lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCc1ccccc1C(=O)Nc1c(O)c2ccc(O)cc2oc1=O
InChIKey: ZRDLVYORZVQDQA-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3B by time-resolved FRET assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 367.4, ALogP 4.05, HBA 5, HBD 3, PSA 99.77, QED 0.59
Compound (SMILES): Cc1ccc(CCC(C)(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: BQDQAANREQWFDJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.0166 nM (pChEMBL 10.779999732971191)
Descriptors: MW 380.49, ALogP 3.58, HBA 4, HBD 4, PSA 85.35, QED 0.5
Compound (SMILES): N#Cc1cnc(NCc2cncnc2OCC(F)F)cc1N[C@H]1CC[C@@H](O)CC1
InChIKey: ZLGMCAODGHZKDH-GASCZTMLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKA-delta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 404.42, ALogP 2.71, HBA 8, HBD 3, PSA 115.98, QED 0.62
Compound (SMILES): N#Cc1cccc(-c2cc3nc(C(O)c4c(F)cccc4F)nn3c(N)n2)c1F
InChIKey: PSIZASRGFVKTTQ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-stimulated cAMP accumulation preincubated for 30 mins followed by NECA stimulation for 60 mins by FRET assay
Measurement: EC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 396.33, ALogP 2.74, HBA 7, HBD 2, PSA 113.12, QED 0.55
Compound (SMILES): COc1ccc(CN2CCN(Cc3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)CC2)cc1
InChIKey: WMYCQAURMBEKQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.54, ALogP 3.9, HBA 8, HBD 3, PSA 106.61, QED 0.38
Compound (SMILES): O=C(NC1(c2nc(CO)cs2)CCNCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)[nH]1
InChIKey: BYGCDMVZYYLCCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase by colorimetric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 450.49, ALogP 3.66, HBA 5, HBD 4, PSA 90.04, QED 0.48
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CN5CCCCC5)cc4)CC3)noc2c1
InChIKey: UHHNLJHQYLBBSB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin)
Measurement: Ki = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 451.59, ALogP 5.6, HBA 5, HBD 0, PSA 41.74, QED 0.42
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CCN3C(=O)c2ccc(C(F)(F)F)cc2F)nc1-c1cnn(C(C)C)c1
InChIKey: WDGKSOXANHRKNK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human TYK2 (875 to end residues) using GGMEDIYFEFMGG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 10.62 nM (pChEMBL 7.96999979019165)
Descriptors: MW 524.52, ALogP 6.33, HBA 6, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): Nc1ccc(-c2nn(CCCCC(=O)NO)c3ncnc(N)c23)cn1
InChIKey: WRIUYJHVDGONEI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 342.36, ALogP 0.73, HBA 9, HBD 4, PSA 157.86, QED 0.29
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: Agonist activity at human PXR expressed in HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter incubated for 24 hrs by luciferase reporter assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 433.96, ALogP 4.68, HBA 6, HBD 0, PSA 74.08, QED 0.6
Compound (SMILES): FC(F)(F)c1n[nH]cc1-c1nc2ccc3[nH]ncc3c2c2c1CC(N1CCOCC1)CC2
InChIKey: NBVHJEAUDYXOEQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 2 hrs by filter binding method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 0.081 nM (pChEMBL 10.09000015258789)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasmatic BuChE assessed as reduction in cholinesterase activity by Ellman's method
Measurement: IC50 = 569 nM (pChEMBL 6.25)
Descriptors: MW 230.29, ALogP 3.23, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1nn(C)c(C)c1-c1ccc(-c2nnc(N(C)Cc3ccc4nccn4c3)o2)c(Cl)c1
InChIKey: MUSCNFZYEUAAPG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by LC-MS analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
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 by human whole blood assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.89, ALogP 4.46, HBA 4, HBD 1, PSA 71.53, QED 0.81
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCC(C)CCc1ccccc1
InChIKey: IZCLJDQWYJTBAN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to 6His-Thr-BRD2 (1 to 473 residues) BD2 domain Y386A or Y113A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 370.45, ALogP 2.82, HBA 4, HBD 3, PSA 91.57, QED 0.75
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) using MIKLFSLKQQKKEEESAGGTK-biotin as substrate incubated for 30 mins by HTRF 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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.57, ALogP 4.41, HBA 7, HBD 2, PSA 123.17, QED 0.33
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: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of recombinant NAE (unknown origin) in presence of ATP at Km concentration by HTRF assay
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
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 wild type EGFR (unknown origin) using poly (Glu:Tyr) as substrate incubated for 1 hr in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
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: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing Galphai1 RlucII assessed as dissociation of Galphai1 from Gbetta/gamma subunit measured using coelenterazine luciferase substrate incubated for 5 mins by BRET assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 1571.85
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-A
