lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(CCCCN)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: FETBHURBBZDAKM-YTMVHBNOSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 9.98 nM (pChEMBL 8)
Descriptors: MW 2405.79
Compound (SMILES): CN1CCN(C(c2ccccn2)c2ccc3cccnc3c2O)CC1
InChIKey: BFFBQQGTYYGIFR-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 334.42, ALogP 2.67, HBA 5, HBD 1, PSA 52.49, QED 0.8
Compound (SMILES): c1ncn(Cc2ccc(-c3noc(-c4ccc(C5=NCCN5)cc4)n3)cc2)n1
InChIKey: PNYIGMHMNHQFAH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 371.4, ALogP 2.39, HBA 8, HBD 1, PSA 94.02, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: UJGDDYUUQMGVCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.47, ALogP 2.4, HBA 6, HBD 2, PSA 105.98, QED 0.48
Compound (SMILES): OCc1c(F)ccc(-c2ccc3nc(-c4ccc(Cl)cc4)cn3c2)c1F
InChIKey: LAORQXHNMGSLSK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at full-length Gal4-fused NOT (unknown origin) expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.79, ALogP 5.09, HBA 3, HBD 1, PSA 37.53, QED 0.54
Compound (SMILES): COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4cc(C)ccc4o3)c2)cc1
InChIKey: HIJUDAMMMHFJFH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28562
Assay: Inhibition of His-tagged DUSP1 catalytic domain (152 to 323 residues) (unknown origin) using DiFMUP as substrate incubated for 30 mins by spectrofluorometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 417.49, ALogP 4.94, HBA 5, HBD 2, PSA 76.39, QED 0.46
Compound (SMILES): COC(=O)c1cccc2nc(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)[nH]c12
InChIKey: MXASSMDFEIAXPU-STZFKDTASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 510.51, ALogP 3.04, HBA 7, HBD 3, PSA 153.47, QED 0.26
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(C)c3)c2cc1O[C@H]1CCN(C(C)=O)C1
InChIKey: HLMVRXZLQMUHAI-UZLBHIALSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 434.54, ALogP 4.43, HBA 6, HBD 1, PSA 76.58, QED 0.62
Compound (SMILES): CC(NCC(=O)N1CCCc2ccccc21)c1ccccc1
InChIKey: MUNKDGJCJYOMFJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14831
Assay: Allosteric agonist activity at human mGlu7 expressed in CHO cells assessed as reduction in forskolin-induced cAMP production after 30 mins by cAMP reagent-based assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.4, ALogP 3.32, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(OCc3cn(Cc4ccc(Br)cc4)nn3)cc2)S1
InChIKey: UOCHXCVPYZVORD-NVMNQCDNSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 471.34, ALogP 3.99, HBA 7, HBD 1, PSA 86.11, QED 0.55
Compound (SMILES): Cl.Cl.Cl.O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1
InChIKey: ZBVCLZMNYXJVMV-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of ferroportin in human T47D cells assessed as blocking of iron export incubated for 20 hrs using [58]Fe by inductively coupled plasma mass spectrometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 408.44, ALogP 2.39, HBA 6, HBD 3, PSA 108.73, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)N1CC=C(c2cccc3c2C(=O)c2ccccc2C3=O)CC1
InChIKey: WAAULLSROCPWBM-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of PDK4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 389.45, ALogP 4.49, HBA 4, HBD 0, PSA 63.68, QED 0.62
Compound (SMILES): CC(C)OCC(C)(C)Nc1cc(-c2ccncc2)nc2cnccc12
InChIKey: GGLVMGDTSSPCDX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase LATS1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95835
Assay: Inhibition of human LATS1 kinase domain (589 to 1130 amino acids) incubated for 30 mins by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.44, ALogP 4.31, HBA 5, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): COc1ccccc1-c1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1
InChIKey: DQQLAGFBSPNAKU-AQYVVDRMSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 497.65, ALogP 6.04, HBA 8, HBD 3, PSA 102.91, QED 0.29
Compound (SMILES): Cc1cc(=O)c(O)cn1Cc1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: ZPOPMBOZYWLELY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells incubated for 15 mins with substrate p-Tyramine by fluorescence assay
Measurement: IC50 = 145.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 407.4, ALogP 3.74, HBA 6, HBD 1, PSA 81.67, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCC(C)C4)cc3)cc(=O)c2c1
