lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C)c(Cl)cc1-n1nnc(S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: CUJAJPVZEWNBML-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Displacement of BODIPY FL vindoline from GST-tagged human PXR LBD incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 433.96, ALogP 4.68, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(CCN3CCCc4ccc(CC(C)C)cc43)cc2)nc1
InChIKey: CUTZGCOBPIFHTL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labelled RORgammat (unknown origin) assessed as biotinylated SRC recruitment measured after 1 hr by dual FRET assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 519.71, ALogP 5.25, HBA 5, HBD 1, PSA 79.37, QED 0.4
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(N1CCOCC1)CC2
InChIKey: NBVHJEAUDYXOEQ-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of CDK2/Cyclin A1 (unknown origin) at 1 uM using histone H1 as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 442.45, ALogP 3.71, HBA 5, HBD 2, PSA 82.72, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCc2ccc(O)c(O)c2)cn1
InChIKey: UZFODDCQUYWHOS-RPLLCQBOSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 571.7, ALogP 2.87, HBA 8, HBD 4, PSA 149.29, QED 0.22
Compound (SMILES): Cl.Nc1c2c(nc3ccc(F)cc13)CCCCC2
InChIKey: BEORYHMCEQGECQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE assessed as reduction in cholinesterase activity using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 624 nM (pChEMBL 6.210000038146973)
Descriptors: MW 230.29, ALogP 3.23, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)NCCc7ccccc7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: SHEANAIMNXGLQB-NHGIEHMISA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus
UniProt: P59594
Assay: Inhibition of spike glycoprotein S in SARS-CoV-2 pseudovirus infected human 293T/ACE2 cells assessed as inhibition of viral infection measured after 48 hrs by by luciferase reporter gene assay
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1014.3
Compound (SMILES): CNC(=O)c1ccc(CN2c3ccccc3Sc3ccccc32)nc1
InChIKey: ZLHUKWHESFPCHA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using fluorogenic substrate incubated for 1 hrs by fluorescence plate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.44, ALogP 4.24, HBA 4, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(Cl)c1
InChIKey: MUSCNFZYEUAAPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) by LC-MS analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.93, ALogP 4.69, HBA 8, HBD 0, PSA 77.28, QED 0.39
Compound (SMILES): O=C(OC1CC1)N1CCc2nc(C3(C(=O)Nc4ccc(Cl)cc4)CCC3)ccc21
InChIKey: KVUAHQSFIYHKLQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 in human Hela cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 411.89, ALogP 4.46, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): COc1cc(-c2cc(C(=O)O)c3ccccc3n2)ccc1OCC(=O)Nc1ccccc1F
InChIKey: UNKSBROOQJMLQR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 446.43, ALogP 4.77, HBA 5, HBD 2, PSA 97.75, QED 0.42
Compound (SMILES): Nc1c(C(=O)O)cnc2c(Cl)cccc12
InChIKey: DMQKTDVVSMSBCL-UHFFFAOYSA-N
Target: Hepatitis A virus cellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDQ0
Assay: Binding affinity to human TIM-3 IgV domain (residues 22 to 130) expressed in Escherichia coli BL21 (DE3) by 1H-15N SOFAST-HMQC spectroscopic analysis
Measurement: Kd = 130000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 222.63, ALogP 2.17, HBA 3, HBD 2, PSA 76.21, QED 0.78
Compound (SMILES): CCc1cc(Nc2nc(N[C@H](C)c3ccc(F)cc3)nc3ccccc23)n[nH]1
InChIKey: QIKJAWWGNVSEHB-CYBMUJFWSA-N
Target: G protein-coupled receptor kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P43250
