lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HERIZPADSDINJL-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: QMOREXFVRNUFEF-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 in human neutrophiles by chemotaxis assay
Measurement: EC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O
InChIKey: NYZNNKMKRXQWHA-GXDHUFHOSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCSC)C(N)=O)C(C)C
InChIKey: FMBGOORJEKQQLG-JUZZZACGSA-N
Target: N-formyl peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25089
Assay: Agonist activity at FPRL2 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 856.13, ALogP 1.19, HBA 11, HBD 10, PSA 276.65, QED 0.05
Compound (SMILES): O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 60 min reaction time after substrate addition.
Measurement: IC50 = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: XQTARQNQIVVBRX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.3, ALogP 1.15, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cccn2)CC1
InChIKey: PGDZKICIZRFRTP-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.4, ALogP 2.79, HBA 3, HBD 1, PSA 50.16, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: BLVRDPUKIXDEBG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: LSTBCAMTBZQTCR-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 by continuous fluorimetric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.47, ALogP 1.44, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1
InChIKey: TWYLSOUGCHUFAB-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 2.59, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2c(C)n1
InChIKey: OPCWNMLUZVXULW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 404.35, ALogP 4.28, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: KTYLNGVSKMMZGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.51, ALogP 2.18, HBA 6, HBD 1, PSA 60.4, QED 0.74
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12
InChIKey: QPIQPTBXCPADIC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of recombinant MEK1 expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 2.91, HBA 7, HBD 1, PSA 86.74, QED 0.44
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.028 nM (pChEMBL 10.550000190734863)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCCC2)C1
InChIKey: NOSGURMRDGOTBW-HZCBDIJESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.56, ALogP 5.06, HBA 6, HBD 1, PSA 69.2, QED 0.45
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at recombinant rat GluN1/GluN2D NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M1 using [3H]QNB as radioligand from rat heart tissue
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc2c(c1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F
InChIKey: RXMRMNBYCASITP-KKJWGQAZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.37, ALogP 3.08, HBA 4, HBD 2, PSA 72.94, QED 0.68
Compound (SMILES): O=C(CN1CC2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: YMMTXWRRJUTBEI-LYTHVRBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CGRP from human CLR expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 465.51, ALogP 2.95, HBA 5, HBD 3, PSA 103.43, QED 0.55
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: GTHODMWAZRBYGQ-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of human TP receptor
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.41, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): Cc1cc2c(cn1)nc1n2C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: XYPLVWIPJIJDDL-ROXZIJFUSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 332.33, ALogP 2.82, HBA 4, HBD 1, PSA 56.73, QED 0.7
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-LJQANCHMSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH incubated 3 hrs prior to addition of arachidonyl-amino-methyl-coumarin amide
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): O=Cc1coc2cc(-c3ccc(-c4ccccc4)cc3)ccc2c1=O
InChIKey: LWZMEMOPULJQIN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 326.35, ALogP 4.94, HBA 3, HBD 0, PSA 47.28, QED 0.5
Compound (SMILES): N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: BUNAAXHJTQLZBX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(F)cn1)Cc1cc(F)c(F)cc1F
InChIKey: AOUDOGUHRQTOKF-CABCVRRESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 410.42, ALogP 3, HBA 4, HBD 2, PSA 71.25, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1COc1ccnc(C(F)(F)F)n1)Cc1cc(F)c(F)cc1F
InChIKey: GJCSUYPWABPGBD-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 462.39, ALogP 3.24, HBA 5, HBD 1, PSA 81.34, QED 0.5
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNC(=O)C1CCCC1)Cc1cc(F)c(F)cc1F
InChIKey: BNJKISKKEISOIC-CVEARBPZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 411.47, ALogP 2.66, HBA 3, HBD 2, PSA 75.43, QED 0.68
