lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1cc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-c2ccccc2)cn1
InChIKey: ZADUJRZZPVOADJ-VGOFRKELSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R expressed in CHOK1 cell membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 469.55, ALogP 4.35, HBA 6, HBD 1, PSA 108.21, QED 0.6
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CC3CCCC3)[nH]c(=O)c2s1
InChIKey: WKAMPKSOGHVOJB-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 314.41, ALogP 3.42, HBA 4, HBD 2, PSA 74.43, QED 0.78
Compound (SMILES): CCCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: YTJBCMWEQPWTAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 342.53, ALogP 4.65, HBA 2, HBD 0, PSA 23.55, QED 0.64
Compound (SMILES): Cc1cnnn1CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C
InChIKey: FYKXKSHDWOPKIU-DZXZBOGNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Positive allosteric modulation of GABAA receptor alpha1beta2gamma2 (unknown origin) expressed in mouse LTK cells assessed as potentiation of GABA-mediated increase in channel current under holding potential at -80 mV preincubated for 30 secs followed by GABA stimulation for 2 secs by automated patch clamp assay
Measurement: EC50 = 1604 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.58, ALogP 4.18, HBA 5, HBD 1, PSA 68.01, QED 0.83
Compound (SMILES): Cc1[nH]c(-c2cc(NS(C)(=O)=O)ccc2Oc2ccccc2)c2nc[nH]c(=O)c12
InChIKey: JFLBWMRPEABFBV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.46, ALogP 3.39, HBA 5, HBD 3, PSA 116.94, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@@H](Sc1cccc(Cl)c1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NIJZHTWEUOVZCT-MJPVMZQBSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1383.6 nM (pChEMBL 5.860000133514404)
Descriptors: MW 1209.82
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccc(F)cc1
InChIKey: ZGNNIODERBGALT-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 237.32, ALogP 3.22, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCCCCCCCCCCC(c1ccc(F)cc1)c1c(O)c2ccccc2oc1=O
InChIKey: VDAITYXPNHMLAP-UHFFFAOYSA-N
Target: Vitamin K epoxide reductase complex subunit 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6TEK4
Assay: Inhibition of VKORC1 in rat liver microsomes in presence of 0.003 to 0.2 mM vitamin K
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.56, ALogP 7.69, HBA 3, HBD 1, PSA 50.44, QED 0.24
Compound (SMILES): CCOC(=O)[C@H](CCC(=O)NCCC1CCN(Cc2ccccc2)CC1)NC(=O)c1ccc2cc(OC)ccc2c1
InChIKey: WRHFBOQIYDLZNC-PMERELPUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured for 5 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 559.71, ALogP 4.71, HBA 6, HBD 2, PSA 96.97, QED 0.29
Compound (SMILES): O=C(CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)NCC(=O)OCc5ccccc5)cnc34)cccc2c1)NCC(=O)OCc1ccccc1
InChIKey: ZDPCBPHQTOFVFY-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 816.92, ALogP 4.76, HBA 12, HBD 4, PSA 194.78, QED 0.07
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2cc3cnccc3s2)cc1
InChIKey: VDUYIWYYPNLOON-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 402.48, ALogP 4.06, HBA 5, HBD 3, PSA 97.11, QED 0.44
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: XQQCWHHHQWVAGC-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent betaine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P48065
Assay: Inhibition of human BGT1 expresses in tsA201 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 312.39, ALogP 3.22, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): N#CCn1c(C#N)ccc1-c1ccc(O)cc1F
InChIKey: MCCZTTXTERBUFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human androgen receptor expressed in African green monkey COS cells after 3.5 hrs by scintillation and luminescene counting
Measurement: IC50 = 6032 nM (pChEMBL 5.21999979019165)
Descriptors: MW 241.22, ALogP 2.4, HBA 4, HBD 1, PSA 72.74, QED 0.88
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)CC3)nc12
InChIKey: PYDVJBPGFWXTDE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using histone as substrate measured after 1 hr in presence of biotinylated NAD+ by ELISA