Assay: Inhibition of recombinant full-length human GRK6 using casein as substrate measured after 80 mins in presence of [gamma33P]ATP by radiometric scintillation counting method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 376.44, ALogP 4.97, HBA 5, HBD 3, PSA 78.52, QED 0.44
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCc1ccccc1
InChIKey: IZCLJDQWYJTBAN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.57, ALogP 2.85, HBA 4, HBD 4, PSA 118.42, QED 0.29
Compound (SMILES): CNC(=O)c1cc(C(=O)N[C@H]2CC[C@H](O)CC2)c([C@@H](C)c2ccccc2)o1
InChIKey: BRAMSTZRKUJRKS-BPUTZDHNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.45, ALogP 2.82, HBA 4, HBD 3, PSA 91.57, QED 0.75
Compound (SMILES): NCc1ccc(-c2nc(OCC3CCNCC3)cnc2-c2ccc(O)cc2)cc1
InChIKey: CBMHJMNVEZFPDY-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 390.49, ALogP 3.35, HBA 6, HBD 3, PSA 93.29, QED 0.6
Compound (SMILES): Nc1ncn(Cc2c(Cl)cccc2Cl)c2nc(Br)nc1-2
InChIKey: OMLATXLEFZRFRL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of recombinant human LMPTP-A using OMFP or pNPP as substrate by fluorescence assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 373.04, ALogP 3.48, HBA 5, HBD 1, PSA 69.62, QED 0.7
Compound (SMILES): O=c1[nH]cc(Nc2cccc(F)c2)cc1-c1cccc2[nH]ccc12
InChIKey: HCFYCYUPEBWCOH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 319.34, ALogP 4.41, HBA 2, HBD 3, PSA 60.68, QED 0.52
Compound (SMILES): Cc1ccc(-c2nnc(S)[nH]2)cc1
InChIKey: DEVMOFPQIPHPDM-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of recombinant human His-tagged DCN1 (58 to 259 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in DCN1/UBC12 interaction incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.26, ALogP 2.07, HBA 3, HBD 2, PSA 41.57, QED 0.68
Compound (SMILES): COCC(=O)N1Cc2cc(S(=O)(=O)CC3CC3)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: JKDVOVFYDAXBSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human RORC2 assessed as inhibition of SRC1-derived coactivator peptide by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 594.53, ALogP 3.85, HBA 6, HBD 2, PSA 113.01, QED 0.45
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2nc13
InChIKey: YOXHMYTURAIHSR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 85.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
Compound (SMILES): O=C(NCCO)c1c(F)ccc2c1CCN2c1cc(Cc2cccc(C(F)(F)F)c2)ccn1
InChIKey: YPBIWJUJMAPADA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 4.25, HBA 4, HBD 2, PSA 65.46, QED 0.54
Compound (SMILES): C#Cc1cccc(Cn2ccc(C(=O)c3cncnc3N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)n2)c1
InChIKey: KJNKXIWPYBQGTE-OPYAIIAOSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: Inhibition of recombinant SAE (unknown origin) assessed as reduction in transfer of SUMO1 to UBC9 using SUMO1 as a substrate in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 496.55, ALogP 0.71, HBA 10, HBD 3, PSA 162.32, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(NC(=O)CCl)c2)n1
InChIKey: WDSUGGDPRMUCSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using fluoresceine-labelled poly-GT peptide as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 946 nM (pChEMBL 6.019999980926514)
Descriptors: MW 544.44, ALogP 4.47, HBA 8, HBD 3, PSA 111.72, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)O
InChIKey: GRORAGGJHQQUAR-KLSADNLFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 1571.85
Compound (SMILES): COc1ccc(CNc2cnnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccccc5)c4)cc23)cc1
InChIKey: RZMIHGUZGYALDA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 532.03, ALogP 5.77, HBA 7, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): CC(=O)O[C@H]1C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]32[C@]2(C)[C@H](O)C[C@H]3C(C)(C)O[C@H]4CC(=O)OC[C@]43[C@@H]12
