lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1
InChIKey: MZYVSWGTJQFSPP-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 345.92, ALogP 5.35, HBA 3, HBD 1, PSA 28.16, QED 0.65
Compound (SMILES): O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1
InChIKey: ACQBHJXEAYTHCY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK293 cells
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 270.33, ALogP 3.01, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): Clc1ccc2c(NCCCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: HBQMAHGGHPNVQS-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 402.03, ALogP 6.91, HBA 3, HBD 1, PSA 28.16, QED 0.39
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)ccnc2c1
InChIKey: BVSJYYGMUXJMTE-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 269.39, ALogP 3.52, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: RUKMQESGYBPCTL-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.66, ALogP 6.41, HBA 4, HBD 1, PSA 37.39, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: BLTJGVWWJCNJJL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.69, ALogP 6.8, HBA 4, HBD 1, PSA 37.39, QED 0.31
Compound (SMILES): c1ccc2c(NCCCCCCN3CCCCC3)c3c(nc2c1)CCCC3
InChIKey: QZXLFYRPFVFZIY-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.57, ALogP 5.57, HBA 3, HBD 1, PSA 28.16, QED 0.62
Compound (SMILES): c1ccc2c(NCCCCN3CCCCC3)ccnc2c1
InChIKey: XPGYGUPYXYKRIT-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 283.42, ALogP 3.91, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1ccc2c(NCCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: IDIWNMVUKUTAIK-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 417.6, ALogP 5.92, HBA 4, HBD 1, PSA 37.39, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: OFCLARYYBGKCHN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 308.38, ALogP 3.52, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): c1ccc2c(NCCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: CZZFMTVEVADYHA-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 403.57, ALogP 5.53, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CN(CCN1CCCCC1)c1ccnc2ccccc12
InChIKey: ZPRYWHQVVOHBQV-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 269.39, ALogP 3.16, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): Clc1ccc2c(NCCCCN3CCCCC3)ccnc2c1
InChIKey: BVJHQKCCYXTXLO-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 317.86, ALogP 4.57, HBA 3, HBD 1, PSA 28.16, QED 0.79
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: AAKJLRGGTJKAMG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.44, ALogP 3.41, HBA 7, HBD 1, PSA 74.73, QED 0.42
Compound (SMILES): Cc1cc2c(s1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIKey: JBHUBOISLBWHAR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Inhibitory activity against dopamine receptor D2 in calf caudate tissue using [3H]spiperone
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.43, ALogP 3.58, HBA 5, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): Clc1ccc2c(NCCCN3CCCCC3)ccnc2c1
InChIKey: XFJHUZRGYVDSES-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 303.84, ALogP 4.18, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CN(CCCN1CCCCC1)c1ccnc2ccccc12
InChIKey: KKGHRHPKAMJQRJ-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 283.42, ALogP 3.55, HBA 3, HBD 0, PSA 19.37, QED 0.84
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)c3c(nc2c1)CCCC3
InChIKey: IBPWGZKZWJYGLA-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 443.64, ALogP 6.02, HBA 4, HBD 1, PSA 37.39, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: PFBNCPMUCGZALP-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.63, ALogP 4.36, HBA 8, HBD 2, PSA 102.44, QED 0.26
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: BCFGMOOMADDAQU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged wild type recombinant human EGFR (668 to 1210 residues) expressed in baculovirus after 1 hr by Z-lyte assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 581.07, ALogP 6.14, HBA 8, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Cc1cnc2ccccc2c1NCCCCCCN1CCCCC1
InChIKey: DDWXFEAPUBSMTJ-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 325.5, ALogP 5, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2c(NCCCCCCN3CCCCC3)ccnc2c1
InChIKey: VREKMFZBCCQMDZ-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 311.47, ALogP 4.69, HBA 3, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Clc1ccc2c(NCCCCCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: CTBQWSSPGINCLL-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.08, ALogP 7.69, HBA 3, HBD 1, PSA 28.16, QED 0.31
Compound (SMILES): Clc1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: KFFMRYQMDWYABB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Activity at Histamine H3 receptor expressed in CHO cells using [125I]iodoproxyfan binding assay
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 423.99, ALogP 5.8, HBA 4, HBD 1, PSA 37.39, QED 0.44
Compound (SMILES): CN(CCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)CCS(C)(=O)=O
InChIKey: XOQKZEMXCAEBHU-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 1778 nM (pChEMBL 5.75)
Descriptors: MW 520.66, ALogP 4.7, HBA 8, HBD 1, PSA 93.65, QED 0.25
Compound (SMILES): C=CCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: PNZSTSKDYDRMIY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 383.45, ALogP 5.52, HBA 5, HBD 1, PSA 56.27, QED 0.41
Compound (SMILES): O=C(CSSCC(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CCC1)[C@@H]2C5
InChIKey: KDZXAOMQHWOCNV-NIRISHMOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was tested for binding activity against Opioid receptor delta 1 in bovine striatal membranes using 0.2 nM [3H]p-CI-DPDPE as the radioligand.