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 305.31, ALogP 0.36, HBA 4, HBD 3, PSA 118.1, QED 0.74
Compound (SMILES): O=C1COC(c2ccc(/C=C/c3ccccc3)cc2)=NN1
InChIKey: GEWXFXLBEKKUCS-VOTSOKGWSA-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 assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 30 mins followed by substrate addition after 30 mins by Amplex red reagent based assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 278.31, ALogP 2.67, HBA 3, HBD 1, PSA 50.69, QED 0.88
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Nc3cccc(Cl)c3)cc2c1
InChIKey: KALLMFKCLAJULE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 9.03 nM (pChEMBL 8.039999961853027)
Descriptors: MW 329.74, ALogP 3.71, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): O=C(NCc1ccccn1)n1c(-c2cccs2)cc2ccccc21
InChIKey: VWOAWNHKJWXMQE-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 = 81160 nM (pChEMBL 4.090000152587891)
Descriptors: MW 333.42, ALogP 4.52, HBA 4, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cc2ccccc2[nH]1.Cl
InChIKey: DOPXLNGFUQTRED-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC#CCOc3c(F)cc(F)cc3C(=O)N2)CC1
InChIKey: IKABXDWDKIDDMZ-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human CatL using Cbz-Phe-Arg-AMC as substrate measured over 30 mins by fluorimetric method
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 485.87, ALogP 2.91, HBA 5, HBD 2, PSA 100.45, QED 0.64
Compound (SMILES): Oc1cccc(Nc2ncnc3ccc(NC(=S)NCc4ccccc4)cc23)c1
InChIKey: XRPWZCQKYPEIGU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.5, ALogP 4.57, HBA 5, HBD 4, PSA 82.1, QED 0.36
Compound (SMILES): N[C@H]1CC[C@H](CCNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1
InChIKey: GPWHPAPWDUMHKB-HAQNSBGRSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 432.97, ALogP 4.06, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): CC(C)(N)CCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCCc2cccnc21
InChIKey: OWWQLCCEAAGOJW-PKTZIBPZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 in CCRF-CEM cells assessed as decrease in SDF-1alpha stimulated Ca2+ flux preincubated for 25 mins followed by SDF-1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 392.59, ALogP 3.99, HBA 4, HBD 2, PSA 54.18, QED 0.75
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCOP(N)(=O)N(CCCl)CCCl
InChIKey: JTZXTHGTQRHIRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 580.81, ALogP 5.81, HBA 7, HBD 2, PSA 111.83, QED 0.14
Compound (SMILES): COC(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(C(C)(C)CC(C)(C)C)cc2)c1
InChIKey: QMCXVSNQCUTLQV-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.57, ALogP 5.69, HBA 5, HBD 2, PSA 84.86, QED 0.3
Compound (SMILES): Cc1cc(-c2sc(Cc3cccc(C(F)(F)F)c3)nc2C)ccc1C(N)=O
InChIKey: UKNXMVOMSOXHFH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 390.43, ALogP 5.14, HBA 3, HBD 1, PSA 55.98, QED 0.67
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: MTJKPLHHGVZHDG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 333.41, ALogP 3.1, HBA 3, HBD 3, PSA 101.29, QED 0.8
Compound (SMILES): CCN(CC)c1ccc(-c2c3ccccc3[n+](C)c3ccccc23)cc1.F[B-](F)(F)F
InChIKey: LJYRFWOVKRFWDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 341.48, ALogP 5.33, HBA 1, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): COC[C@@H](C)n1c(-c2cn3c(C)nnc3c(NC(C)C)n2)nc2cc3c(cc21)N(C(C)C)S(=O)(=O)C3(C)C
InChIKey: PMICXQNPCMHOHX-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated acetyl-histone H4 peptide as substrate after 30 mins in dark by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 540.69, ALogP 4.27, HBA 10, HBD 1, PSA 119.54, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(CN3CCOCC3)cc2)C2CCC2)cc1OC
InChIKey: NQAPPDDZGLLQAI-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 460.6, ALogP 3.28, HBA 6, HBD 0, PSA 68.31, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: XFYXSFSFAREFLQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 486.47, ALogP 3.3, HBA 4, HBD 2, PSA 92.5, QED 0.43
Compound (SMILES): N=C(Nc1ccc(I)cc1)Nc1ccc(I)cc1
InChIKey: VRTSVSOJRVUFCQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [125I]-IPAG from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 463.06, ALogP 4.35, HBA 1, HBD 3, PSA 47.91, QED 0.35
Compound (SMILES): N#Cc1ccnc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(Br)cc4)C(c4ccc(Cl)cc4)C3)o2)c1
InChIKey: AKLNNCQBTIZCOI-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-III (SINGLE PROTEIN), Homo sapiens
UniProt: P38919
Assay: Inhibition of MLN51-induced full-length human recombinant His6-tagged eIF4A3 RNA dependent ATPase activity expressed in Escherichia coli BL21(DE3) using single stranded poly(U) RNA as substrate after 30 mins by ADP-Glo luminescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.84, ALogP 5.36, HBA 6, HBD 0, PSA 103.33, QED 0.32
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2nccn2C)cc1
InChIKey: YUFRMRGFMLWIMO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 1786 nM (pChEMBL 5.75)
Descriptors: MW 341.44, ALogP 3.4, HBA 5, HBD 0, PSA 47.36, QED 0.69
Compound (SMILES): O=C(COc1ccc(C(=O)Nc2ccc(Br)cc2)cc1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: SRNOUPSRRHKNGU-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 631.27, ALogP 3.34, HBA 7, HBD 6, PSA 200.95, QED 0.17
Compound (SMILES): N#Cc1c[nH]c2nc(N)nc(-c3ccc(F)cc3)c12
InChIKey: NQJJTGOFIYFPOV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of recombinant human N-terminal GST-tagged IKKalpha (1 to 745 residues) expressed in baculovirus expression system using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 253.24, ALogP 2.22, HBA 4, HBD 2, PSA 91.38, QED 0.7
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncc3)[nH]c3ccc(Cl)cc23)c1
InChIKey: YTEIENLXHBJENY-QGZVFWFLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 13010 nM (pChEMBL 4.889999866485596)
Descriptors: MW 525.03, ALogP 4.1, HBA 5, HBD 3, PSA 121.02, QED 0.34
Compound (SMILES): CCc1cnc(N2CCC(n3ncc4cc(-c5ccc(S(C)(=O)=O)cc5)c(C)cc43)CC2)nc1
InChIKey: RXMLBSJNPKLEMT-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in Flp-In-T-Rex-HEK293 cells assessed as stimulation of cAMP level measured after 30 mins by HTRF assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 475.62, ALogP 4.61, HBA 7, HBD 0, PSA 80.98, QED 0.42
Compound (SMILES): CCC(=O)N1CCC(c2cc(O)n3nc(C)c(-c4ccc(F)cc4)c3n2)CC1
InChIKey: BWSWSYVPWWFGAR-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Agonist activity at mouse TRPC6 expressed in HEK293 cells co-expressing Gq11-PLCbeta fused M5 receptor assessed as increase in intracellular calcium level measured for 2.5 mins by Fluo-8-AM dye-based fluorescence assay
Measurement: EC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 382.44, ALogP 3.67, HBA 5, HBD 1, PSA 70.73, QED 0.75
Compound (SMILES): COc1ncc(-c2ccc3ncc(NCC4CCN(S(C)(=O)=O)CC4)c(OC)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LCZGBWSLJUYRTR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K p110alpha/p85alpha (unknown origin) using PIP2 as substrate after 1 hr by luminescent kinase-Glo assay
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 647.73, ALogP 4.48, HBA 9, HBD 2, PSA 139.82, QED 0.26
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ccc(-c2cccc(C(=O)O)c2)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: SDIFUXOSOGCLGY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 515.01, ALogP 8.44, HBA 3, HBD 3, PSA 87.66, QED 0.24
Compound (SMILES): Nc1ccc(CNC(=O)Nc2ccc(C(=O)Nc3ccccc3N)cc2)cn1
InChIKey: YXSLDJJKDNACFM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of human recombinant NAMPT using NAM as substrate preincubated for 5 mins followed by substrate addition measured after 15 mins by fluorescence assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 376.42, ALogP 2.82, HBA 5, HBD 5, PSA 135.16, QED 0.44
Compound (SMILES): C[C@H]1[C@H](NC(=O)OCCCCC2CCCCC2)C(=O)N1O
InChIKey: DTAMCKZXVYDWPG-AAEUAGOBSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of recombinant human spleen NAAA expressed in HEK293 cells using PAMCA as substrate preincubated for 10 mins followed by substrate addition measured after 50 mins by fluorescence assay
Measurement: IC50 = 47690 nM (pChEMBL 4.320000171661377)