InChIKey: KIRUWLLHMKMBMR-OMVRTRGSSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to recombinant human HSP90alpha by surface plasmon resonance analysis
Measurement: Kd = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 530.57, ALogP 2.47, HBA 10, HBD 1, PSA 134.03, QED 0.35
Compound (SMILES): NCCCOc1cnc(-c2ccc(CN)cc2)c(-c2ccc(-c3ccoc3)cc2)n1
InChIKey: QXIQPSPNNWHVKW-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 400.48, ALogP 4.26, HBA 6, HBD 2, PSA 100.19, QED 0.43
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(OC(F)F)cc1)C1=C(N2)c2ccccc2C1=O
InChIKey: VBXIMUHKBDHMNR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 174 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC1
Assay: Inverse agonist activity at human GPR174 expressed in cells assessed as inhibition of CRE-luc reporter activity by measuring decrease in Gs-protein signalling activity
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 393.39, ALogP 4.59, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): C#CCNC1CCc2c(NCc3cccc(C(F)(F)F)c3)cccc21
InChIKey: NINVITGMDMXZKU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 344.38, ALogP 4.53, HBA 2, HBD 2, PSA 24.06, QED 0.78
Compound (SMILES): CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIKey: GHFIKDLBPJBPCZ-HMMYKYKNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 515.7, ALogP 6.1, HBA 6, HBD 1, PSA 56.25, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1
InChIKey: XNOMSXYPJLBWKR-CFDXXZMTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped-flow assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
Compound (SMILES): CCC12CC3CC(C1)CC(C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1)(C3)C2
InChIKey: FZUDUGQXCHQOAI-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 12530 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.44, ALogP 4.46, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3)cc2)c1
InChIKey: YSAQZLTXJUINGY-WMIMKTLMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human cathepsin C
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 451.59, ALogP 3.23, HBA 5, HBD 2, PSA 99.06, QED 0.7
Compound (SMILES): CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(OCc2ccccc2)cc1
InChIKey: DUKJZZAYELSXFK-QRVIBDJDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4 DBD-fused PPARgamma LBD (unknown origin) expressed in pG5 luc and pBIND transfected HEK293T cells assessed as transcriptional activation incubated for 12 hrs by fluorescence based luciferase assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.45, ALogP 6.21, HBA 2, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1
InChIKey: WQQLMAXPGNMODY-IGMHASDESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 472.47, ALogP 1.38, HBA 10, HBD 2, PSA 117.08, QED 0.52
Compound (SMILES): CCCCNC(=O)c1ccc(N2N=C(c3ccccc3)CC2c2ccc(OC)cc2)cc1
InChIKey: PXTYAFIKJCIHIX-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 427.55, ALogP 5.58, HBA 4, HBD 1, PSA 53.93, QED 0.48
Compound (SMILES): CC(C)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: VHHKKIFOCYZSOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 445.45, ALogP 6, HBA 5, HBD 3, PSA 88.17, QED 0.42
Compound (SMILES): COc1cc2c(NCC3CCN(c4ncc(C(=O)NO)cn4)CC3)cc(C)nc2cc1OCCCN1CCCC1
InChIKey: ZVPMIOYZZZPGFF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human C-terminal His-tagged/C-terminal Flag-tagged HDAC1 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 549.68, ALogP 3.65, HBA 10, HBD 3, PSA 124.97, QED 0.19
Compound (SMILES): CNC(=O)/C=C/c1ccncc1-c1ccc2c(ccn2C)c1
InChIKey: WPLDIFPCQZHJLG-GQCTYLIASA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) measured after 1 hr by plate reader assay
Measurement: IC50 = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 291.35, ALogP 3, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): Cc1ccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: JXXNZANWNPWQOK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): COc1cccc(Nc2c[nH]c(=O)c(-c3cccc4[nH]ccc34)c2)c1
