lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2cc(-c3ccccc3Br)oc12
InChIKey: ZOGYLKKKWVHIJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): CN1CCC2(CC1)CN(Cc1ccc(C(=O)NO)s1)c1ccccc12
InChIKey: BWDISBLARZZBPV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged full length HDAC1 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 357.48, ALogP 2.85, HBA 5, HBD 2, PSA 55.81, QED 0.66
Compound (SMILES): COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)CC1
InChIKey: DBMJLMRXUPEGND-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.43, ALogP 1.93, HBA 6, HBD 0, PSA 68.31, QED 0.81
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3ccc(OCCCCCC(=O)NO)cc3)ncc2C)cc1
InChIKey: FSLUEQJJIBVKMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using poly(Glu:Tyr)(4:1) as substrate preincubated for 20 mins followed by [gamma33P]ATP addition measured after 120 mins by ion exchange filter paper method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 463.54, ALogP 4.6, HBA 7, HBD 4, PSA 125.47, QED 0.19
Compound (SMILES): O=C(Nc1ncnc2c1cnn2CCN1CCCCC1)NC12CC3CC(CC(C3)C1)C2
InChIKey: OHDSERAUEDNIPZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 423.57, ALogP 3.4, HBA 6, HBD 2, PSA 87.97, QED 0.77
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)C(F)F)[C@H]1NC(C)=O
InChIKey: BGFKCPOFMGHRPE-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 362.37, ALogP 1.23, HBA 4, HBD 3, PSA 104.73, QED 0.6
Compound (SMILES): Cc1cc(-c2nc(NC3CC(F)(F)C3)nc(NC3CC(F)(F)C3)n2)no1
InChIKey: JWLFPLOMUNYBLN-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 372.33, ALogP 3.25, HBA 7, HBD 2, PSA 88.76, QED 0.78
Compound (SMILES): CNCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: DHFUNDAWHJTJIR-JUKXBJQTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-222 as substrate by spectrophotometric method
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 434.95, ALogP 2.79, HBA 7, HBD 1, PSA 78.68, QED 0.56
Compound (SMILES): N#Cc1c(N)[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: PAOATYUTLBQHTL-UHFFFAOYSA-N
Target: Arsenite methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBK9
Assay: Inhibition of human AS3MT using NaAsO2 as substrate preincubated for 30 minutes followed by substrate addition measured after 90 mins in presence of SAM
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 263.3, ALogP 3.2, HBA 3, HBD 2, PSA 74.83, QED 0.76
Compound (SMILES): Fc1ccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)cc1
InChIKey: CNSJERKTTMOZOG-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 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): Cn1nnc(O)c1C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: DUTHWRGMRSDPEI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKKbeta using ERLLDDRHDSGLDSMKDEE as substrate after 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.21, ALogP 2.81, HBA 5, HBD 2, PSA 80.04, QED 0.81
Compound (SMILES): CNc1nc2ccccc2n1-c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: DCJDLXVIGGSDFH-KGLIPLIRSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of recombinant human full length ATR/ATRIP expressed in mammalian expression system using c-Myc-tagged p53 as substrate incubated for 15 mins followed by substrate addition measured after 25 to 35 mins by TR-FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 472.57, ALogP 2.12, HBA 10, HBD 1, PSA 111.47, QED 0.61
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCN3CCCC3)cc2)n(CCC)c1=O
InChIKey: LQACDMXCPWZWLJ-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 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 579.75, ALogP 2.61, HBA 10, HBD 1, PSA 106.63, QED 0.29
Compound (SMILES): O=C(CN1CCCCC1)Nc1ccc2oc(-c3ccco3)nc2c1
InChIKey: YJKSXILGDKVDBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 1 hr by TopCount microplate scintillation counting method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 325.37, ALogP 3.51, HBA 5, HBD 1, PSA 71.51, QED 0.79
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: FMGISWWLDRRGGX-VBUOKMFZSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 792.89, ALogP 3.09, HBA 9, HBD 7, PSA 227.28, QED 0.08