Descriptors: MW 298.38, ALogP 2.45, HBA 4, HBD 2, PSA 78.87, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)N1CC2CC1CC2Oc1ncnc(Nc2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
InChIKey: CCXBRCLLCNNQLR-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as increase in cAMP stimulation measured after 60 mins by TR-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.55, ALogP 3.31, HBA 10, HBD 1, PSA 153.86, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3nccc3c2)CC1
InChIKey: WLSSDELGXZDINE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from human Dopamine D1 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): C=CC[C@H](NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)N(CC=C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(C)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JDLUCMOQKBOSFY-FKYUKEMUSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75, Tyr77] Pyr1-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes after 1 hr by gamma-counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1554.87
Compound (SMILES): COC(=O)c1c(C)cc(O)c(=O)c(O)c1Br
InChIKey: OPFOMEPHWQONFN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 289.08, ALogP 1.32, HBA 5, HBD 2, PSA 83.83, QED 0.76
Compound (SMILES): CCOC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OCC
InChIKey: HMPWDFBAVVUNDG-QTVNVXQXSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue cells assessed as induction of NF-kB transcriptional activity after 18 hrs by SEAP reporter gene assay
Measurement: EC50 = 2790 nM (pChEMBL 5.550000190734863)
Descriptors: MW 507.54, ALogP 0.43, HBA 9, HBD 4, PSA 169.36, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=[Se])NC(=O)c2ccccc2)cc1
InChIKey: NGJWOXMGEOMCQL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 15 mins followed by CO2 addition measured for 10 to 100 secs by stopped-flow assay
Measurement: Ki = 73.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 382.3
Compound (SMILES): C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C
InChIKey: UTBANFDHJZJOMN-ANRVEWNMSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at vitamin D receptor (unknown origin) expressed in HEK293 cells co-expressing pCMX-RXRalpha and pCMX-beta-galactosidase assessed as induction of receptor transactivation incubated for 16 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 384.6, ALogP 6.44, HBA 2, HBD 2, PSA 40.46, QED 0.61
Compound (SMILES): CCCC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: GHUYGQFIYHFZEW-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 401.5, ALogP 3.87, HBA 5, HBD 1, PSA 79.98, QED 0.69
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@]3(C)CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: NXTPAQYERLQIOM-RCZVLFRGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 483.59, ALogP 3.85, HBA 6, HBD 3, PSA 117.62, QED 0.35
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)cc3Cl)cc2F)ncn1
InChIKey: RHFJSQKINYLHQG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of recombinant human N-terminal GST-tagged RAF1 (306-end residues) expressed in baculovirus infected Sf21 cells in presence of [gamma33P]ATP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.25, ALogP 5.4, HBA 5, HBD 3, PSA 88.17, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: DWEBZJMPQVJZAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (563 to 688 residues) expressed in Escherichia coli BL21 (DE3)-R3-pRARE2 preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,12 diacetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 387.4, ALogP 2.84, HBA 6, HBD 0, PSA 73.54, QED 0.5
Compound (SMILES): Cc1nc(-c2cccc(Cl)c2Cl)sc1C(=O)N1CCOCC1
InChIKey: IXAXEXIXARPUQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.26, ALogP 3.9, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): C=C1C(=O)O[C@H]2c3c(C)c(OCc4ccccc4Br)cc(C)c3CC[C@@H]12
InChIKey: IRBNWCSCHCJSLT-LAUBAEHRSA-N
Target: Ubiquitin-conjugating enzyme E2 D3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61077
Assay: Binding affinity to human recombinant UbcH5c by SPR analysis
Measurement: Kd = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 413.31, ALogP 5.36, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): O=C(NO)c1ccc(CSc2cccc3cccnc23)cc1