InChIKey: JYRHSSRVHVHKHL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor stably expressed in HEK293 cell membrane after 90 mins
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 433.59, ALogP 6.44, HBA 4, HBD 0, PSA 42.68, QED 0.36
Compound (SMILES): Cn1cc(-c2ccc(C(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21
InChIKey: XLKUKOXKOULLDW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.39, ALogP 3.61, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(C(F)(F)F)nc2)cc1
InChIKey: WXLGXMLWEIXZHQ-SJORKVTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human C-terminal His10-tagged BACE1 using Mca-SEVNLDAEFRK(Dpn)RR-NH2 as substrate measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.43, ALogP 2.79, HBA 4, HBD 2, PSA 57.26, QED 0.82
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: SPABSXKKLPWLFK-AIHCDIAPSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1769.13
Compound (SMILES): Cc1c(N2CCN(Cc3ccccc3C#N)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIKey: DRDMYDIBYOUTAQ-LJAQVGFWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 570.64, ALogP 3.54, HBA 8, HBD 1, PSA 100.29, QED 0.35
Compound (SMILES): CNC(=O)c1ccc(NC(=O)[C@H](Cc2ccc(-c3cc4[nH]cc(C(=O)O)c(=O)c4cc3C)cc2)NC(=O)[C@H]2CC[C@H](CN)CC2)cc1Cl
InChIKey: LCMPWMFTZAUSIJ-KOVHPOKXSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 672.18, ALogP 4.65, HBA 6, HBD 6, PSA 183.48, QED 0.14
Compound (SMILES): CCCCCn1cc(C(=O)c2ccc(C(N)=O)c3ccccc23)c2ccccc21
InChIKey: QKQRTRINKOPJFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor
Measurement: Ki = 96.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 384.48, ALogP 5.31, HBA 3, HBD 1, PSA 65.09, QED 0.35
Compound (SMILES): COc1c(Cl)cc(Cl)cc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: IJJHYDKPEOJCJN-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 532.37, ALogP 6.45, HBA 5, HBD 1, PSA 74.59, QED 0.4
Compound (SMILES): COC[C@@H](C)Nc1cc(NC(=O)N2CCCc3cc(CN4CCCCOC4=O)c(C=O)nc32)ncc1C#N
InChIKey: KKJMPXBLFLQRJJ-QGZVFWFLSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 521.58, ALogP 3.32, HBA 9, HBD 2, PSA 149.78, QED 0.5
Compound (SMILES): COc1ncc(-c2ccc3ncc(-c4nnc(-c5cccc(C(=O)O)c5)o4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: UGCMNZKDZKFUIU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full-length N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 1 hr by kinase-glo assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 604.55, ALogP 4.9, HBA 10, HBD 2, PSA 161.81, QED 0.24
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C)c1)c1ccccc1
InChIKey: PSINVMUWFHXKSA-GSDWXQOLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 408.5, ALogP 6.04, HBA 3, HBD 1, PSA 55.12, QED 0.31
Compound (SMILES): COc1cc(CC(=O)O)ccc1OS(=O)(=O)O
InChIKey: IACOAKYXFIWAQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 262.24, ALogP 0.5, HBA 5, HBD 2, PSA 110.13, QED 0.74
Compound (SMILES): COc1ccc(CCOCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WZYKETQNVWSQLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 418.58, ALogP 5.96, HBA 4, HBD 1, PSA 43.38, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1ccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)cc1
InChIKey: LFLZBYDRBXMIRA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 438.48, ALogP 3, HBA 5, HBD 2, PSA 93.09, QED 0.48
Compound (SMILES): Cc1c(-c2c(C)c(=O)[nH]c(=O)n2C)ccc2c1CCN2c1nccc2occc12
InChIKey: DMKPXRAODPTVHD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 388.43, ALogP 3.19, HBA 6, HBD 1, PSA 84.13, QED 0.57
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1
InChIKey: VDTITZXGIABRLG-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC10 (unknown origin) measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 320.39, ALogP 3.69, HBA 3, HBD 2, PSA 54.26, QED 0.57
Compound (SMILES): C#CCN(c1ccc2ncnc(N)c2c1)c1c(Cl)cccc1Cl
InChIKey: RNSBCNXMFMWIPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of human DOTL1 (2 to 416 residues)-mediated methylation of nucleosome preincubated for 30 mins followed by addition of S-[methyl-3H-] adenosyl-L-methionine and nucleosome measured after 180 mins by scintillation proximity assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 343.22, ALogP 4.29, HBA 4, HBD 1, PSA 55.04, QED 0.72