Compound (SMILES): Nc1nc2oc3ccc(C4CCCC4)cc3c(=O)c2cc1C(=O)O
InChIKey: IFNUUMBKQALSBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of human TBK1 (1 to 657 residues) expressed in Baculovirus infected SF9 insect cells using myelin basic protein as substrate in presence of [gamma-33P]-ATP by radiometric kinase assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 324.34, ALogP 3.28, HBA 5, HBD 2, PSA 106.42, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)c3cc4c(C(=O)O)cc(-c5ccc(C)o5)nc4cc3n2)o1
InChIKey: PRQPORDAWWPIHW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z6
Assay: Inhibition of human His-tagged MOF preincubated for 10 mins followed by biotin-labeled H4K16 substrate addition measured after 30 mins in presence of acetyl-CoA by alphascreen assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 428.4, ALogP 5.32, HBA 6, HBD 2, PSA 126.66, QED 0.37
Compound (SMILES): C=C(Cn1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OC(C)C
InChIKey: SKPMDXGGVFSLJY-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of CRM1 in human HeLa cells expressing GFP which is N-terminally fused to nuclear localization and C-terminally fused to nuclear export signal of PKI assesed as reduction in GFP subcellular localization incubated for 3 hrs by nuclear export assay
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 408.3, ALogP 3.89, HBA 6, HBD 0, PSA 69.9, QED 0.43
Compound (SMILES): CCCCN(CCCC)CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIKey: QDHYRUHBGNLWLY-SQGPQFPESA-N
Target: Envelope glycoprotein (SINGLE PROTEIN), Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))
UniProt: P35253
Assay: Inhibition of Marburg virus envelope glycoprotein-mediated cell entry in rVSIV-deltaG-MarV-GP pseuotype virus infected HEK293 cells after 24 hrs post transfection by luciferase reporter gene assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 323.52, ALogP 4.65, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc(C)n1
InChIKey: DAPCGMQKBJGPQS-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 382.83, ALogP 5.62, HBA 5, HBD 2, PSA 76.97, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)CCC(=O)O)OCO2
InChIKey: WEOUVOPMAFJEHU-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 activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.25, ALogP 1.42, HBA 5, HBD 2, PSA 101.93, QED 0.79
Compound (SMILES): O=C1C2CC(O)C(O)CC2C(=O)N1CCCCN1CCN(c2cccc3sccc23)CC1
InChIKey: ISZRKPYLQLBFHP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 457.6, ALogP 1.92, HBA 7, HBD 2, PSA 84.32, QED 0.51
Compound (SMILES): Nc1cc(C(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: UFLPGOLPDASTON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to recombinant human GST-tagged mTOR catalytic domain (1360 to 2549 residues) expressed in baculovirus after 1 hr by TR-FRET displacement assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 393.4, ALogP 1.13, HBA 9, HBD 1, PSA 102.52, QED 0.82
Compound (SMILES): COC(=O)c1cccc(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)n1
InChIKey: COOHZFVAXQNVEL-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 382.47, ALogP 3.14, HBA 8, HBD 2, PSA 101.92, QED 0.67
Compound (SMILES): N#Cc1ccc2c(Nc3ccc(F)c(Cl)c3)c(N)sc2c1
InChIKey: JKFCABFGJNFVFW-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 317.78, ALogP 4.89, HBA 4, HBD 2, PSA 61.84, QED 0.71
Compound (SMILES): CCCCCOc1cccc(CCNCC(=O)N(C)C)c1.Cl
InChIKey: CMGIBGQOOLCMCQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as reduction in channel tail current by plate-based planar patch clamp assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 292.42, ALogP 2.48, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCCC(=O)O)n2-c2ccccc2)cc1
InChIKey: PPQUYPDQNLCGNW-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Antagonist activity at human Gal4-fused RXRbeta expressed in HEK293T cells assessed as inhibition of bexarotene-induced transactivation after 12 to 14 hrs by dual-Glo luciferase reporter gene assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 381.5, ALogP 4.8, HBA 5, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)cc1