InChIKey: FGZOFECIEVAKJR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 9.48 nM (pChEMBL 8.020000457763672)
Descriptors: MW 310.38, ALogP 3.65, HBA 4, HBD 2, PSA 62.22, QED 0.44
Compound (SMILES): CCC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1
InChIKey: BHXQPTQYAMMHQJ-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) in EDTA buffer after 2 hrs by flow cytometry
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 404.51, ALogP 3.81, HBA 5, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCC[C@@H]3C)nn2)CC1
InChIKey: XUYPBRWFTSNZDZ-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.56, ALogP 2.37, HBA 7, HBD 0, PSA 78.87, QED 0.72
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1
InChIKey: VPEQKGXRQZTIES-VGSWGCGISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 408.51, ALogP 2.82, HBA 7, HBD 3, PSA 120.56, QED 0.6
Compound (SMILES): O=C(NCC1NCCc2ccccc21)N1CCOCC1
InChIKey: HFIQLKQMAJQORY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 275.35, ALogP 0.92, HBA 3, HBD 2, PSA 53.6, QED 0.84
Compound (SMILES): Cc1ccc(C2c3ccccc3N(C)c3ccccc32)cc1
InChIKey: SBPKHSAWRYYBHO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 285.39, ALogP 5.26, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1OCCCOc1ccccc1.Cl
InChIKey: UCUJIJLSOVJKFS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human DHFR assessed as reduction in conversion of DHF to THF measured every 30 secs for 6 mins by UV-Vis spectrophotometric method
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 291.36, ALogP 1.07, HBA 7, HBD 2, PSA 98.46, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CN2CCN(c3ccccn3)CC2)cc1
InChIKey: ONPIFYQAKCYSLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.45, ALogP 0.49, HBA 6, HBD 2, PSA 108.63, QED 0.79
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5F)C4)c3)nc2n(CCC)c1=O
InChIKey: IKRWEWWDBCHRPY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 511.53, ALogP 2.9, HBA 8, HBD 1, PSA 110.81, QED 0.39
Compound (SMILES): O=C1C[C@H](c2c[nH]c3cc(Br)c(F)cc23)C(=O)N1
InChIKey: JRYOXPDUKRVFKK-ZCFIWIBFSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.11, ALogP 2.2, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cnc2c(F)cccc2c1-c1ccc(F)cc1
InChIKey: JEOGCSKMXJNCQU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]M-MPEP from mGluR5 in Sprague-Dawley rat cerebrocortical membranes after 60 mins
Measurement: Ki = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 399.39, ALogP 5.15, HBA 3, HBD 0, PSA 47.03, QED 0.48
Compound (SMILES): c1ccc2sc(NC3=NCC4(CN5CCC4CC5)N3)nc2c1
InChIKey: IXJYVLNPJZDTEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at 5-HT3A receptor (unknown origin) assessed as decrease in calcium influx by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 313.43, ALogP 2.13, HBA 6, HBD 2, PSA 52.55, QED 0.85
Compound (SMILES): c1ccc(-c2cnc(NCc3ccco3)n3ccnc23)cc1
InChIKey: VXPVKLJHSFYIKG-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of recombinant N-terminal GST-tagged EED (76 to 441 residues) (unknown origin) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL assessed as reduction in SAH production using H3[21-44,K27Me0) peptide as substrate measured after 20 mins by LC/MS/MS method
Measurement: IC50 = 20490 nM (pChEMBL 4.690000057220459)
Descriptors: MW 290.33, ALogP 3.6, HBA 5, HBD 1, PSA 55.36, QED 0.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(C)=O)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(N)=O
InChIKey: VHIWZVSGPLFUFF-WHENXUQVSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant His/FLAG-tagged Leishmania infantum TryR dimerization assessed as dimer disruption after 1 hr by ELISA
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 995.23, ALogP -2.83, HBA 13, HBD 12, PSA 385.54, QED 0.03
Compound (SMILES): COc1cccc(-n2nnc(-c3ccccc3NC(=O)Nc3ccc(N)cc3)n2)c1
InChIKey: CZJIJLRMBISFOT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human H460/MX20 cells assessed as potentiation of mitoxantrone induced antiproliferative activity by measuring mitoxantrone IC50 at 10 uM preincubated for 2 hrs followed by mitoxantrone addition measured after 72 hrs by MTT assay (Rvb = 6.161 +/- 0.172 microM)