InChIKey: FOLMNVVMSGZHFY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 331.38, ALogP 4.28, HBA 3, HBD 3, PSA 69.91, QED 0.52
Compound (SMILES): CS(=O)(=O)c1cncc(COc2nc(O[C@H]3CCc4c(-c5cccc6c5CC[C@@H]6Oc5nc(OCc6cncc(S(C)(=O)=O)c6)c(CN6C[C@@H](O)C[C@H]6C(=O)O)cc5Cl)cccc43)c(Cl)cc2CN2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIKey: DQQWLGPJTBOCFK-YSRSYPDWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1/PD-L1 (unknown origin)
Measurement: IC50 = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 1146.09
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc1)cn2CCN1CCOCC1
InChIKey: OVKBEVSXNZKSNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by ELISA
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 651.74, ALogP 4.66, HBA 10, HBD 2, PSA 129.53, QED 0.24
Compound (SMILES): C#Cc1ccc(CN2C(=O)c3cc(C(C)(C)O)ccc3[C@]2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
InChIKey: LTEBUYNLVXWZOS-WJOKGBTCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: MDM2-p53 Interaction Using a 96-Well Plate Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 μl per well of 1 μg ml−1 biotinylated IP3 peptide. The plates were ready to use for MDM2 binding after washing the plate with PBS.Compounds and control solutions in DMSO aliquoted in 96-well plates were pre-incubated in a final 2.5-5% (v/v) DMSO concentration at room temperature (for example 20° C.) for 20 min with 190 μl aliquots of optimized concentrations of in vitro translated MDM2, before transfer of the MDM2-compound mixture to the b-IP3 streptavidin plates, and incubation at 4° C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20° C. for 1 hour with a TBS-Tween (50 mM Tris pH7.5; 150 mM NaCl; 0.05% Tween 20 nonionic detergent) buffered solution of primary mouse monoclonal anti-MDM2 antibody (Ab-5, Calbiochem, used at a 1/10000 or 1/200 dilution depending on the antibody stock solution used), then washed three times with TBS-Tween before incubation for 45 mins at 20° C. with a TBS-Tween buffered solution of a goat-anti-mouse horseradish peroxidase (HRP) conjugated secondary antibody (used at 1/20000 or 1/2000 depending on the antibody stock solution). The unbound secondary antibody was removed by washing three times with TBS-Tween. The bound HRP activity was measured by enhanced chemiluminescence (ECL, Amersham Biosciences) using the oxidation of the diacylhydrazide substrate, luminol, to generate a quantifiable light signal. The percentage of MDM2 inhibition at a given concentration is calculated as the [1−(RLU detected in the compound treated sampleRLU negative DMSO control)÷(RLU of DMSO positive and negative controls)]×100 or as the (RLU detected in the compound treated sample÷RLU of DMSO controls)×100. The IC50 was calculated using a plot of % MDM2 inhibition vs concentration and is the average of two or three independent experiments.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 516.04, ALogP 5.19, HBA 4, HBD 2, PSA 70, QED 0.4
Compound (SMILES): C#CCSc1nc2nc(C)cc(Nc3cc(-c4ccccc4)[nH]n3)n2n1
InChIKey: RISWGAMSPMILST-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 361.43, ALogP 3.29, HBA 7, HBD 2, PSA 83.79, QED 0.42
Compound (SMILES): O=S(=O)(Nc1cccc(F)n1)c1cc(F)c(O[C@H]2CCN(CC(F)(F)F)C[C@@H]2c2ccc(F)cc2)cc1F
InChIKey: AUEWXTDRFSZXFQ-APWZRJJASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 by automated voltage clamp electrophysiology
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 563.5, ALogP 5.24, HBA 5, HBD 1, PSA 71.53, QED 0.31
Compound (SMILES): Cc1ccc(C2=C(C(=O)NC3CC3)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIKey: AGVPRSKJBAHSEV-VWLOTQADSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q10469