InChIKey: BHGUTLDNTYAWMK-YZSQISJMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 2377.3 nM (pChEMBL 5.619999885559082)
Descriptors: MW 453.54, ALogP 3.25, HBA 6, HBD 2, PSA 91.03, QED 0.44
Compound (SMILES): Nc1sc2cnc(F)cc2c1Nc1ccc(F)c(F)c1
InChIKey: KDKAQRMCRAVQMG-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 295.29, ALogP 4.04, HBA 4, HBD 2, PSA 50.94, QED 0.7
Compound (SMILES): Cc1c(OCc2ccccc2)cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c12
InChIKey: VSOIWIUQQJTAAL-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.57, ALogP 6.04, HBA 7, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): [N-]=[N+]=NCCOCCOCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1
InChIKey: VAHYXNIJBAGFQO-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 362.5 nM (pChEMBL 6.440000057220459)
Descriptors: MW 395.42, ALogP 4.18, HBA 6, HBD 0, PSA 106.66, QED 0.21
Compound (SMILES): CCOc1nc(Cl)ccc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)cc2OC)c2ccc(C#N)cc21
InChIKey: JIWYUYNPSNUPTP-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 675.17, ALogP 4.22, HBA 11, HBD 0, PSA 138.19, QED 0.24
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4cccc(F)c4)c(N)oc23)ccn1
InChIKey: CWYFBVVDJJRQOT-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 334.35, ALogP 4.66, HBA 5, HBD 2, PSA 76.97, QED 0.57
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cncc(C(F)(F)F)c2)n1)C1CC1
InChIKey: ALVRRVSCSVEIIK-GHMZBOCLSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 392.43, ALogP 4.37, HBA 6, HBD 2, PSA 75.62, QED 0.73
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)C3CCC3)CC2)c1
InChIKey: CNSLCBSDASPUNF-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 480.61, ALogP 5.12, HBA 5, HBD 0, PSA 50.08, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(C(F)(F)F)n3)n2)C1
InChIKey: CCAAECSCQISUPX-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 7.300000190734863)
Descriptors: MW 507.49, ALogP 3, HBA 8, HBD 2, PSA 113, QED 0.57
Compound (SMILES): Nc1oc2cnccc2c1Nc1cccc2c1CCCC2
InChIKey: OVGDADBCSFPEJR-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 279.34, ALogP 4.03, HBA 4, HBD 2, PSA 64.08, QED 0.74
Compound (SMILES): COc1cccc(C(=O)N(Cc2cc(OC)cc(-c3cn4c(n3)CCC4)c2)CC2CC2)c1
InChIKey: AJNBKDGZXWYQNH-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 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 431.54, ALogP 4.57, HBA 5, HBD 0, PSA 56.59, QED 0.52
Compound (SMILES): CSc1ncc2c(n1)Nc1n[nH]c(C)c1N=C2c1ccccc1Cl
InChIKey: MXUDIOKQCGEJOI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant human N-terminal His6-tagged KDR (790 to end residues) expressed in baculovirus infected Sf21 insect cells after 60 mins by ELISA
Measurement: IC50 = 83.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 356.84, ALogP 4.11, HBA 6, HBD 2, PSA 78.85, QED 0.42
Compound (SMILES): C#CCCCCOc1ccc(/C=C/C(=O)c2ccc(F)cc2O)cc1
InChIKey: YOHFIPDGXNTNKR-MDWZMJQESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 338.38, ALogP 4.61, HBA 3, HBD 1, PSA 46.53, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3c(N4CCN(CCF)CC4)cccc3[nH]2)cc1
InChIKey: KAWULIAMMOOOQW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at N-terminal FLAG-tagged human full-length GnRHR expressed in HEK293T cells assessed as inhibition of GnRH-induced calcium mobilization preincubated for 15 mins followed by agonist addition by FLIPR assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.51, ALogP 4.62, HBA 3, HBD 1, PSA 35.16, QED 0.72
Compound (SMILES): CC(C)N1CCN(CCNC2CCN(c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: LZHXZCVDLATFAR-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.65, ALogP 4.56, HBA 4, HBD 2, PSA 37.54, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)c(F)cc2F)c2ccccc12
InChIKey: BOFNHDJIVMJAFB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 393.37, ALogP 3.63, HBA 4, HBD 2, PSA 92.7, QED 0.69
Compound (SMILES): Nc1ncc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: BOLACKNRYYYLLE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 455.52, ALogP 5.69, HBA 7, HBD 2, PSA 85.83, QED 0.32