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 401.43, ALogP 3.56, HBA 7, HBD 3, PSA 119.98, QED 0.44
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cncn1CCCCCCCCc1c(F)cccc1Oc1cccc(OCc2ccccc2)c1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(N)=O)[C@@H](C)OP(=O)(O)O
InChIKey: STDVQZAYBMZKHW-SMKGIDQESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Biotin-Ahx-PMQS(pT)PLN-NH2 binding to myc-tagged full-length human Plk1 expressed in HEK-293T cells incubated for 1 hr by ELISA
Measurement: IC50 = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1079.17
Compound (SMILES): Cc1[nH]c(-c2c(N)cccc2Oc2ccccc2)cc1C(N)=O
InChIKey: HMGRPWXRXLIZEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 307.35, ALogP 3.46, HBA 3, HBD 3, PSA 94.13, QED 0.64
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)cc1)c1noc(N2CCC(C)(O)CC2)n1
InChIKey: RSNHEUZILBTQNR-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.53, ALogP 3.42, HBA 8, HBD 2, PSA 114.19, QED 0.64
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)on1
InChIKey: HBMHAKLSXFYMKT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.51, ALogP 4.25, HBA 8, HBD 1, PSA 83.21, QED 0.67
Compound (SMILES): CCc1ccc(Nc2nc3cc(NC(=O)c4ccccc4)ccc3o2)cc1
InChIKey: DZOLSFQHNWSXLW-UHFFFAOYSA-N
Target: Interleukin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P05231
Assay: Inhibition of IL-6 signaling pathway in human HepG2 cells transfected with p-STAT3-Luc assessed as reduction in IL-6 induced STAT3 phosphorylation preincubated for 1 hr followed by IL-6 induction measured after 10 mins by immunoblot analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 357.41, ALogP 5.39, HBA 4, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): O=c1cc(-c2cc(F)ccc2C(F)(F)F)oc2c1ccc1ccccc12
InChIKey: GOGXYJVWDNBAIU-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 41.28 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.29, ALogP 5.77, HBA 2, HBD 0, PSA 30.21, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC[C@]314
InChIKey: PDKUHZTWSNXSMS-JKKCREDMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 621.67, ALogP 3.28, HBA 9, HBD 1, PSA 152.66, QED 0.24
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccccc4F)C3)c(N)c2c1C
InChIKey: KWNMSJMYEUNEDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 371.44, ALogP 2.65, HBA 6, HBD 2, PSA 84.14, QED 0.74
Compound (SMILES): C[C@@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIKey: ATQIRVQUQOHTPF-INIZCTEOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 556.54, ALogP 4.79, HBA 6, HBD 3, PSA 109, QED 0.37
Compound (SMILES): C[C@H](Nc1ccc(-c2ccnn2C)nc1)C(=O)Nc1ccc(-c2ccccc2)cn1
InChIKey: XZJWCJMLDPTODI-INIZCTEOSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293-STF3A cells assessed as inhibition of Wnt signaling by measuring decrease in beta-catenin-mediated transcriptional activity after 24 hrs by Steady-Glo luciferase assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 398.47, ALogP 3.98, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCOCC2)n1
InChIKey: QCIPPEPOTNWGNU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 447.5, ALogP 1.56, HBA 7, HBD 2, PSA 129.2, QED 0.5
Compound (SMILES): CC[C@@H](CO)Nc1ccc2ncc(/C=C/c3cccc(C(F)(F)F)c3)n2n1
InChIKey: GWGKDCYRVAQDDJ-LFAOLKIESA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.38, ALogP 4.1, HBA 5, HBD 2, PSA 62.45, QED 0.68
Compound (SMILES): CCCCN(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: XLAGMSZUARKGHG-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 316.38, ALogP 0.99, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): CCOC(=O)c1oc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2c1C
InChIKey: DBLZDJIMWWYEMO-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin) transcriptional activity expressed in human MCF7 cells after 24 hrs under hypoxic condition by HRE luciferase reporter gene assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 419.46, ALogP 3.74, HBA 7, HBD 1, PSA 104.07, QED 0.58
Compound (SMILES): COc1cc2ncnc(Nc3cc(-c4ccccc4)[nH]n3)c2cc1OC