Assay: Inhibition of human recombinant MGAT2 expressed in Sf9 cell membrane using 2-monooleglycerol and [H3]-oleoyl-CoA as substrates incubated for 20 mins by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 540.5, ALogP 5.73, HBA 3, HBD 2, PSA 67.43, QED 0.26
Compound (SMILES): CN1CCC(Oc2ccc(N3C(=S)N(c4cnc(C#N)c(C(F)(F)F)c4)C(=O)C34CCC4)cc2)CC1
InChIKey: IZKSMIBPGSWAMO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from wild-type androgen receptor in human LNCaP cells incubated for 24 hrs by scintillation counting analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 515.56, ALogP 4.51, HBA 6, HBD 0, PSA 72.7, QED 0.56
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N2
InChIKey: IYPRSLKNNQSHRB-SNIZTLIQSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 1716
Compound (SMILES): CC(C)NC(=O)c1cc(-n2ncc3cc(Nc4ccccc4Cl)c(F)cc32)cs1
InChIKey: HCSPNAHQHBSATE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3alpha1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.92, ALogP 5.76, HBA 5, HBD 2, PSA 58.95, QED 0.42
Compound (SMILES): Cc1cccc(-c2cn(Cc3cccc4ccccc34)c3cccc(-c4ccccc4C(=O)O)c23)c1
InChIKey: HWYHLNIIDQPAIP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mc1-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 467.57, ALogP 8.18, HBA 2, HBD 1, PSA 42.23, QED 0.28
Compound (SMILES): CNC(=O)c1cc2c(cc1F)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CC(C)C
InChIKey: RPWTVJGAPYBZJM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR F877L mutant (unknown origin) transfected in human LNCAP cells assessed as inhibition of R1881-stimulated receptor transcriptional activation measured after 20 to 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 518.54, ALogP 4.2, HBA 4, HBD 1, PSA 76.44, QED 0.49
Compound (SMILES): C[C@@H](c1ccc2c(n1)CCCN2C(=O)OC1CC1)c1nc2ccc(Cl)cc2[nH]1
InChIKey: HGPXNEHRXPOJNQ-LBPRGKRZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma induced human HeLa cells measured after 48 hrs by fluorescence assay
Measurement: IC50 = 0.9819 nM (pChEMBL 9.010000228881836)
Descriptors: MW 396.88, ALogP 4.81, HBA 4, HBD 1, PSA 71.11, QED 0.69
Compound (SMILES): O/N=C(/NCc1ccccc1)c1ccc2occc2c1
InChIKey: RWWFMFBYFRGZBA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.3, ALogP 3.36, HBA 3, HBD 2, PSA 57.76, QED 0.33
Compound (SMILES): COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3cc(Cl)ccc13)N(C=O)CC2
InChIKey: COCQGBFVAPDIJD-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 384.86, ALogP 4.14, HBA 3, HBD 1, PSA 54.56, QED 0.67
Compound (SMILES): CC(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JFVISPBLQYTSHU-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Antagonist activity at mouse MC1R expressed in HEK293 cells assessed as reduction in NDP-MSH induced cAMP formation incubated for 2 hrs by AlphaScreen based schild plot analysis
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 841.76, ALogP 0.2, HBA 7, HBD 11, PSA 283.29, QED 0.03
Compound (SMILES): CCCCCCCCCCCCCCOCC(CNC(=O)[C@@H](CCCCN)NCc1ccccc1)OCCCCCCCCCCCCCC.Cl
InChIKey: ADISAHGCDBPOQC-RVACUMEASA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 expressed in HEK-Blue cells assessed as inhibition of Pam3CSK4-induced TLR2/TLR1 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 702.17, ALogP 11.19, HBA 5, HBD 3, PSA 85.61, QED 0.06
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccnc3ccccc23)C1
InChIKey: KPXFMMPOTSJLPY-YAOANENCSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.53, ALogP 4.36, HBA 7, HBD 2, PSA 93.15, QED 0.59
Compound (SMILES): CSc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: MISGJQDNTOTORK-BYUHOVPXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 584.76, ALogP 4.27, HBA 7, HBD 4, PSA 127.17, QED 0.13