Compound (SMILES): N[C@H]1Cn2c(nc3c(F)cccc32)C[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: FORYPCKUFUEFLU-ZISODDOFSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human DPP9 expressed in baculovirus by continuous fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.3, ALogP 3.26, HBA 3, HBD 1, PSA 43.84, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: PPIXLDHQYDDLOH-KGLIPLIRSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 399.46, ALogP 2.52, HBA 3, HBD 2, PSA 75.43, QED 0.72
Compound (SMILES): CC(C)(F)C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: FDTLYCFADICLAZ-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 403.42, ALogP 2.22, HBA 3, HBD 2, PSA 75.43, QED 0.54
Compound (SMILES): CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)C(=O)C1CC1
InChIKey: NDUKSSFKHVGCNM-CABCVRRESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human recombinant DPP8
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 397.44, ALogP 2.22, HBA 3, HBD 1, PSA 66.64, QED 0.72
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(C#N)c1
InChIKey: OZCGPVBNRJKAGT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity against CRTh2 receptor in human whole blood assessed as eosinophil shape change
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 389.82, ALogP 2.73, HBA 6, HBD 1, PSA 113.05, QED 0.73
Compound (SMILES): CN([C@@H]1CCc2c(CC(=O)O)c3ncccc3n2C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: NROVVWMGTIZNGL-CQSZACIVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.46, ALogP 2.44, HBA 5, HBD 1, PSA 92.5, QED 0.69
Compound (SMILES): O=C(c1ccccc1C(F)(F)F)N(CC1CCCC1)[C@H]1CCNC1
InChIKey: WXFURHRZZPXAMP-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG
Measurement: IC50 > 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 340.39, ALogP 3.7, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(c1ccccc1)[C@H]1CCNC1
InChIKey: OOCIRVSPZDCFHT-IBGZPJMESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of radioligand from human recombinant DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 358.44, ALogP 4.49, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccncc2)c1)NC(=O)c1ccccc1
InChIKey: STJLGGUWJOEIHR-NRFANRHFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: JVFSODOWYPUPIV-QHDHUYINSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1023.2
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1
InChIKey: YMUGYNHZXSBYNF-LENAEUCASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig longitudinal muscle myenteric plexus assessed as inhibition of electrically evoked contraction
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 615.73, ALogP 4.32, HBA 6, HBD 4, PSA 141.41, QED 0.18
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-YRCZKMHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for mu opioid receptors by displacement of [3H]-DAMGO from rat brain membrane binding site
Measurement: Ki = 78.8 nM (pChEMBL 7.099999904632568)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SZIMPGYQGJRODH-BBACVFHCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69-593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 662.79, ALogP 3.37, HBA 6, HBD 5, PSA 162.06, QED 0.16
Compound (SMILES): CN1CC[C@]23Cc4c(c5ccccc5n4C)C[C@]2(Cc2ccc(O)cc23)C1
InChIKey: WDTIJGFXRJTCSB-DNQXCXABSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by scintillation counting
Measurement: EC50 = 173.9 nM (pChEMBL 6.760000228881836)
Descriptors: MW 358.49, ALogP 3.8, HBA 3, HBD 1, PSA 28.4, QED 0.66
Compound (SMILES): CNC[C@H]1C[C@@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WSCVZUBPSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine reuptake at norepinephrine transporter
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZCMCHWGSDARFIP-OJXRBHSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 1357.64
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)C/C=C\C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ONFRURLSNRTCHZ-OYXSMKKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Agonist activity at rat cloned kappa opioid receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by scintillation counting
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1301.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCOCC3)cc2)cc1
InChIKey: RRAGUTZCGCIMCD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 428.6, ALogP 3.84, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: DGCSBHYGDCRAOB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 609.79, ALogP 8.28, HBA 7, HBD 1, PSA 86.47, QED 0.15
Compound (SMILES): C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1cnccn1
InChIKey: AYEYSXMZCARQKR-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch-clamp technique
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.41, ALogP 3.54, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c(-c3ccccc3)coc2c1
