(=O)c2[nH]c(-c3ccncc3)nc21
InChIKey: JPUCOGDXXYKWDM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 using D-Trp as substrate
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 275.27, ALogP 2.25, HBA 4, HBD 1, PSA 75.71, QED 0.58
Compound (SMILES): Cc1[nH]nc(N)c1-c1cccc(Cl)c1
InChIKey: HOORSUWNFBFXET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 93400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 207.66, ALogP 2.62, HBA 2, HBD 2, PSA 54.7, QED 0.76
Compound (SMILES): CCNC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: RLXXRNAVTDWISC-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.89, ALogP 3.24, HBA 5, HBD 1, PSA 58.87, QED 0.72
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(Cl)cc(C#N)c1O
InChIKey: UZHYOQIPXIGDHF-KPKJPENVSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant His-tagged and SUMO-tagged Trypanosoma alternative oxidase expressed in Escherichia coli Rosetta2 using 1-ubiquinol as substrate measured over 6 mins by spectrophotometric method
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 305.8, ALogP 4.86, HBA 3, HBD 2, PSA 64.25, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccc2)c1
InChIKey: PPIDDTTURUJDTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 409.3 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.39, ALogP 1.4, HBA 4, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1cc(F)ccc1O
InChIKey: BNPQTSKBDWWVKF-FNORWQNLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 258.25, ALogP 3.13, HBA 3, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3C(=O)CN2c2ncc(-c3ccc(OC)c(OC)c3)cn2)o1
InChIKey: MXRCTQYKTXQWTH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of full length recombinant human N-terminal GST-tagged PDE5A1 expressed in baculovirus infected sf9 cells using FAM-cyclic-3',5-GMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 494.55, ALogP 5.59, HBA 7, HBD 1, PSA 93.48, QED 0.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(C)=O)C(=O)NCc1cn([C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)nn1
InChIKey: IVXVAQIIVMKYGT-FBTQSVADSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Reversible competitive inhibition of human cathepsin S using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity at pH 5.5 preincubated for 30 mins followed by substrate addition
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1615.85
Compound (SMILES): O=[N+]([O-])c1ccc(N[C@H]2C[C@@H]2c2ccccc2)o1
InChIKey: VXHBFKRVNMJZPH-MNOVXSKESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 244.25, ALogP 3.16, HBA 4, HBD 1, PSA 68.31, QED 0.66
Compound (SMILES): O=c1cc(Sc2ccc(-c3ccc(O)cc3)cc2)[nH]c(=O)n1O
InChIKey: MBXVAZICFZAFMX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.35, ALogP 2.3, HBA 6, HBD 3, PSA 95.32, QED 0.51
Compound (SMILES): Cc1c(OCC(O)CO)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: AEAOPPHJQXFHPG-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of TPR-tagged met (unknown origin) expressed in mouse BAF3 cells assessed as inhibition of cell proliferation after 72 hrs by MTT assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 553.52, ALogP 3.2, HBA 9, HBD 4, PSA 147.31, QED 0.22
Compound (SMILES): COc1ccccc1-n1nc(C2CCOCC2)cc1-c1ccc(Cl)cc1
InChIKey: FVDPIHFYLDOQMM-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 (unknown origin) expressed in HEK293 cells assessed as decrease in KCl depolarization-induced Ca2+ influx measured for 5 mins by fluorescence based FDSS assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.86, ALogP 5.1, HBA 4, HBD 0, PSA 36.28, QED 0.64
Compound (SMILES): CN(c1ccc(-c2cc3ccccc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIKey: IUIYZTQPJTUDPK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 390.53, ALogP 4.75, HBA 5, HBD 2, PSA 61.28, QED 0.68
Compound (SMILES): CC(O)(CN1CCCN(C2CCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: ATFVOFZNOWKLOI-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 4985 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.55, ALogP 3.63, HBA 4, HBD 1, PSA 65.78, QED 0.63
Compound (SMILES): Cc1ccc(Cl)c(-c2ncnc3c2cnn3CCN2CCCCC2)c1
InChIKey: SNVSKDGQHZGSDF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 355.87, ALogP 3.94, HBA 5, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1cccc(C(=O)NCCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)c1
InChIKey: UVINKHRZZLXQRP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length HDAC1 using fluorogenic substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 632.7 nM (pChEMBL 6.199999809265137)
Descriptors: MW 597.41, ALogP 3.9, HBA 9, HBD 6, PSA 179.79, QED 0.04
Compound (SMILES): CN(C)c1ccc(-c2cn3c(n2)CCC3)cc1CNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: KMARVDJMQLSDNW-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 443.38, ALogP 4.73, HBA 4, HBD 1, PSA 50.16, QED 0.6
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1
InChIKey: CVLLFOIHIVQCKW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 523.58, ALogP 0.62, HBA 10, HBD 2, PSA 145.78, QED 0.32
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)N(C)Cc3cnn(-c4ccccc4)c3)ccc21
InChIKey: WOECCYJDFDPEPV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human partial length BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 2.17, HBA 6, HBD 1, PSA 92.99, QED 0.52
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)nc2c1C(C)(C)CN2C1CC(F)(F)C1
InChIKey: LBOXWECSMBRWQZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 469.54, ALogP 4.66, HBA 8, HBD 2, PSA 80.13, QED 0.54
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CNC(C)=O)c(C3CC3)cc12
InChIKey: YWOVBYYPFBFFJY-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV RNA polymerase