Measurement: IC50 = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 855.09, ALogP 4.47, HBA 12, HBD 4, PSA 157.74, QED 0.19
Compound (SMILES): c1ccc2c(NCCc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: JQUOULNSBQUNHY-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 389.54, ALogP 5.14, HBA 4, HBD 1, PSA 37.39, QED 0.51
Compound (SMILES): CN(CCN1CCCCC1)c1c2c(nc3ccccc13)CCCC2
InChIKey: DAADVSWNWOBDON-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 323.48, ALogP 4.04, HBA 3, HBD 0, PSA 19.37, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-RTQUJWAISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1335.58
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-ARLUFQQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: UIMVBCHLURBLDP-NNCQYVRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1391.69
Compound (SMILES): Cc1onc(O)c1C[C@H](N)C(=O)O
InChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity for ionotropic Glutamate receptor AMPA 1 expressed in Sf9 cells
Measurement: Ki = 21.9 nM (pChEMBL 7.659999847412109)
Descriptors: MW 186.17, ALogP -0.36, HBA 5, HBD 3, PSA 109.58, QED 0.59
Compound (SMILES): CCN(CCCN1CCCCC1)c1ccnc2ccccc12
InChIKey: IHXVMTQOYIUZHB-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 297.45, ALogP 3.94, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: XTJXDIBDHVAUKE-ATGAETPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1335.58
Compound (SMILES): O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
InChIKey: GPMXUUPHFNMNDH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 409.42, ALogP 4.79, HBA 3, HBD 1, PSA 40.54, QED 0.55
Compound (SMILES): Nc1nc(O)c2[nH]c(SCc3ccc(Cl)cc3)nc2n1
InChIKey: MVZVAYOBERRXEC-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P26281
Assay: Binding affinity to biotinylated Escherichia coli HPPK expressed in Escherichia coli BL21 (DE3) in presence of 1 mM ATP by SPR assay
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.77, ALogP 2.59, HBA 6, HBD 3, PSA 100.71, QED 0.64
Compound (SMILES): c1ccc2c(NCCCN3CCCCC3)c3ccccc3nc2c1
InChIKey: NXTOUTQSWQTEPN-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 319.45, ALogP 4.68, HBA 3, HBD 1, PSA 28.16, QED 0.55
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(NC2CCN(Cc3ccccc3)CC2)n1
InChIKey: AYHUGSDYEPBTFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 459.45, ALogP 6.32, HBA 5, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): Oc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: BURBAFXROHRDAV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.39, ALogP 4.66, HBA 5, HBD 2, PSA 67.27, QED 0.55
Compound (SMILES): COc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: RARTTYYZTRKYDS-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 357.41, ALogP 4.96, HBA 5, HBD 1, PSA 56.27, QED 0.53
Compound (SMILES): Nc1cccc2c(=O)[nH][nH]c(=O)c12
InChIKey: HWYHZTIRURJOHG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 177.16, ALogP -0.2, HBA 3, HBD 3, PSA 91.74, QED 0.49
Compound (SMILES): CS(=O)(=O)CCN(CCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1)C(=O)C(F)(F)F
InChIKey: XUAWYHMIPSETPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 616.66, ALogP 5.55, HBA 8, HBD 1, PSA 110.72, QED 0.18
Compound (SMILES): c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1
InChIKey: ONLSHDMBVNRMPI-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 361.49, ALogP 5.23, HBA 4, HBD 1, PSA 37.39, QED 0.58
Compound (SMILES): CCCCc1nc2ccc(C(C)(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XZCUIMYYMKTCBA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity to angiotensin AT1 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.63, ALogP 5.52, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): Oc1ccc(/C(F)=C/c2ccccc2)cc1
InChIKey: QVLSDAQNDDYLDE-UVTDQMKNSA-N
Target: Lignostilbene alpha, beta-dioxygenase (SINGLE PROTEIN), Sphingomonas paucimobilis
UniProt: O87171
Assay: Tested for the inhibition of Lignostilbene-alpha, beta-dioxygenase (LSD)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 214.24, ALogP 3.86, HBA 1, HBD 1, PSA 20.23, QED 0.75
Compound (SMILES): CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1
InChIKey: YNAWKCAJCGIVQB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity against ERBB2 receptor kinase
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 520.66, ALogP 4.75, HBA 8, HBD 2, PSA 102.44, QED 0.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-NNCQYVRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O
InChIKey: ATQGWVKUEJVILJ-ARLUFQQFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1391.69
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc2ccc(O)cc2)CCCCNC(=O)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCCN)C(N)=O)NC1=O
InChIKey: AAMCVRWFZKNHTH-GILCVNLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of guinea pig brain membrane homogenates
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1317.57
Compound (SMILES): c1ccc2c(NCCCCCN3CCCCC3)ccnc2c1