Compound (SMILES): C=CC(=O)N1CC[C@H](n2cc(-c3cc4cc(C)cc(OC)c4s3)c3c(N)ncnc32)C1
InChIKey: ZMYXCQOKPQVAIY-HNNXBMFYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 433.54, ALogP 4.17, HBA 7, HBD 1, PSA 86.27, QED 0.49
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c(Cl)c1CC(F)(F)F
InChIKey: PYLOODPJFPYIJW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 491.9, ALogP 4.43, HBA 7, HBD 1, PSA 85.95, QED 0.44
Compound (SMILES): Cn1nc(-c2ccccc2)cc1C(=O)NCc1ccc(C(=O)O)cc1
InChIKey: JHOWUMTYCHRFQN-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 335.36, ALogP 2.72, HBA 4, HBD 2, PSA 84.22, QED 0.75
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCN(c3ccccn3)CC2)ccc2cccnc12
InChIKey: OZSANKKZTCLFJI-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.48, ALogP 3.64, HBA 6, HBD 1, PSA 65.38, QED 0.57
Compound (SMILES): CC(F)(F)CN1C(=O)[C@]2(C)COCCN2c2nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc21
InChIKey: TVISMJDQTRLBBY-QFIPXVFZSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.5, ALogP 3.02, HBA 6, HBD 2, PSA 99.69, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: MRKJLUNNZUEZAT-QTFZJSDKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 726.94, ALogP 2.04, HBA 10, HBD 4, PSA 171.36, QED 0.15
Compound (SMILES): Nc1ncnc2c1c(Sc1ccc3ccccc3c1)nn2[C@H]1C[C@H](O)[C@H](COS(N)(=O)=O)O1
InChIKey: NROUWFYKUTWUHF-HRCADAONSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 488.55, ALogP 1.58, HBA 11, HBD 3, PSA 168.47, QED 0.36
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(C)C)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: RYOGAHCKJKJFFT-BIRWCAQUSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 31732 nM (pChEMBL 4.5)
Descriptors: MW 3724.37
Compound (SMILES): COc1ccccc1N1CCN(CCCN2CCCc3ncsc3C2)CC1
InChIKey: JTOJOXGQNGJXCT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO-K1 cell membrane incubated for 2 hrs by MicroBeta Trilux scintillation counting method
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 386.57, ALogP 3.11, HBA 6, HBD 0, PSA 31.84, QED 0.76
Compound (SMILES): O=c1nc(SCc2cc(F)c(F)cc2F)nc(SCc2cccc(Cl)c2)[nH]1
InChIKey: UGRXQEHAMWBPHA-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha using supercoiled pNO1 plasmid as substrate after 30 mins by HTS assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 429.88, ALogP 4.82, HBA 5, HBD 1, PSA 58.64, QED 0.45
Compound (SMILES): CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC/C=C/C[C@@H]3C[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@]4(C)[C@H]3O)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
InChIKey: FTLXEEZMWYOWNE-PFBVQCKNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of Estrogen receptor (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 870.1, ALogP 6.15, HBA 11, HBD 6, PSA 206.74, QED 0.13
Compound (SMILES): Cc1cc(NC(=O)Cc2ncc(-c3ccccc3)o2)n(C2CCCCC2)n1
InChIKey: IFBJZEMBFDOSNU-UHFFFAOYSA-N
Target: Kir3.1/Kir3.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48051
Assay: Activation of human GIRK1/2 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 364.45, ALogP 4.53, HBA 5, HBD 1, PSA 72.95, QED 0.72
Compound (SMILES): COc1cc(C[C@H](N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc(OC)c1O
InChIKey: CZJSJSCOTWQHGC-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 631.73, ALogP 1.21, HBA 8, HBD 5, PSA 186.31, QED 0.18
Compound (SMILES): Oc1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1
InChIKey: OROJKYOJYHXJJK-BQYQJAHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full length LSD1 (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 peptide as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 289.33, ALogP 4.33, HBA 3, HBD 2, PSA 53.35, QED 0.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: JPKCFPMOINBPTJ-KGIVRMCMSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.033 nM (pChEMBL 10.479999542236328)
Descriptors: MW 3742.2
Compound (SMILES): CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccn2cnnc2c1
InChIKey: LUOJPVWKDGFANM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 1.93, HBA 8, HBD 2, PSA 114.69, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1
InChIKey: XUZBSZZDWKAIED-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 397.48, ALogP 6, HBA 5, HBD 1, PSA 64.11, QED 0.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