InChIKey: IECSQLKWZBEUGA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.27, ALogP 3.47, HBA 3, HBD 0, PSA 39.44, QED 0.7
Compound (SMILES): C[C@@H](c1ccccn1)c1c(CCN(C)C)oc2ccccc12
InChIKey: HILDNLJIJXAVHA-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 in presence of NADPH generating system
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.4, ALogP 4.08, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIKey: OXJGQTIVCHEXQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 436.51, ALogP 4.05, HBA 4, HBD 1, PSA 87.03, QED 0.61
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence-based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Nc1cccc2c(N)cccc12
InChIKey: KQSABULTKYLFEV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 158.2, ALogP 2, HBA 2, HBD 2, PSA 52.04, QED 0.58
Compound (SMILES): CCCCC(Sc1ccc(OCCCOc2cccc(C)c2C)cc1)C(=O)O
InChIKey: SPSCEYHKPUTWNP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in A23187-stimulated human PMNL assessed as enzyme product formation preincubated 15 mins by RP-HPLC analysis in presence of exogenous arachidonic acid
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.56, ALogP 5.89, HBA 4, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): Cc1cccc(OCCCOc2ccc(SCC(=O)O)cc2)c1C
InChIKey: JEALQGSCFFCFEN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli BL21 assessed as enzyme product formation using arachidonic acid as substrate after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.33, HBA 4, HBD 1, PSA 55.76, QED 0.54
Compound (SMILES): O=C1CCCN1Cc1ccc2c(c1)[nH]c(=O)c1cccn12
InChIKey: JCFJQIHDZHHMQT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 281.31, ALogP 1.9, HBA 3, HBD 1, PSA 57.58, QED 0.78
Compound (SMILES): N#Cc1c(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)c2nc3ccccc3nc12
InChIKey: WCUGRBUGWLSTAF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P25044
Assay: Inhibition of YPTP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.5, ALogP 4.31, HBA 6, HBD 1, PSA 100.67, QED 0.44
Compound (SMILES): CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)NC(=O)c2cc(N3CCC(COC)CC3)cc(-c3ccccc3)n2)CC1
InChIKey: GXVBAKBDKMEJNJ-NDEPHWFRSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed in CHO cells
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 637.78, ALogP 4.05, HBA 8, HBD 2, PSA 141.61, QED 0.29
Compound (SMILES): Fc1ccc(Cn2c(N3CCC(n4cccc4)CC3)nc3ccccc32)cc1
InChIKey: NAGKIWFBALBSMD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.46, ALogP 4.87, HBA 4, HBD 0, PSA 25.99, QED 0.51
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C
InChIKey: DTEKTGDVSARYDS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1
InChIKey: VAVXGGRQQJZYBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Binding affinity to TBK1 in human HEK293/K562/placenta/HepG2 cell lysate mixture incubated for 45 mins by kinobeads based assay
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 591.48, ALogP 4.75, HBA 7, HBD 4, PSA 111.28, QED 0.21
Compound (SMILES): COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: Inhibition of CK1gamma1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21
InChIKey: GDQXJQSQYMMKRA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of Lck in the presence of 50uM ATP
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 331.42, ALogP 3.91, HBA 5, HBD 1, PSA 69.62, QED 0.6
Compound (SMILES): CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N[C@H]4O
InChIKey: PBCZSGKMGDDXIJ-KRUBCLEUSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 482.54, ALogP 3.84, HBA 7, HBD 3, PSA 89.68, QED 0.36
Compound (SMILES): CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21
InChIKey: RAHBGWKEPAQNFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Binding constant for full-length PAK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 373.46, ALogP 4.04, HBA 5, HBD 3, PSA 78.94, QED 0.63
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
InChIKey: ODPGGGTTYSGTGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Binding constant for full-length PAK3
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 529.57, ALogP 5.11, HBA 7, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21
InChIKey: YABJJWZLRMPFSI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Binding constant for FRK kinase domain
Measurement: Kd = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 518.42, ALogP 6.93, HBA 6, HBD 2, PSA 80.65, QED 0.25
Compound (SMILES): Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1
InChIKey: TUVCWJQQGGETHL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for full-length p38-gamma
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 348.36, ALogP 2.98, HBA 7, HBD 1, PSA 84.51, QED 0.6
Compound (SMILES): CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1
InChIKey: AFZKXALTXCNQAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 441.32, ALogP 5.44, HBA 6, HBD 1, PSA 69.04, QED 0.45