InChIKey: FSKWVQYXXLTRRM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human GST-fused DYRK1A expressed in Escherichia coli using RS peptide as substrate after 30 mins in presence of ATP by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 347.38, ALogP 3.78, HBA 6, HBD 2, PSA 84.95, QED 0.57
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(Br)c4)c3F)cc12
InChIKey: PJGQKTLXZJMPIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Inhibition of N-terminal GST-tagged recombinant human full-length ZAK expressed in baculovirus infected Sf9 insect cells using MBP as substrate after 30 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 519.33, ALogP 4.21, HBA 5, HBD 2, PSA 96.97, QED 0.39
Compound (SMILES): COc1ccccc1CCOc1cncc2nnc(-c3c[nH]nc3-c3ccc(C(F)(F)F)cc3)n12
InChIKey: ZFKRLPIIIJOIPX-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of full length recombinant human FLAG-tagged PDE2A3 expressed in sf21 cells using [3H]cGMP as substrate by scintillation proximity assay
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 480.45, ALogP 4.83, HBA 7, HBD 1, PSA 90.22, QED 0.36
Compound (SMILES): CCCc1nc2ccc(-c3ccc(Cl)cc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KDEKFKIMTZKHTB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of Gal4 fused human PPARgamma LBD expressed in African green monkey COS7 cells after 42 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 481, ALogP 7.72, HBA 3, HBD 1, PSA 55.12, QED 0.26
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C4CC4)c3)ccc12
InChIKey: MNJJOJYVEFHKIU-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at recombinant human alpha1A adrenergic receptor expressed in HEK293 cells assessed as intercellular Ca mobilization by Fura-2AM dye-based fluorescence assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.53, ALogP 2.48, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): COc1cc(C(C)(C)N)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: DNEAWOPYODVHIL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild-type ALK (unknown origin) using peptide as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 504.06, ALogP 5.31, HBA 8, HBD 3, PSA 119.23, QED 0.38
Compound (SMILES): COC(=O)C1=C(Nc2ccc(C)cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O
InChIKey: QYSVUSQEKLWKEE-YBEGLDIGSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using FITC-labeled MCM2 peptide as substrate measured after 5 hrs in presence of 5 uM ATP
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 375.38, ALogP 3.31, HBA 6, HBD 2, PSA 93.31, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO
InChIKey: DEKQOMXTDGUZBC-UHFFFAOYSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of human HDAC5 using Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by trypsin-based fluorescence assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 494.23, ALogP 4.25, HBA 3, HBD 3, PSA 78.43, QED 0.29
Compound (SMILES): N#CCCn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1
InChIKey: VHOJEJGUKKKSAE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 412.46, ALogP 3.36, HBA 9, HBD 1, PSA 132.33, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2cc(CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)nn2)cc1
InChIKey: ZSJNSCHPRBBJIR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by spectrophotometric method
Measurement: IC50 = 17020 nM (pChEMBL 4.769999980926514)
Descriptors: MW 509.6, ALogP 4.74, HBA 9, HBD 1, PSA 107.71, QED 0.28
Compound (SMILES): Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1
InChIKey: FSBYYJXFKPTSOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat M4 receptor assessed as increase in acetylcholine-induced response
Measurement: EC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 362.41, ALogP 4, HBA 5, HBD 0, PSA 62.04, QED 0.7
Compound (SMILES): CCCCc1cc(OC2CCN(CCCS(=O)(=O)CCC)CC2)c2ncccc2c1.Cl.Cl
InChIKey: WQGQTCMTIBCWSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-Dofetilide from recombinant human ERG expressed in CHOK1 cell membranes incubated for 4 hrs under dark condition by luminescence assay
Measurement: IC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 432.63, ALogP 4.64, HBA 5, HBD 0, PSA 59.5, QED 0.52