InChIKey: CIUMILJCEUDYER-YYROWISTSA-N
Target: Sclerostin (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q99P67
Assay: Inhibition of biotin-labeled rat recombinant sclerostin assessed as reduction in sclerostin interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 4322.73
Compound (SMILES): CCCC[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC)C(C)C)[C@@H](C)O
InChIKey: IVHLRICDLYXNSF-RZQIEMFVSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1597.93
Compound (SMILES): Cn1cc(-c2ccc3c(c2)C(C)(Cc2ccccc2)C(=O)N3)cn1
InChIKey: PXFSEAGTJRSUCG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 317.39, ALogP 3.54, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): COc1cc(C(=O)N2CCC(O)CC2)ccc1Nc1ccc2c(n1)N1CCCC[C@@H]1C(=O)N2C
InChIKey: CNXZBGZXQVDJRL-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Bio-JQ1 from recombinant human His6 tagged BRD4 bromodomain 1 by alphascreen assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 465.55, ALogP 2.77, HBA 7, HBD 2, PSA 98.24, QED 0.72
Compound (SMILES): CCCCCCC(C)(C)c1cc(OCCO)c2c(c1)OC(C)(C)c1cn(C)nc1-2
InChIKey: TVHNCUSXJIZYGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in HEK293 EBNA cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 400.56, ALogP 5.33, HBA 5, HBD 1, PSA 56.51, QED 0.58
Compound (SMILES): N#Cc1cccc(C(=O)Nc2cccc3c2CCC3N2CC3CCC(C2)N3C(=O)C2CCC2)c1
InChIKey: JHTKYRZXJIYYLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled biotinylated RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide-induced co-activator europium-labeled biotinylated SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 873.4 nM (pChEMBL 6.059999942779541)
Descriptors: MW 454.57, ALogP 4.27, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): Cc1c(C(=O)NCCC2=CCCCC2)oc2c1-c1[nH]ncc1CC2
InChIKey: BSSAFWSUFJCOBU-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 1740 nM (pChEMBL 5.760000228881836)
Descriptors: MW 325.41, ALogP 3.7, HBA 3, HBD 2, PSA 70.92, QED 0.84
Compound (SMILES): CCN1CCc2c(c3ccccc3n2CCC(=O)N2c3ccccc3Sc3ccccc32)C1
InChIKey: KKVLXBBVHBRIJD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 453.61, ALogP 6.24, HBA 4, HBD 0, PSA 28.48, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XCLGMOBLDKFAEO-CAPMYFLCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]-CCK-8 from human CCK1R expressed in human 1321N1 cell membranes after 2 hrs by SPA assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 1849.17
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nc(Nc2ccccc2C(N)=O)c2cc[nH]c2n1
InChIKey: BHYCJHSPIJOFSJ-RMKNXTFCSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using tubulin as substrate measured after 0 mins by [gamma-32P]-ATP assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.56, ALogP 3.61, HBA 8, HBD 5, PSA 150.29, QED 0.21
Compound (SMILES): COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2cccc(Cl)c2)CC1
InChIKey: DVPDVZYPIYEBPO-PMERELPUSA-N
Target: Transcriptional coactivator YAP1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46937
Assay: Inhibition of YAP1 (unknown origin) assessed as disruption in YAP1/OCT4 interaction by ELISA
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 577.12, ALogP 5.38, HBA 5, HBD 1, PSA 84.94, QED 0.29
Compound (SMILES): NC(=O)c1nc(-c2ccccc2O)c(-c2ccnc(NC(=O)C3CC3)c2)[nH]1
InChIKey: YNCGVGVXBSUEFC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 363.38, ALogP 2.29, HBA 5, HBD 4, PSA 133.99, QED 0.55
Compound (SMILES): C[C@@H](NC(=O)c1cc(-c2ccccc2)nn1C)c1ccc(NC(=N)N)cc1
InChIKey: LEIXJHOCVLBLCX-CYBMUJFWSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal His6-tagged human PHGDH (4 to 315 residues) assessed as effect on NADH fluorescence incubated for 2 hrs using 3-PG substrate in presence of 19 uM NAD+ and PSAT1 by diaphorase based luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.44, ALogP 2.88, HBA 4, HBD 4, PSA 108.82, QED 0.41
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: SPSNHNYTLIKLAR-PGGKNCGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 527.83, ALogP 2.87, HBA 5, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)N2C[C@@H](n3cc(C4CC4)nn3)C[C@H]2C(=O)N2CC[C@H](c3ccccc3)C2)ccc1CN