Compound (SMILES): Nc1oc2c(-c3cc(F)cc(F)c3)nccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: MGNOSIKQEPAMBT-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 389.76, ALogP 5.89, HBA 4, HBD 2, PSA 64.08, QED 0.46
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cccc(Cl)n3)n2)C1
InChIKey: WFTCEDYVKXKHBE-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 430.84, ALogP 4.79, HBA 6, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): O=c1cc(Cc2ccc(-c3ccc(Cl)c(F)c3)cc2)[nH]c(=O)n1O
InChIKey: XKSFWAAZKPJRGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.75, ALogP 2.82, HBA 4, HBD 2, PSA 75.09, QED 0.72
Compound (SMILES): CCN(Cc1nc2c(N)nc3cc(-c4cc[nH]n4)ccc3c2n1C)C(=O)OC(C)(C)C
InChIKey: DIWFOFHISQQHEB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Agonist activity at human NLRP3
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 421.51, ALogP 3.85, HBA 7, HBD 2, PSA 114.95, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCCOc3c(C(C)=O)c(C)cc4oc(=O)cc(C)c34)CC2)c1
InChIKey: WCPCVFLVWUACMN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHOK1 cell membranes after 60 mins by microbeta scintillation counting method
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 464.56, ALogP 4.21, HBA 7, HBD 0, PSA 72.22, QED 0.28
Compound (SMILES): N#Cc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: VMHITJUJHPZAMY-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 352.83, ALogP 3.36, HBA 5, HBD 0, PSA 53.56, QED 0.72
Compound (SMILES): O=c1cc(Sc2ccc([N+](=O)[O-])cc2)[nH]c(=O)n1O
InChIKey: NSSZWPLGRDZACV-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 281.25, ALogP 0.83, HBA 7, HBD 2, PSA 118.23, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCNCC3CCC(F)(F)CC3)cn2)c1
InChIKey: LINOVANVVSYFAN-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 364.4, ALogP 3.06, HBA 5, HBD 2, PSA 80.04, QED 0.74
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N1CCCC1c1nc2ccccc2[nH]1
InChIKey: OGPPCKXNYBRMMQ-MUWBKCKESA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Displacement of AVPIAQKSEK-biotin from cIAP1 BIR3 (unknown origin) after 1 hr by DELFIA
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 372.47, ALogP 0.67, HBA 5, HBD 4, PSA 116.14, QED 0.57
Compound (SMILES): Cn1c(=O)n(Cc2ccns2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: YXTVOHYBZCELEV-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 2291 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.49, ALogP 1.04, HBA 8, HBD 1, PSA 103.06, QED 0.68
Compound (SMILES): Cc1nc(Nc2cnc3ccccc3c2)c(C)c(C)c1O
InChIKey: PAQMYQIRBQJXRG-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells pretreated for 1 hr followed by BCECF fluorescence-labeled human U937 cell/TNFalpha addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 279.34, ALogP 4, HBA 4, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CC1(C)Oc2cc(NS(=O)(=O)C3CCCCC3)ccc2NC1=O
InChIKey: ZZHONPBGVJKLLS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells using H-SGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK-Biotin-OH as substrate after 2.5 hrs by AlphaScreen assay
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 338.43, ALogP 2.87, HBA 4, HBD 2, PSA 84.5, QED 0.89
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: YWUBJNPVIIBDPD-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 465.38, ALogP 4.55, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): CSc1ncc(C(=O)NCCc2c[nH]c3ccccc23)c(N2CCOCC2)n1
InChIKey: DRHWILWCGVVNNS-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 397.5, ALogP 2.49, HBA 6, HBD 2, PSA 83.14, QED 0.49
Compound (SMILES): CC[C@H](Nc1nc(N[C@@H](CC)C(F)(F)F)nc(-c2cncc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: PVRJPVONIMLLSK-IUCAKERBSA-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 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 477.33, ALogP 4.85, HBA 7, HBD 2, PSA 88.51, QED 0.55
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: RZTONEAWEFUHTL-WNHJNPCNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Displacement of AVPIAQKSEK-biotin from N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold after 1 hr by DELFIA