InChIKey: YCYKTSCPZUNWHV-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 297.45, ALogP 4.3, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): Clc1ccc2c(NCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: ZEDMMBOZJOBNAI-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 359.95, ALogP 5.74, HBA 3, HBD 1, PSA 28.16, QED 0.58
Compound (SMILES): CCC(c1ccc(O)c(O)c1)C(CC)c1ccc(O)c(O)c1
InChIKey: SQJDIVYCVVFMOZ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 302.37, ALogP 4.2, HBA 4, HBD 4, PSA 80.92, QED 0.62
Compound (SMILES): Clc1ccc2c(NCCCCCCCCN3CCCCC3)ccnc2c1
InChIKey: HOHHBBVPNOOKBH-UHFFFAOYSA-N
Target: Histamine N-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01984
Assay: Inhibition of rat kidney Histamine N-Methyltransferase (HMT) activity determined by the formation of N-methyl-histamine
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 373.97, ALogP 6.13, HBA 3, HBD 1, PSA 28.16, QED 0.51
Compound (SMILES): Nc1cccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)c1
InChIKey: ZHNRRDSELDXVDH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 2.75, HBA 5, HBD 2, PSA 71.49, QED 0.67
Compound (SMILES): CCC[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)C(=O)O
InChIKey: JFVHVNKZLUZFFI-YHFVJFFQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of Leukotriene D4 induced contraction of guinea-pig trachea was determined
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 588.21, ALogP 9.19, HBA 4, HBD 2, PSA 70.42, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccccc1CCC(SCCC(=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: AYALXHDNJCXBNR-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 571.12, ALogP 6, HBA 6, HBD 2, PSA 119.58, QED 0.21
Compound (SMILES): C[C@@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-JBGRJTRNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CCCc1ccc2c(c1)sc(=O)n2CCN1CCCCC1
InChIKey: YFOWKTXUYSMIRP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma-1 receptor in Cavia porcellus (guinea pig) brain membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 304.46, ALogP 3.5, HBA 4, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: SYKGXHAZDBBSHW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.35, ALogP 5.51, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: FEBHFORUGPWOLH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.46, ALogP 5.22, HBA 3, HBD 0, PSA 25.24, QED 0.57
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccc3ccccc23)NC1=O
InChIKey: NKJJNXZVPZHGIR-ICYKMPLBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 628.73, ALogP 0.64, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: SLXJQGKPHAGFLG-XFTNXAEASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 628.73, ALogP 0.64, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): C[C@H](CS[C@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-ZCEPHGTNSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(c2cccc(N=C=S)c2)C1
InChIKey: WTWCYPGMQVAHAF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for binding affinity against Dopamine receptor D2 using 10 nM [3H]N-methyl-spiperone as the radioligand.
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 344.87, ALogP 4.4, HBA 4, HBD 1, PSA 35.83, QED 0.65
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: CEIJFEGBUDEYSX-FZDBZEDMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.5, ALogP 1.41, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@H]1C
InChIKey: RGZPLWVASVRKAR-CZUORRHYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity at human Dopamine receptor D3 expressed in CHO K1 cells was measured by its ability to displace [3H]spiperone
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(O)cccc2C1
InChIKey: MDBWEQVKJDMEMK-CQSZACIVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIKey: ITYXRJDDBZMFAY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 287.82, ALogP 1.65, HBA 6, HBD 1, PSA 44.29, QED 0.67
Compound (SMILES): C[C@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-QTNHERPISA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CN1CCN(c2nc3ccccc3c(Cl)c2Sc2ccccc2)CC1
InChIKey: IKVYRMAXMYKCCI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.92, ALogP 4.79, HBA 4, HBD 0, PSA 19.37, QED 0.66
Compound (SMILES): NC(=O)N1c2ccccc2C=Cc2ccccc21
InChIKey: FFGPTBGBLSHEPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 236.27, ALogP 3.39, HBA 1, HBD 1, PSA 46.33, QED 0.75
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2Cl)cncn1C(CN1CCCC1)c1ccccc1
InChIKey: QYHVPBIPLXLQGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.34, ALogP 4.9, HBA 4, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CN(C)C(=O)CCS[C@H](SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: AXUZQJFHDNNPFG-LHAVAQOQSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding on guinea-pig lung membranes
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 515.1, ALogP 6.48, HBA 5, HBD 1, PSA 70.5, QED 0.3
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: HXRSYJPZHHJNPY-GCXHJFECSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 62.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 642.76, ALogP 1.03, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): CNc1nc(Cl)c(Sc2ccccc2)c(N2CCN(C)CC2)n1