InChIKey: UOZIVEGXVLHOBN-GNKBHMEESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of human PRSS1 assessed as enzymatic cleavage of Benzoyl-GlyPro-Arg'Rh110-gammaGlu-OH by fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.63, ALogP 3.09, HBA 7, HBD 1, PSA 106.58, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Br
InChIKey: FIGSTBOGEVCKDC-UHFFFAOYSA-N
Target: Glutathione S-transferase omega-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P78417
Assay: Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli using S-(4-nitrophenacyl)glutathione as substrate preincubated for 2 mins followed by substrate addition by 4-NPG assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 355.64, ALogP 1.88, HBA 3, HBD 1, PSA 66.48, QED 0.84
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: NIHOWTRSKYEZDR-VOVWZQCXSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1804.01
Compound (SMILES): O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(OC(F)F)nc2)CC1)c1ccc(F)c(F)c1
InChIKey: MCXIURDZSUDTHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 648.04, ALogP 5.36, HBA 9, HBD 1, PSA 115.13, QED 0.22
Compound (SMILES): N=C1NC(=O)/C(=C/c2cncc(-c3ccc(C(F)(F)F)cc3)c2)S1
InChIKey: QMBBYLUZMCPMTA-MLPAPPSSSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of GST-tagged recombinant PI5P4Kalpha (unknown origin) incubated for 1 hr in presence of DPPS and PI5P by ADP-Glo assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.34, ALogP 3.91, HBA 4, HBD 2, PSA 65.84, QED 0.81
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cc2ccccc2cn1
InChIKey: PEBPSKWJKFZYCN-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of His6-tagged NOTUM purified from human HEK293S cells using OPTS as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 292.34, ALogP 3.56, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1cnc(Nc2ccc(S(N)(=O)=O)cc2)nc1Nc1nc2ccccc2s1
InChIKey: ZMMQBFMCEGTJCX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 412.5, ALogP 3.53, HBA 8, HBD 3, PSA 122.89, QED 0.46
Compound (SMILES): COc1ccc(-c2noc(CBr)c2-c2ccc(OC)cc2)cc1
InChIKey: ZGXAXMFPKWHSLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.23, ALogP 4.92, HBA 4, HBD 0, PSA 44.49, QED 0.59
Compound (SMILES): O=C(O)CC(=O)NC(C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1
InChIKey: WTLCDWFZFNAAAA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of soluble human APN ectodomain stably expressed in HEK293 GnTI(-) cells using H-Leu-NHMec as substrate preincubated for 10 mins followed by substrate addition and measured for 1 hr by spectrofluorimetric method
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 382.29, ALogP 1.91, HBA 4, HBD 4, PSA 115.73, QED 0.26
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3ccc(F)cc3CC[C@H]2C2CC2)C1=O
InChIKey: QULMQLITKMCMAK-NEKDWFFYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 520.56, ALogP 3.45, HBA 5, HBD 2, PSA 108.05, QED 0.64
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GGNLRFMGAYAJOC-ILVPIRNXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 4401.98
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: LOYINMXBROZVLT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at full length human LXRalpha expressed in HEK293 cells harboring LXRE-Luc promoter by luciferase reporter gene assay
Measurement: EC50 = 396 nM (pChEMBL 6.400000095367432)
Descriptors: MW 263.3, ALogP 3.27, HBA 4, HBD 0, PSA 47.78, QED 0.71
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1F)c1c(-c2ccccc2)[nH]c2cc(F)ccc12
InChIKey: MWAJPKOLYIAOKQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 378.38, ALogP 5.52, HBA 2, HBD 1, PSA 58.93, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(O)cc1
InChIKey: OIARJOLWLNTRJC-UHFFFAOYSA-N
Target: Superoxide dismutase [Cu-Zn] (SINGLE PROTEIN), Homo sapiens
UniProt: P00441
Assay: Inhibition of human erythrocyte CuZn-SOD
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.39, ALogP 3.81, HBA 4, HBD 1, PSA 43.78, QED 0.8
Compound (SMILES): CS(=O)(=O)N(CCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1
InChIKey: MZNOPBZVMXIFKO-NUNAXRQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.65, ALogP 3.34, HBA 4, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): Cc1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)n2nc(SCc3ccccc3)nc2n1
InChIKey: HVQWYLREZNDOEI-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 454.6, ALogP 4.22, HBA 8, HBD 1, PSA 84.65, QED 0.58