Compound (SMILES): CCN(CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1)C(C)=O
InChIKey: ZPDSBOKGPBKXNQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 526.42, ALogP 5.29, HBA 7, HBD 1, PSA 89.35, QED 0.34
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)ccc1F
InChIKey: SLCFEJAMCRLYRG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 429.28, ALogP 5.49, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21
InChIKey: ZSHRAUSJZQDIJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 415.26, ALogP 5.19, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): CC(C)CCn1cc2c(nc(NC(=O)Cc3cccc(Cl)c3)n3nc(-c4ccco4)nc23)n1
InChIKey: YNOOWRUDBQSIPX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 463.93, ALogP 4.61, HBA 8, HBD 1, PSA 103.14, QED 0.38
Compound (SMILES): Nc1nc2nn(CCc3c(Br)cc(Br)cc3Br)cc2c2nc(-c3ccco3)nn12
InChIKey: JTTVRYLZSDQOTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 582.05, ALogP 4.85, HBA 8, HBD 1, PSA 100.06, QED 0.33
Compound (SMILES): CCCCn1cc2c(nc(NC(=O)C(c3ccccc3)c3ccccc3)n3nc(-c4ccco4)nc23)n1
InChIKey: KTDPNBIMPLZPCK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.56, ALogP 5.3, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(Cl)cc21
InChIKey: XJJZQXUGLLXTHO-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT2C receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): c1ccc(/N=N/Nc2ccccc2)cc1
InChIKey: ALIFPGGMJDWMJH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 197.24, ALogP 3.8, HBA 2, HBD 1, PSA 36.75, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(Cc2cc3ccccn3n2)CC1
InChIKey: PONADOYAURXJAH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human cloned dopamine D3 receptor FV3.28,3.29LM mutant expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 322.41, ALogP 2.67, HBA 5, HBD 0, PSA 33.01, QED 0.74
Compound (SMILES): C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12
InChIKey: HGGAKXAHAYOLDJ-FHZUQPTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.32, ALogP 0.37, HBA 5, HBD 2, PSA 87.07, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADVXLVRKUFJJTA-CYLPJFJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cell membrane
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 1191.28
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1CC2
InChIKey: BLILWBDSCDHCKK-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of CDK6/Cyclin D3 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 405.46, ALogP 1.65, HBA 8, HBD 2, PSA 111.19, QED 0.68
Compound (SMILES): Nc1nc(C(=O)NCc2ccccc2F)cc(-c2ccco2)n1
InChIKey: ZDZMRYFYFIQSFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 312.3, ALogP 2.39, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): Cc1ccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)cc1
InChIKey: QTEJHXLDDDJLAG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity against human adenosine A2A receptor assessed as calcium mobilization by FLIPR assay
Measurement: EC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.56, HBA 5, HBD 2, PSA 94.04, QED 0.77
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](N(C)C(=O)c3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: JTMKSCGHKLQEGA-HJJGZHSPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1555.85
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSS[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: JMBYEHMDWDTQHV-VIVICMESSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1174.37
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](c3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3ccc(C(N)=O)cc3)CSSC[C@@H](C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(N)=O)NC(=O)[C@H]([C@H](C)O)NC2=O)cc1
InChIKey: OZVDGORYRFEUOV-ZZTSOFTRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1263.51
Compound (SMILES): CN(C(=O)c1ccc2ccccc2c1)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(C(N)=O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: DYTJXQNGJXFRFI-WVYQZIAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 1271.54
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-RABWJYHCSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]LTT-SRIF-28 from human sst5 receptor by autoradiography
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.98
Compound (SMILES): Cc1ccc(C(Oc2cccc(Cl)c2Cl)C2CCNCC2)cn1
InChIKey: JAKBXJLCBFHUQX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]NA uptake at human NET expressed in HEK293 cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 351.28, ALogP 4.82, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Cc1cc(Cl)c2c(n1)N(CCc1ccccc1)CCc1c-2[nH]c2ccccc12
InChIKey: FKSBROWWHIJTKO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 387.91, ALogP 5.8, HBA 2, HBD 1, PSA 31.92, QED 0.48
Compound (SMILES): COc1cc(C)nc2c1-c1[nH]c3ccccc3c1CCN2CCc1ccccc1