Compound (SMILES): Cc1c(CN2CCN(C(=O)c3cc4cccc(C(N)=O)c4o3)CC2)sc2c(N3CCOCC3)nc(-c3ccc(N)cc3F)nc12
InChIKey: RPPZPHFJKKPEQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 40.12 nM (pChEMBL 7.400000095367432)
Descriptors: MW 629.72, ALogP 4.03, HBA 10, HBD 2, PSA 144.05, QED 0.27
Compound (SMILES): CCNNC(=O)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O
InChIKey: KQGBYRWPIXMUHK-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
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 and measured after 30 mins by fluorescence spectrophotometric method
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.45, ALogP 0.67, HBA 5, HBD 5, PSA 128.79, QED 0.38
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(CN(C)Cc5ccccc5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: ZHWJVGOJTNOMAQ-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 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 718.81, ALogP 6.16, HBA 12, HBD 0, PSA 127.38, QED 0.07
Compound (SMILES): COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIKey: OLWUWOHGNWCQKW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length p110alpha (1 to 1068 residues) expressed in baculovirus-infected Sf21 cells by ADP-Hunter Plus assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(Cl)cc32)nc2cc(CN)ccc21
InChIKey: CPWYULQZXISRJB-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of Respiratory syncytial virus A2 fusion protein expressed in HEK293T cells harboring GAL4-NF-kappaB assessed as reduction in cell-cell fusion by luciferase assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 422.96, ALogP 4.77, HBA 4, HBD 1, PSA 64.15, QED 0.62
Compound (SMILES): CN1CCN(Cc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: MVVKKFHFADVKMW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 466.6, ALogP 4.36, HBA 6, HBD 0, PSA 44.98, QED 0.46
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1ccnc(Cc2ccc(F)c(C(F)(F)F)c2)c1
InChIKey: ZXBQVSWUVIXQKV-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) expressed in CHO-K1 or HEK293 cells assessed as intracellular cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 459.44, ALogP 4.25, HBA 4, HBD 2, PSA 65.46, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc2sccc2c1
InChIKey: YANSTCQTALFESK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni HDAC8 using Fluor de Lys as substrate incubated for 90 mins by fluorescence method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 342.38, ALogP 3.28, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CNCc1ccc2c(c1)[C@H](NC(=O)C(=O)Nc1ccc(Cl)c(F)c1)[C@@H](CNC(=N)N)[C@@H]2CCC(O)CO.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GWMTUCMWPHTEAZ-XBDWKXKXSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of gp120 in HIV-1 AD8 infected in dog Cf2Th-CD4/CCR5 cells assessed as inhibition of viral entry incubated for 30 mins prior to infection and and further incubated for 48 to 72 hrs in presence of firefly D-luciferin free acid and ATP by single-round infection luciferase assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 535.02, ALogP 1.32, HBA 6, HBD 8, PSA 172.59, QED 0.13
Compound (SMILES): COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ncc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIKey: JYKAGLAXZNIOKP-FEVNIDIWSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 724.58, ALogP 9.88, HBA 5, HBD 1, PSA 88.96, QED 0.2
Compound (SMILES): O=C(O)CCCCCOc1cccc(-c2cn([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)nn2)c1
InChIKey: MIKGICXPWUAHFK-LGKHCZOZSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Antagonist activity at recombinant 6His-tagged thrombin cleavage site of FimH Lectin domain expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs in presence of FITC-labeled tracer by competitive fluorescence polarization assay