Measurement: IC50 = 11270 nM (pChEMBL 4.949999809265137)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) incubated for 10 mins by 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 by stopped-flow assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 362.36, ALogP -3.14, HBA 8, HBD 6, PSA 179.41, QED 0.33
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: Binding affinity to GAL4-DBD-fused PPARgamma ligand binding domain (unknown origin) expressed in HEK293T cells by spectra-fluorophotometry analysis
Measurement: Kd > 100000 nM (pChEMBL 4)
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: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase IV decatenation activity using kDNA as substrate by ethidium bromide/bromophenol blue staining based agarose gel electrophoresis analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 472.47, ALogP 1.38, HBA 10, HBD 2, PSA 117.08, QED 0.52
Compound (SMILES): CC(C)CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ncn1
InChIKey: VHHKKIFOCYZSOY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EEEEYFELVAKKKK-NH2 peptide substrate incubated for 90 mins by HTRF assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human N-terminal GST-tagged HDAC6 using fluorogenic acetylated peptide as substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 549.68, ALogP 3.65, HBA 10, HBD 3, PSA 124.97, QED 0.19
Compound (SMILES): Cc1ccc(CCC(C)NCC(O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.Cl
InChIKey: JXXNZANWNPWQOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in HEK293 cells assessed as cAMP accumulation
Measurement: EC50 = 0.03802 nM (pChEMBL 10.420000076293945)
Descriptors: MW 366.46, ALogP 3.19, HBA 4, HBD 4, PSA 85.35, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(NC(=O)c3cn(CC4CCOCC4)cc(-c4ccc(F)cc4)c3=O)cc1)cn2CCN1CCOCC1
InChIKey: OVKBEVSXNZKSNI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by ELISA
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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: Binding Assay (ELISA): The ELISA assay was performed in streptavidin coated plates which were preincubated with 200 ul 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 20C.) for 20 min with 190 ul 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 4C. for 90 min. After washing three times with PBS to remove unbound MDM2, each well was incubated at 20C. 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 20C. 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 chemiluminesence (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)]x100 or as the (RLU detected in the compound treated sample ÷ RLU of DMSO controls)x100.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
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 BD2 (unknown origin)
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 361.43, ALogP 3.29, HBA 7, HBD 2, PSA 83.79, QED 0.42
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), Mus musculus
UniProt: Q921V5
Assay: Inhibition of mouse recombinant MGAT2 expressed in Sf9 cell membrane using 2-oleoylglycerol and oleoyl-CoA as substrates incubated for 10 mins by LCMS assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
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: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]dexamethasone from glucocorticoid receptor in human IM-9 cells incubated for 6 hrs by scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
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: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response by two-electrode voltage-clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using biotinylated FL-ATF-2 as substrate measured after 22 mins by homogeneous time-resolved fluorescence analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Binding affinity to Bcl-2 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
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 wild type androgen receptor in castration-resistant 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 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 518.54, ALogP 4.2, HBA 4, HBD 1, PSA 76.44, QED 0.49
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 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate by absorbance based analysis
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 266.3, ALogP 3.36, HBA 3, HBD 2, PSA 57.76, QED 0.33
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: Binding affinity to mouse MC1R expressed in HEK293 cells assessed as inhibition constant by schild plot analysis
Measurement: Ki = 20 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 Pam2CSK4-induced TLR2/TLR6 activation by measuring decrease in NFkappaB activation pretreated for 2 hrs followed by incubation with agonist for 18 hrs by SEAP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 702.17, ALogP 11.19, HBA 5, HBD 3, PSA 85.61, QED 0.06
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 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 16.15 nM (pChEMBL 7.789999961853027)
Descriptors: MW 584.76, ALogP 4.27, HBA 7, HBD 4, PSA 127.17, QED 0.13