Measurement: IC50 = 108.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 445.56, ALogP -0.06, HBA 5, HBD 4, PSA 133.63, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(CN3CCOCC3)cc2)ncc1Cl
InChIKey: KVJLISUNVFUYME-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR L858R/T790M mutant (695 to end amino acids) expressed in baculovirus infected Sf9 insect cells using Poly (4:1 Glu, Tyr) Peptide substrate by ADP-Glo assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.96, ALogP 4.57, HBA 7, HBD 3, PSA 91.41, QED 0.42
Compound (SMILES): CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CCC
InChIKey: LYDAGTPXPZARPR-GFRRLMGDSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16638
Assay: Inhibition of rat liver ACLY
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 534.61, ALogP 3.23, HBA 9, HBD 3, PSA 157.33, QED 0.12
Compound (SMILES): c1coc(-c2nc3ccc(-c4ccncc4)cc3nc2-c2ccco2)c1
InChIKey: BKXDGEIMRQNKGI-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 339.35, ALogP 5.21, HBA 5, HBD 0, PSA 64.95, QED 0.45
Compound (SMILES): C=CC(=O)N1CCOc2ccc(-c3ncnc4[nH]cc(CCOC)c34)cc21
InChIKey: WBTMFYFSCHKNDM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 364.41, ALogP 2.73, HBA 5, HBD 1, PSA 80.34, QED 0.7
Compound (SMILES): Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc21
InChIKey: LAMUXWMTBCGEDW-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 512.63, ALogP 2.92, HBA 8, HBD 1, PSA 102.64, QED 0.53
Compound (SMILES): COc1ccccc1[C@H]1[C@H](C(=O)O)[C@H](c2ccccc2OC)[C@H]1C(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HQXNSTCPBAPWHN-YDPTYEFTSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.61, ALogP 6.26, HBA 5, HBD 1, PSA 82.06, QED 0.27
Compound (SMILES): C#CCn1ccc2ccc(NC(=O)N(CC)CC)cc21
InChIKey: KEWFBDRPBLDDKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate preincubated for 10 mins followed by substrate addition at 10 secs intervals measured after 20 mins by fluorescence assay
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 269.35, ALogP 3.15, HBA 2, HBD 1, PSA 37.27, QED 0.85
Compound (SMILES): c1ccc(CCCNC2CCc3cccnc3CC2)cc1
InChIKey: NQFSFWAXPXDHSQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-ifenprodil from GluN1a/GluN2B (unknown origin) expressed in L(tk-) cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 280.42, ALogP 3.55, HBA 2, HBD 1, PSA 24.92, QED 0.67
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCNCC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: DJUWNQLXDYOLJS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 418.55, ALogP 3.53, HBA 5, HBD 3, PSA 96.84, QED 0.69
Compound (SMILES): Cc1nc(-c2cnn(C)c2-c2ccc(C(F)(F)F)cc2)c2c(N3CC[C@H](NC(=O)C4CCCO4)C3)ncnn12
InChIKey: MGGRWQASBLKVFY-LROBGIAVSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 540.55, ALogP 3.39, HBA 9, HBD 1, PSA 102.47, QED 0.41
Compound (SMILES): COc1ccc(OC2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIKey: KGXGHVDTEJFINW-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 363.39, ALogP 1.88, HBA 6, HBD 0, PSA 74.3, QED 0.81
Compound (SMILES): CC(O)(CN(C1(C)CC1)S(C)(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: LARKWKCYZCJAOV-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 = 1293 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.5, ALogP 3.64, HBA 4, HBD 1, PSA 62.54, QED 0.66
Compound (SMILES): CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)/C=C/c2ccc(C(=O)O)cc2)s1
InChIKey: JQONTTCKPCALMO-NTEUORMPSA-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 456.57, ALogP 5.68, HBA 3, HBD 2, PSA 73.4, QED 0.38
Compound (SMILES): O=C(c1ccncn1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: QUUSJCBLAACSDE-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 509.01, ALogP 5.07, HBA 6, HBD 0, PSA 66.63, QED 0.33
Compound (SMILES): O=C1C(=O)N(CCCCCCN2C(=O)C(=O)c3ccccc32)c2ccccc21
InChIKey: JFFIHEGMOWVDHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.41, ALogP 3.01, HBA 4, HBD 0, PSA 74.76, QED 0.55
Compound (SMILES): c1ccc(CCNC2CCN(c3cccc(-c4cc5ccccc5[nH]4)c3)CC2)nc1
InChIKey: JXERTVQADZUEFZ-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 396.54, ALogP 5.03, HBA 3, HBD 2, PSA 43.95, QED 0.48
Compound (SMILES): O=C(NCc1ccccn1)c1ccc(C2CC(=O)N(Cc3ccccc3[N+](=O)[O-])c3ccccc3S2)cc1