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 381.41, ALogP 3.51, HBA 4, HBD 2, PSA 84.23, QED 0.71
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)cc2)cc1
InChIKey: RRCSJXJNTIZFGN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 500.57, ALogP 4.86, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): C=CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIKey: SMEPVPADKVWYEB-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 464.53, ALogP 1.28, HBA 7, HBD 3, PSA 129.89, QED 0.53
Compound (SMILES): Cn1cc(CC(=O)NCCC2CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: YMWXRPAGHCBLJY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human serum BuChE using butyrylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 389.54, ALogP 4.14, HBA 3, HBD 1, PSA 37.27, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: OWYNJHSTUCAULD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 487.95, ALogP 4.52, HBA 8, HBD 2, PSA 124.75, QED 0.35
Compound (SMILES): CN(CCn1cnc(-c2cc(C(=O)O)ccn2)c1)Cc1ccc(F)cc1
InChIKey: XBGIGBHCVFRAGP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 354.39, ALogP 2.91, HBA 5, HBD 1, PSA 71.25, QED 0.71
Compound (SMILES): c1ccc(Oc2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: BQEFHNXDQSRGAO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 408.47, ALogP 4.77, HBA 6, HBD 1, PSA 81.51, QED 0.42
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C#N)CC3)ccc2n(C)c1=O
InChIKey: GSLXEMUKIRRVQR-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.36, ALogP -0.43, HBA 7, HBD 1, PSA 113.96, QED 0.82
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1
InChIKey: XUQLNLHUKXZSFE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 453, ALogP 4.13, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)N(CCCCN1C/C(=N\NC(=S)N(C)C)c3ccccc31)CC2
InChIKey: BYZLKBXRKFWFHW-SZXQPVLSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in MDCK-MDR1 cells assessed as calcein cell accumulation after 30 mins by spectrofluorimetry
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 495.65, ALogP 3.14, HBA 6, HBD 1, PSA 69.64, QED 0.34
Compound (SMILES): CC(C)C(c1ccccc1)n1cnc(-c2cc(-c3nn[nH]c3C(F)(F)F)ccn2)c1
InChIKey: OAHACOXPLGQGIK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 412.42, ALogP 4.99, HBA 5, HBD 1, PSA 72.28, QED 0.5
Compound (SMILES): Nc1nc(OCc2ccccc2F)c2nn[nH]c2n1
InChIKey: LIARTABBZPEAHN-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 260.23, ALogP 1.05, HBA 6, HBD 2, PSA 102.6, QED 0.73
Compound (SMILES): Fc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: ATVTVJOFRTZKIA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant full length PI3K p85alpha/p110alpha H1047R mutant (unknown origin) expressed in baculovirus infected sf9 cells using PIP2 as substrate preincubated for 10 mins followed by ATP addition and measured after 45 mins by HTRF assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.26, ALogP 4.29, HBA 4, HBD 0, PSA 52.06, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1O
InChIKey: LJTQVIFOJANPHH-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.58, ALogP 4.06, HBA 2, HBD 2, PSA 49.33, QED 0.87
Compound (SMILES): Nc1ccc(Cl)c(OCc2ccccn2)c1
InChIKey: YBBWQEUGDJCNLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.69, ALogP 2.9, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: LRZOERAKOBKQJP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human H4 cells harboring APP695 K595N/M596L swedish mutant after 24 hrs by AlphaLisa assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.97, ALogP 5.68, HBA 8, HBD 2, PSA 80.13, QED 0.36
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1N([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: WATRDCNSMTWFBL-TZNXUKFXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 536.6, ALogP 0.4, HBA 8, HBD 5, PSA 173.7, QED 0.3
Compound (SMILES): Cc1ccc(CCn2cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c2)cc1
InChIKey: LVTPIPCJSJQBGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 398.39, ALogP 4.3, HBA 5, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): CC(Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1)c1ccccc1
InChIKey: GBJNSFXBUOTPIV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 449.89, ALogP 5.34, HBA 6, HBD 1, PSA 86.47, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(=O)n(C(C)C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: LDDDGIHXYBWEAR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21insect cells using poly (4:1 Glu, Tyr) as substrate measured after 1 hr by ELISA
Measurement: IC50 = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 570.65, ALogP 3.15, HBA 11, HBD 2, PSA 126.62, QED 0.24
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCc3cccc(Cl)c3)cc2)n(CCC)c1=O
InChIKey: LACDZBUEWBNRRO-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 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 593.13, ALogP 3.98, HBA 9, HBD 1, PSA 103.39, QED 0.27
Compound (SMILES): Cn1ccc2c(Oc3ccc(NC(=O)c4cc5cccnc5n(-c5ccc(F)cc5)c4=O)cc3)ccnc21
InChIKey: MZFRNRYVIPHDJN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMET (unknown origin) using poly(Glu,Tyr) 4:1 substrate after 30 mins by HTFR analysis
Measurement: IC50 = 21.76 nM (pChEMBL 7.659999847412109)
Descriptors: MW 505.51, ALogP 5.46, HBA 7, HBD 1, PSA 91.04, QED 0.34
Compound (SMILES): CNCc1ccc(-c2nc3c(C(N)=O)cc(F)cc3[nH]2)s1
InChIKey: NBVFKEHFDGGDFT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human PARP2 using histone as substrate after 1.5 hr in presence of NAD+ by ELISA
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 304.35, ALogP 2.25, HBA 4, HBD 3, PSA 83.8, QED 0.69