Compound (SMILES): Cc1cc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2C)nn1C
InChIKey: NAVYDVVBGLFKKZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 insect cells pretreated with compound followed by Fluor de Lys deacetylase substrate addition by fluorescence method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 344.4, ALogP 1.79, HBA 8, HBD 2, PSA 97.86, QED 0.55
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: FVSMOECHMBICED-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 280.33, ALogP 2.82, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(OC)c(OC)cc1C
InChIKey: QXUDOYJGRSEHPZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 (308 to 731 residues) expressed in baculovirus expression system using tyrosine-4 peptide as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 6710 nM (pChEMBL 5.170000076293945)
Descriptors: MW 622.73, ALogP 5.42, HBA 10, HBD 4, PSA 132.98, QED 0.16
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(F)c(N3CCCC3)cc2F)C1
InChIKey: VWGLSOAHTWBVEV-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 320.34, ALogP 1.85, HBA 4, HBD 1, PSA 59.37, QED 0.86
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccc(Cl)s3)nc21
InChIKey: PTBWPRUCDRDGLJ-ZVGWPWKESA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from recombinant human A3AR expressed in HEK293 cell membranes measured after 60 mins by liquid scintillation counting method
Measurement: Ki = 8.17 nM (pChEMBL 8.09000015258789)
Descriptors: MW 492, ALogP 3.51, HBA 8, HBD 3, PSA 96.09, QED 0.37
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)CC5CCN(C(=O)OCc6ccccc6)CC5)cc4)c12)CCC3
InChIKey: QGNSZBJRIPEWSL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 524.63, ALogP 4.87, HBA 7, HBD 2, PSA 115.37, QED 0.37
Compound (SMILES): CN(C)CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: IDDJLCFKYUIUIY-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 462.56, ALogP 4.17, HBA 8, HBD 3, PSA 127.13, QED 0.39
Compound (SMILES): COc1ccc(N/N=C/c2ccc(-c3ccc(/C=N/Nc4ccc(OC)cc4)cc3)cc2)cc1
InChIKey: GZQTZQVYCUTGID-CZYCKNNWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of [3H]-dofetilide binding to human ERG expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 450.54, ALogP 6.26, HBA 6, HBD 2, PSA 67.24, QED 0.23
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)c2cccnc2C(F)(F)F)cc1
InChIKey: SQBRKYYJEYSFMY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHKKAc as substrate
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.27, ALogP 2.15, HBA 4, HBD 3, PSA 91.32, QED 0.59
Compound (SMILES): CN1CCN(c2ccc(-c3n[nH]c4cc([C@@H]5C[C@@]56C(=O)Nc5ccc(F)cc56)ccc34)cn2)CC1
InChIKey: IWDQHFKKTHSUKI-IDISGSTGSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 (unknown origin)
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 468.54, ALogP 3.89, HBA 5, HBD 2, PSA 77.15, QED 0.48
Compound (SMILES): C[C@@H]1C(=O)N[C@@](O)(Cc2ccccc2)c2nc3c(c(=O)n21)C=CC=CO3
InChIKey: LTIOSJQYEGEEHY-CWTRNNRKSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.36, ALogP 1.24, HBA 6, HBD 2, PSA 93.45, QED 0.85
Compound (SMILES): COc1cc(CNC(=O)c2c(OC)cc(=O)n3c2CCC3)cc(OC)c1OC
InChIKey: RYWLDBHNDSBOKM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human full-length N-terminal His-tagged LDHA (1 to 332 residues) expressed in Escherichia coli using sodium pyruvate as substrate incubated for 10 mins
Measurement: EC50 = 4580 nM (pChEMBL 5.340000152587891)
Descriptors: MW 388.42, ALogP 1.76, HBA 7, HBD 1, PSA 88.02, QED 0.78
Compound (SMILES): Cc1cc(Nc2ccc(N3CCN(C)CC3)cc2)n2nc(SCc3nc4ccccc4[nH]3)nc2n1
InChIKey: YMPCSSJFKYSFEG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.62, ALogP 4.1, HBA 9, HBD 2, PSA 90.27, QED 0.35
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(C4CC4)n3)n(-c3ccccc3)n2)cc1C
InChIKey: DBAZHNMKICPZRD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 629 nM (pChEMBL 6.199999809265137)
Descriptors: MW 458.59, ALogP 5.19, HBA 6, HBD 2, PSA 88.49, QED 0.37
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(Cl)cc2F)C1C1CCCCC1
InChIKey: VQNLJXWZGVRLBA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR2b expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 351.81, ALogP 4.18, HBA 3, HBD 1, PSA 57.61, QED 0.89