InChIKey: WOSMCCCQCUJAAT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant N-terminal His6-tagged human GSK-3beta expressed in Baculovirus infected SF9 cells using prephosphorylated-GS2 polypeptide as substrate after 30 mins by kinase-Glo reagent based luminescence assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 524.6, ALogP 5.69, HBA 6, HBD 1, PSA 105.44, QED 0.25
Compound (SMILES): C(=C/c1ccc(OCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1)\c1ccccc1.[I-]
InChIKey: YSFZVBYOLOCFOX-BXGDTPBJSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 597.8, ALogP 10.35, HBA 1, HBD 0, PSA 9.23, QED 0.06
Compound (SMILES): CC(C)(C)c1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: NXDWZEXODJBHGM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 384.47, ALogP 4.78, HBA 4, HBD 1, PSA 64.99, QED 0.66
Compound (SMILES): CC(Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: AFJDSJYOWKPURG-VEDVMXKPSA-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 420.36, ALogP 4.53, HBA 6, HBD 2, PSA 75.62, QED 0.67
Compound (SMILES): c1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)cc1
InChIKey: DQNNPUXVTJZUSP-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 = 100 nM (pChEMBL 7)
Descriptors: MW 307.4, ALogP 2.98, HBA 5, HBD 0, PSA 46.84, QED 0.74
Compound (SMILES): c1ccc(C2CCN(c3ncnc4c3cnn4CCN3CCCCC3)C2)cc1
InChIKey: MOEBXQNKDNLLMQ-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 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.51, ALogP 3.31, HBA 6, HBD 0, PSA 50.08, QED 0.68
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2C)cc1
InChIKey: LXIUDSZZESBQKO-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 30 mins by microbeta counting method
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 406.5, ALogP 1.53, HBA 7, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COCCOc1cn2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2c1C
InChIKey: KYAXGCDDHWPNOZ-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 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 537.52, ALogP 4.49, HBA 8, HBD 2, PSA 116.08, QED 0.23
Compound (SMILES): CCN(CC)Cc1cc(N)ccc1O.Cl.Cl
InChIKey: PLISWDVQSUTGTR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Non-competitive inhibition of AChE in human erythrocytes using varying levels of acetylthiocholine as substrate measured for 1 min by Lineweaver-burk plot analysis
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 194.28, ALogP 1.82, HBA 3, HBD 2, PSA 49.49, QED 0.57
Compound (SMILES): Cc1cc(N(Cc2ccc(C3CCCCC3)cc2)C(=O)[C@@H](C)N(C)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1C(=O)O
InChIKey: XYINRANQEXOIEN-GOSISDBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 638.66, ALogP 6.68, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)C(=O)O
InChIKey: QFRZSZHGAQQQJZ-LWDBPSPESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 4045.42
Compound (SMILES): O=c1ccc2c(C(CO)NCCc3ccccc3O)ccc(O)c2[nH]1
InChIKey: DNXVWLLZOBVJCK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 340.38, ALogP 1.8, HBA 5, HBD 5, PSA 105.58, QED 0.47
Compound (SMILES): CCCCCCc1ccc(-n2cc(C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]3Cc4cn(nn4)CCO[C@@H]4C[C@@H]5OB(O[C@@H]5C4)[C@H](C)NC3=O)[C@@H](C)O)ccc2=O)cc1
InChIKey: FCNGHFRZRPPJCN-LWDSJLMXSA-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 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 902.86
Compound (SMILES): CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3cn(-c4ccccc4)nc3-c3ccccc3)ccc21
InChIKey: TYLBWLQUXVCPMM-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.51, ALogP 3.49, HBA 6, HBD 2, PSA 101.78, QED 0.37
Compound (SMILES): FC1(F)CC[C@@H](Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-c3cncc(C(F)(F)F)n3)n2)C1
InChIKey: ONCVYPCVWHYEJW-SNVBAGLBSA-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 506.36, ALogP 5.1, HBA 8, HBD 2, PSA 101.4, QED 0.46
Compound (SMILES): COc1ccc(Cl)cc1O[C@H]1CN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C
InChIKey: JSEMZWQCXWGYNX-ZMZPIMSZSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.86, ALogP 2.92, HBA 6, HBD 0, PSA 74.3, QED 0.75