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) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human GST tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured by LanthaScreen assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 524.56, ALogP 3.81, HBA 8, HBD 2, PSA 136.06, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2)CC1
InChIKey: MVVKKFHFADVKMW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to dopamine D3 receptor (unknown origin)
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 466.6, ALogP 4.36, HBA 6, HBD 0, PSA 44.98, QED 0.46
Compound (SMILES): COc1ccc(C(=O)NO)cc1C(=O)Nc1ccc2sccc2c1
InChIKey: YANSTCQTALFESK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 342.38, ALogP 3.28, HBA 5, HBD 3, PSA 87.66, QED 0.5
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 724.58, ALogP 9.88, HBA 5, HBD 1, PSA 88.96, QED 0.2
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) incubated for 3 hrs using fluorescein coactivator peptide by FRET assay
Measurement: EC50 = 253 nM (pChEMBL 6.599999904632568)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of recombinant equine BChE by Ellman's method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of recombinant human TC-PTP (2 to 315 residues) expressed in Escherichia coli using pNPP as substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 198.27, ALogP 2.99, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1nc(C(C)(C)C#N)ccc1F
InChIKey: GVFDBKZDKMXJEX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of PKMYT1 (unknown origin) using Myelin basic protein substrate preincubated with enzyme and substrate for 20 mins followed by [33P]ATP and ATP addition and measured after 2 hrs by HotSpot Kinase assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
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 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 349.39, ALogP 2.61, HBA 7, HBD 1, PSA 73.56, QED 0.78
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 M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from human muscarinic M2 receptor expressed in CHO cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 917.13, ALogP -0.88, HBA 13, HBD 10, PSA 292.55, QED 0.04
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), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat APJ receptor assessed as effect on cAMP accumulation by cAMP-Glo assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 458.54, ALogP 3.44, HBA 8, HBD 1, PSA 107.72, QED 0.55
Compound (SMILES): N#Cc1nc2cccc(Cl)c2o1
InChIKey: WSKGJERRKYHFTD-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of beta 5 chymotrypsin-like activity (unknown origin) using Suc-LLVY-AMC as substrate for 90 mins by fluorescence based assay
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in human HEK293 cells incubated for 18 hrs by Renilla/Firefly dual-luciferase reporter assay
Measurement: EC50 = 1579 nM (pChEMBL 5.800000190734863)
Descriptors: MW 354.36, ALogP 3.39, HBA 5, HBD 1, PSA 82.06, QED 0.83
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCc1ccco1
InChIKey: ZIGCJXOUXGMUOW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from human histamine H2 receptor expressed in sf9 insect cell membranes co-expressing GSalphaS incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 336.42, ALogP 1.37, HBA 5, HBD 4, PSA 131.56, QED 0.36
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), Mus musculus
UniProt: P34914
Assay: Inhibition of mouse recombinant sEH using PHOME as substrate measured after 10 mins by fluorescent based assay
Measurement: IC50 = 1021.8 nM (pChEMBL 5.989999771118164)
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 desensitization of zaprinast-induced DMR response preincubated for 1 hr followed by zaprinast stimulation by DMR desensitization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 284.34, ALogP 3.57, HBA 5, HBD 2, PSA 74.6, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(c4ccc(C(F)(F)F)cc4)CC3)c(O)cc(O)c12
InChIKey: GAWZJNRMERTOIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of recombinant human full-length PARP-2 using biotinylated substrate
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.48, ALogP 4.92, HBA 7, HBD 3, PSA 97.38, QED 0.36
Compound (SMILES): Cl.O=C(N[C@H]1C=C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1c[nH]c2ncccc12
InChIKey: DPAJQBIGVDXKAN-ZYVIJUDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Partial agonist activity at mu opioid receptor (unknown origin) expressed in CHO cell membranes incubated for 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.35 nM (pChEMBL 8.079999923706055)
Descriptors: MW 484.56, ALogP 2.41, HBA 6, HBD 4, PSA 110.71, QED 0.42
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCN=[N+]=[N-])cc3)oc3ccccc3c2=O)c1
InChIKey: XDDDIZUXIRDKCU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 559.58, ALogP 5.55, HBA 9, HBD 0, PSA 142.19, QED 0.06
Compound (SMILES): CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1
InChIKey: CXENUIKHQIZUDG-UHFFFAOYSA-N
Target: Retinal dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94788
Assay: Inhibition of human ALDH1A2 assessed as NADH formation using propionaldehyde as substrate by spectrophotometery
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 392.48, ALogP 3.46, HBA 7, HBD 1, PSA 72.94, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(NCCc2ccccc2)cc1CCCCNC(=S)NCCC(=O)O