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 437.45, ALogP -0.06, HBA 10, HBD 5, PSA 167.39, QED 0.32
Compound (SMILES): CCOC(=O)C1=C(CN2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)NC(c2nccs2)=NC1c1ccc(F)cc1Br
InChIKey: NDGGBHXDYYUIIY-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in HBV infected in human HepDES19 cells assessed as inhibition of viral replication incubated for 3 days by strand preferential qPCR analysis
Measurement: EC50 = 10370 nM (pChEMBL 4.980000019073486)
Descriptors: MW 648.6, ALogP 5.29, HBA 9, HBD 1, PSA 96.36, QED 0.43
Compound (SMILES): O=C(O)c1ccc(OCc2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: MENBIJGEZVUECC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 510.37, ALogP 7.38, HBA 5, HBD 1, PSA 81.79, QED 0.25
Compound (SMILES): Cc1ccc2[nH]c3cc[n+](C)cc3c2c1.[I-]
InChIKey: SJRRVCFKDUWHBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 197.26, ALogP 2.45, HBA 0, HBD 1, PSA 19.67, QED 0.53
Compound (SMILES): CC1c2cccn2-c2ccccc2N1C
InChIKey: IKQRBVJYSDCFNA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 198.27, ALogP 2.99, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCN1CCN(c3ccc4nnc(Cl)n4n3)CC1)C(=O)N2C
InChIKey: OYVLSIXATRJWCF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 640.19, ALogP 6, HBA 9, HBD 0, PSA 99.14, QED 0.18
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C(C)(C)C#N)ccc1F
InChIKey: GVFDBKZDKMXJEX-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant full length GST-tagged Wee1 expressed in baculovirus expression system using fluorescent-PolyGT substrate preincubated with enzyme for 10 mins followed by incubation with substrate and ATP for 1 hr by LanthaScreen Terbium Labeled TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 486.56, ALogP 3.89, HBA 9, HBD 2, PSA 113.45, QED 0.44
Compound (SMILES): CNC(=O)C(N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1)C(C)(C)C
InChIKey: CHFZHMWEBIEXJT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 473.62, ALogP 4.13, HBA 4, HBD 1, PSA 71.41, QED 0.56
Compound (SMILES): COc1nc(C2=NOCC(c3ccccc3)N2)ccc1-n1cnc(C)c1
InChIKey: NCOBKTFWPFBTBX-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human H4 cells expressing human wild type APP751 assessed as reduction in amyloid beta42 level incubated overnight by ELISA
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.39, ALogP 2.61, HBA 7, HBD 1, PSA 73.56, QED 0.78
Compound (SMILES): CC(C)n1cnnc1-c1ccc2[nH]nc(-c3cccc(S(C)(=O)=O)c3)c2c1
InChIKey: MQGWVQDWLUOSQY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human full length recombinant ASK1 using STK-Substrate-3 biotin as substrate in presence of ATP measured after 2 hrs by HTRP kinase assay
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 381.46, ALogP 3.47, HBA 6, HBD 1, PSA 93.53, QED 0.58
Compound (SMILES): CC(=O)N[C@H](CCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NCCN1CCN(CCC(=O)NC2CCN(CC(=O)N3c4ccccc4NC(=O)c4ccccc43)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BSYIIOHLKCQPKB-PFJBEOSVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
Compound (SMILES): COc1ccc(Sc2ccc(C(=O)C3CCN(C(=O)c4cccc(O)c4)CC3)cc2)cc1
InChIKey: NAVFVFOZAITQOY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 447.56, ALogP 5.29, HBA 5, HBD 1, PSA 66.84, QED 0.52
Compound (SMILES): O=C(NC1C2CC3CC(C2)CC1C3)c1ccc(Br)cc1
InChIKey: DYLWMFBGCSKYFJ-UHFFFAOYSA-N
Target: Envelope phospholipase OPG057 (SINGLE PROTEIN), Vaccinia virus (strain Western Reserve) (VACV) (Vaccinia virus (strainWR))
UniProt: P04021
Assay: Inhibition of p37 in Vaccinia virus Copenhagen infected in African green monkey Vero cells assessed as reduction in viral reproduction incubated for 4 days by neutral red dye based colorimetric analysis
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.26, ALogP 4, HBA 1, HBD 1, PSA 29.1, QED 0.87