InChIKey: BRKIQLMANMDSLF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 383.5, ALogP 5.15, HBA 3, HBD 1, PSA 41.15, QED 0.53
Compound (SMILES): C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1
InChIKey: BMKDZUISNHGIBY-ZETCQYMHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 268.27, ALogP -2.71, HBA 6, HBD 2, PSA 98.82, QED 0.54
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(Cl)cc1
InChIKey: QQRXGXBWHQIHNH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 337.86, ALogP 3.93, HBA 5, HBD 2, PSA 71.77, QED 0.76
Compound (SMILES): CCc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YGWSIAKZEDQVBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of Escherichia coli dihydrofolate reductase
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 348.41, ALogP 3.19, HBA 7, HBD 2, PSA 114.91, QED 0.55
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1c[nH]c2ccc(O)cc12
InChIKey: YXKFALZVRFVXFA-QHHAFSJGSA-N
Target: Tyrosinase (SINGLE PROTEIN), Mus musculus
UniProt: P11344
Assay: Inhibition of catecholase activity of tyrosinase in mouse B16 cells assessed as dopachrome formation
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.36, ALogP 2.66, HBA 4, HBD 5, PSA 105.58, QED 0.36
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5cc(=O)c6cc(C)ccc6o5)cc4)cc3)cc(=O)c2c1
InChIKey: MJRMGLJQJOXSDU-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX100 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 63.2 nM (pChEMBL 7.199999809265137)
Descriptors: MW 706.79, ALogP 7.37, HBA 10, HBD 0, PSA 115.8, QED 0.08
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HERIZPADSDINJL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: QMOREXFVRNUFEF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 expressed in human HL60 cells assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O
InChIKey: NYZNNKMKRXQWHA-GXDHUFHOSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK-mediated inhibition of biotinylated substrate phosphorylation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 30 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: XQTARQNQIVVBRX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.3, ALogP 1.15, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cccn2)CC1
InChIKey: PGDZKICIZRFRTP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.79, HBA 3, HBD 1, PSA 50.16, QED 0.95
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: BLVRDPUKIXDEBG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1
InChIKey: TWYLSOUGCHUFAB-INIZCTEOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.85, ALogP 2.59, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2c(C)n1
InChIKey: OPCWNMLUZVXULW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 404.35, ALogP 4.28, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: KTYLNGVSKMMZGB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiroperidol from human cloned dopamine D4.4 receptor expressed in CHO cells
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 392.51, ALogP 2.18, HBA 6, HBD 1, PSA 60.4, QED 0.74
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12
InChIKey: QPIQPTBXCPADIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of recombinant ERK1 expressed in Escherichia coli
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 2.91, HBA 7, HBD 1, PSA 86.74, QED 0.44
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCCC2)C1
InChIKey: NOSGURMRDGOTBW-HZCBDIJESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 439.56, ALogP 5.06, HBA 6, HBD 1, PSA 69.2, QED 0.45
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Partial agonist activity at recombinant wild-type human GluN1/2A expressed in Xenopus laevis oocytes by TEVC recording method
Measurement: EC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: In vitro binding affinity towards Muscarinic acetylcholine receptor M2 using [3H]-QNB as radioligand from rat heart tissue
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(CN1CC2CC(=O)Nc3cccc1c32)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
InChIKey: YMMTXWRRJUTBEI-LYTHVRBOSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 465.51, ALogP 2.95, HBA 5, HBD 3, PSA 103.43, QED 0.55
Compound (SMILES): CCC(CC)c1nnc(NC(=O)c2ccc3c(c2)OCCO3)s1
InChIKey: GTHODMWAZRBYGQ-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Inhibition of human FP receptor
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 333.41, ALogP 3.47, HBA 6, HBD 1, PSA 73.34, QED 0.91
Compound (SMILES): O=C(N1CCCCC1)N1CC(O[C@H](c2ccc(Cl)cc2)c2cccnc2Cl)C1
InChIKey: QEKKZTBXSULKCC-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 420.34, ALogP 4.78, HBA 3, HBD 0, PSA 45.67, QED 0.67
Compound (SMILES): N#Cc1ccc(NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)nc1
InChIKey: BUNAAXHJTQLZBX-CVEARBPZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.44, ALogP 2.73, HBA 5, HBD 2, PSA 95.04, QED 0.68