InChIKey: AVGRFRQFXKFCJM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys(Su)-AMC as substrate in presence of NAD+ by fluorescence based analysis
Measurement: IC50 = 14190.58 nM (pChEMBL 4.849999904632568)
Descriptors: MW 492.67, ALogP 2.97, HBA 5, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3ncc(C#N)c(-c4cn(C)c5ccccc45)n3)cc2)CC1
InChIKey: NSMGEZSPFGMTPE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.53, ALogP 3.92, HBA 7, HBD 1, PSA 90.08, QED 0.51
Compound (SMILES): O=C(N[C@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2c(F)cccc2[nH]1
InChIKey: SQWVPTXCPBSMKG-OAHLLOKOSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by fluorescence polarization assay
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 468.22, ALogP 3.04, HBA 3, HBD 4, PSA 102.42, QED 0.43
Compound (SMILES): Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1Cc1ccccc1
InChIKey: BFDADFMMNADXMI-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR in human HEK293 cells measured after 5 mins by FLIPR assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 414.48, ALogP 4.9, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): Cn1cc(-c2cc(C(=O)NC3CCOCC3)cc(Cc3ccccc3)n2)nn1
InChIKey: REDSIISSBNGTTK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 377.45, ALogP 2.38, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO
InChIKey: IHPLYTHECYNRBF-PVPMGCCUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 540.55, ALogP 5, HBA 4, HBD 3, PSA 54.53, QED 0.33
Compound (SMILES): OC1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
InChIKey: RUOVJGSFCGUFDC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 341.43, ALogP 2.64, HBA 4, HBD 1, PSA 39.6, QED 0.93
Compound (SMILES): Clc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)C2
InChIKey: HVROSOVHMGPEMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 341.89, ALogP 3.66, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc4c3CC(c3ccccc3)CC4=O)cc2)cc1
InChIKey: QTOACEUUFAWSQT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.56, ALogP 4.89, HBA 5, HBD 1, PSA 81.06, QED 0.46
Compound (SMILES): COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCOC/C=C/COc3cccc2c3)cc1OC
InChIKey: MDPYBQRKSBXYSJ-SGYAFFFDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Displacement of fluorescent tracer 5-(3-(4-((1S,5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-3-(pyridin-3-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-5-yl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3H-xanthen-9-yl)benzoate from recombinant full length C-terminal FLAG-tagged FKBP52 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by fluorescence polarisation competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 771.95, ALogP 8.03, HBA 10, HBD 0, PSA 111.22, QED 0.16
Compound (SMILES): CN(c1cccnc1)c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: ZGWKNMYDLPYDLM-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethylation incubated for 48 hrs by HTRF assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.41, ALogP 2.97, HBA 8, HBD 1, PSA 80.47, QED 0.56
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCNC(=N)NC(=O)NCCCCNC(=O)CCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: JBCDYUYFYHWGEC-QKUYTOGTSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Displacement of [3H]UR-KK200 from human neuropeptide Y Y4 receptor expressed in CHO-mtAEQ cells co-expressing Gqi5 measured after 90 mins by scintillation counting analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 958.14, ALogP -3.29, HBA 12, HBD 18, PSA 438.73, QED 0.04
Compound (SMILES): c1ccc(COc2cccc(-c3nc4sccn4c3-c3ccncn3)c2)cc1
InChIKey: GKFYUJHVBXYBEI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-RAF (unknown origin) incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 384.46, ALogP 5.1, HBA 6, HBD 0, PSA 52.31, QED 0.42
Compound (SMILES): NCC#Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1
InChIKey: KBZSULDHAUHAJE-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of fluorescent antagonist binding to mouse P2Y14 receptor expressed in HEK293 cells preincubated with compound for 30 mins followed by fluorescent antagonist addition and measured after 30 mins by flow cytometry analysis
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 462.43, ALogP 4.63, HBA 5, HBD 2, PSA 94.03, QED 0.43
Compound (SMILES): CCC(NC(=O)c1ccc(Cl)cc1)[C@H]1[C@@H]2C[C@@H](n3cnc4cc(F)ccc43)C[C@@H]21
InChIKey: MYCSOYFHSBECSR-DNCGZWEUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 mins in presence of NADPH by LCMS/MS analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.91, ALogP 5.23, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: MAYYEBOETSKLHO-NUFUQFPKSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O55239
Assay: Inhibition of mouse recombinant NNMT using nicotinamide and SAM as substrate assessed as reduction in 1-methyl-nicotinamide formation incubated for 2 hrs by RapidFire Mass spectroscopy
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1273.57
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(Cc3ccc(C)cc3)c2=O)cc1
InChIKey: WIBLDQLATQPANS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Agonist activity at Gal4-fused mouse PPARalpha co-expressed with RXRalpha in monkey CV1 cells assessed as PPRE transcriptional activation incubated for 45 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 513.64, ALogP 5.18, HBA 6, HBD 1, PSA 86.35, QED 0.3