Compound (SMILES): CCCCOc1ccc(C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: UXLJFZXXKFBVFT-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) assessed by ligand binding ability incubated for 3 hrs in absence of light measured by TR-FRET Coactivator assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 313.35, ALogP 3.82, HBA 3, HBD 2, PSA 75.63, QED 0.76
Compound (SMILES): Cc1cccc(CNC(=O)CC(CC(=O)NO)c2ccc(Cl)cc2Cl)c1
InChIKey: BTHSHSZQDDZYSO-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of N-terminal 6XHis-tagged Clostridium botulinum BoNT/A light chain C-terminal truncation mutant (1 to 425 residues) expressed in Escherichia coli using SNAPtide as substrate preincubated with enzyme for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.29, ALogP 3.99, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CCC[C@H](c1nc2ccc(Br)cc2c(=O)n1CC)N1CCNC(C)(C)C1
InChIKey: FARQPLGTEQSWJP-QGZVFWFLSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 1578 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.38, ALogP 3.7, HBA 5, HBD 1, PSA 50.16, QED 0.8
Compound (SMILES): CCCCc1nc(=O)c(S(=O)(=O)c2ccc(C)cc2)c(O)n1-c1c(OC)cccc1OC
InChIKey: BLGNPGSXHWXDOA-UHFFFAOYSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 458.54, ALogP 3.44, HBA 8, HBD 1, PSA 107.72, QED 0.55
Compound (SMILES): NCc1ccc(-c2nc(N3CC[C@H](N)C3)c3nccn3c2-c2ccc(CN)cc2)cc1
InChIKey: XLMOWEPROGSFIP-FQEVSTJZSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 413.53, ALogP 2.52, HBA 7, HBD 3, PSA 111.49, QED 0.46
Compound (SMILES): N#Cc1nc2cccc(Cl)c2o1
InChIKey: WSKGJERRKYHFTD-UHFFFAOYSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 178.58, ALogP 2.35, HBA 3, HBD 0, PSA 49.82, QED 0.62
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc(C)c(OCC(=O)O)c(C)c1)C2=O
InChIKey: FUVOHPSNVKNQHL-IUXPMGMMSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in human HepG2 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.39, HBA 5, HBD 1, PSA 82.06, QED 0.83
Compound (SMILES): COc1cc(-c2ccc3c(C(=O)NCC4CCNCC4)c[nH]c3c2)cc(OC)c1OC
InChIKey: VKVKGUPJNJZWTR-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 423.51, ALogP 3.59, HBA 5, HBD 3, PSA 84.61, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(c1)[C@@](C)(O)CC2
InChIKey: FVLOKBGPIUNHTP-LJAQVGFWSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Displacement of Alexa Fluor labelled kinase tracer178 from WEE1 (unknown origin) incubated for 60 mins by FRET assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 511.63, ALogP 3.42, HBA 9, HBD 2, PSA 91.45, QED 0.38
Compound (SMILES): NCc1ccc(-c2ncc(NCC3CCNCC3)nc2C(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: YIAQNIBBVVOVLK-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.97, ALogP 3.92, HBA 6, HBD 4, PSA 104.96, QED 0.43
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccco1
InChIKey: ZIGCJXOUXGMUOW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 336.42, ALogP 1.37, HBA 5, HBD 4, PSA 131.56, QED 0.36
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(CC#N)cc2)nc2c1CCCC2
InChIKey: WHLKTLDKHGBSPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 409.49, ALogP 5.45, HBA 6, HBD 1, PSA 94.62, QED 0.6
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1ccc(C(=O)NC4CCCCC4)cc1)(C3)C2
InChIKey: BBDPDCFPWJYGNW-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 6287.8 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.59, ALogP 5.23, HBA 2, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): O=C(O)c1cc2sc3cc(C(=O)O)sc3c2s1
InChIKey: XQMFYBSHBCPMBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 receptor expressed in HT-29 cells assessed as dynamic mass redistribution response by DMR assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 284.34, ALogP 3.57, HBA 5, HBD 2, PSA 74.6, QED 0.75