Compound (SMILES): COc1ccc(-c2nccc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)n2)cc1
InChIKey: CXUQOAHCFUIOJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 measured by stopped flow CO2 hydrase assay
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 438.47, ALogP 1.96, HBA 9, HBD 1, PSA 135.11, QED 0.46
Compound (SMILES): COCn1cc(-c2cccc(-c3n[nH]c4ccc(-c5nncn5C(C)C)cc34)c2)cn1
InChIKey: AOSNBGSBYQTXCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 in human HEK293 cells transfected with AP1 assessed as inhibition of AP1-induced firefly luciferase activity preincubated for 1 hr followed by PMA stimulation and measured after 6 hrs by luciferase reporter assay
Measurement: IC50 = 9808 nM (pChEMBL 5.010000228881836)
Descriptors: MW 413.49, ALogP 4.54, HBA 7, HBD 1, PSA 86.44, QED 0.44
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n3c4nc(c(F)cc24)-c2c(F)cccc2OCCCc2ccnc(C(C)C)c2-3)[C@@H](C)C1
InChIKey: OSOMTGWZPCMAGA-IBGZPJMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H358 cells assessed as reduction in Erk1/2 phosphorylation level measured for 8 hrs by Western blot analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 586.64, ALogP 4.79, HBA 8, HBD 0, PSA 93.45, QED 0.32
Compound (SMILES): Cc1cc(C(=O)N(CC(c2ccccc2)c2ccccc2)C(C)CN2CCOCC2)cn(C)c1=O
InChIKey: RXPQCAPQBGDMTD-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 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 473.62, ALogP 3.69, HBA 5, HBD 0, PSA 54.78, QED 0.5
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](NC(=O)c2ccc3c(cnn3-c3cccc(F)c3)c2)CC1
InChIKey: AWJZSXZTZBLZIA-UAPYVXQJSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of human HPGDS assessed as reduction in PGD2 formation using PGH2 as substrate by mass spectrometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 395.48, ALogP 4.22, HBA 4, HBD 2, PSA 67.15, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)Nc2ccc(Oc3ncnc4c3CCN(C3CCN(CC5CC5)CC3)C4)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O
InChIKey: GINRVSOEUKVVID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of Mer (unknown origin) by cell free assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 671.75, ALogP 4.93, HBA 10, HBD 1, PSA 114.59, QED 0.27
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(F)c2)CC1)c1cncc(NC(=O)c2ccnc(NC(=O)C3CC3)c2)c1
InChIKey: KEUNJQULSSTRRQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel recombinant AChE preincubated for 1 min in presence of DNTB followed by addition of acetylthiocholine iodide substrate and measured after 20 mins by Ellman's method
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 530.6, ALogP 3.86, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC(C)C[C@@H]1CNC(=N)N1C[C@@H]1CCCN1[C@@H](CC1CCCCC1)N1C[C@@H](C(C)C)N(CC2CCC(C(C)(C)C)CC2)C1=N
InChIKey: XFSJDHSHLFQPGT-DGIOHOOTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 612.01, ALogP 7.43, HBA 3, HBD 3, PSA 72.69, QED 0.23
Compound (SMILES): CNC(=O)c1ccc2c(c1)CC1(C2)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C
InChIKey: KJNFUKYWWSXYPS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wild type androgen receptor in castration-resistant 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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 458.47, ALogP 3.04, HBA 4, HBD 1, PSA 76.44, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5c(OC)cccc5o4)n3)cc1)CC2
InChIKey: XYLWMOIQRWOPOJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp (unknown origin) expressed in MES-SA/DX5 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring reduction in paclitaxel EC50 at 50 nM incubated for 72 hrs in presence of paclitaxel by SRB assay (Rvb = 294.6 nM)
Measurement: EC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 718.77, ALogP 5.33, HBA 13, HBD 1, PSA 152.3, QED 0.17
Compound (SMILES): C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CCC(=O)O)O2)c1ccccc1C
InChIKey: VQGMDZNZLVXCRY-SLTDHEAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at human ROR-gamma LBD expressed in HEK293 cells assessed as transcriptional activity in presence of ursolic acid by Gal4-luciferase reporter assay
Measurement: EC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 545.58, ALogP 6.4, HBA 4, HBD 1, PSA 83.91, QED 0.35
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(NCc3ccc(S(=O)(=O)F)cc3)cc2)n1
InChIKey: LMSBIEPRLPVMLY-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 preincubated with enzyme for 3 hrs followed by substrate and ATP addition by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 640.14, ALogP 5.56, HBA 10, HBD 3, PSA 128.79, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)O)cc1OCCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
InChIKey: JCKLBBBTCDBKSC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Positive allosteric modulator activity at rat mGlu2 receptor transfected in GIRK channel overexpressing cells assessed as potentiation of glutamate-induced response by thallium mobilization assay
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 428.53, ALogP 5.56, HBA 5, HBD 2, PSA 93.06, QED 0.38