InChIKey: FXWLTAOMDAMINN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.89, ALogP 3.07, HBA 6, HBD 1, PSA 44.29, QED 0.86
Compound (SMILES): Cc1nc(Cl)c(Sc2ccc(Cl)cc2)c(N2CCN(C)CC2)n1
InChIKey: JXJXUPSKYPWNKB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to Dopamine receptor D4 was determined
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.32, ALogP 3.99, HBA 5, HBD 0, PSA 32.26, QED 0.76
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: AKLNDWRVJOAYFT-HFLBTKGNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 614.7, ALogP 0.25, HBA 7, HBD 6, PSA 182.96, QED 0.23
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UYMRSRTZOVHZOJ-OJJQZRKESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 578.67, ALogP -0.51, HBA 7, HBD 6, PSA 182.96, QED 0.27
Compound (SMILES): C[C@@H](CS[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: YAUWRJHJSUEACY-PMTXVBLXSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 564.15, ALogP 7.82, HBA 5, HBD 2, PSA 79.65, QED 0.18
Compound (SMILES): CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCCC1
InChIKey: RYSXPMOVLAPQGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in rat liver membranes
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 304.42, ALogP 2.75, HBA 5, HBD 0, PSA 42.31, QED 0.8
Compound (SMILES): Cn1c(=O)oc2cc(C(=O)c3ccccc3)ccc21
InChIKey: NOEMWSDYOPTWHP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.26, ALogP 2.36, HBA 4, HBD 0, PSA 52.21, QED 0.66
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1C=CC=CC=N1)c1ccccc1
InChIKey: YITOFYWWKAQJCU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.45, ALogP 5.49, HBA 4, HBD 0, PSA 37.6, QED 0.53
Compound (SMILES): Cc1cc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)ccc1F
InChIKey: UNBJJYRROPIINM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.47, ALogP 3.62, HBA 4, HBD 1, PSA 45.47, QED 0.72
Compound (SMILES): CCC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: WFJNHVWTKZUUTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of 1'-hydroxybufuralol formation by human liver microsomes
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.41, ALogP 3.39, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): CN(C(=O)Cc1ccccc1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
InChIKey: PGZRDDYTKFZSFR-ONTIZHBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by the displacement of [125I]-Deltorphin
Measurement: IC50 = 5844 nM (pChEMBL 5.230000019073486)
Descriptors: MW 356.51, ALogP 3.25, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12
InChIKey: KMPWYEUPVWOPIM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.4, ALogP 3.16, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): O=c1c(-c2ccc(F)cc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: VUMJGYVMLYLAEA-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 3.31, HBA 4, HBD 1, PSA 45.47, QED 0.74
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cccc(O)c2C[C@@H]1C
InChIKey: RGZPLWVASVRKAR-XJKSGUPXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity of [3H]spiroperidol to striatal Dopamine receptor D2 binding sites
Measurement: IC50 = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCC(CSC(CCc1ccccc1C(=O)O)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: JXAWNAIIHIBJIC-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 564.1, ALogP 7.68, HBA 5, HBD 2, PSA 96.72, QED 0.17
Compound (SMILES): Cc1ccc(C(C)Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: DLOLFQZEKAMAKM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.55, ALogP 5.02, HBA 4, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): COc1ccccc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O
InChIKey: MGVFKHIJORWPIN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 3.18, HBA 5, HBD 1, PSA 54.7, QED 0.7
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: NZNYFHPTQFALGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.17, HBA 4, HBD 1, PSA 45.47, QED 0.76
Compound (SMILES): CCOC(=O)Nc1ccccc1CCC(SCC(CC)C(=O)[O-])c1cccc(CCc2ccc3ccc(Cl)cc3n2)c1.[Na+]
InChIKey: MTNZFKDIUHEFFD-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 605.2, ALogP 8.76, HBA 5, HBD 2, PSA 88.52, QED 0.15
Compound (SMILES): CCC(CSC(CCc1ccccc1C(=O)NS(=O)(=O)c1ccccc1C)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: MQPYQNYACRKTRW-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 717.31, ALogP 8.41, HBA 7, HBD 2, PSA 122.66, QED 0.11
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: BLGXFZZNTVWLAY-SCYLSFHTSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity against human alpha 2b-adrenergic receptor expressed stably in CHO cells using [3H]rauwolscine as radioligand
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): O=c1[nH]c2ccccc2s1
InChIKey: YEDUAINPPJYDJZ-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  100000 nM (pChEMBL 4)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): O=c1c(Nc2ccc(C(F)(F)F)cc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: YDERVMVDVJLMFH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.47, ALogP 5.3, HBA 4, HBD 1, PSA 37.27, QED 0.58
Compound (SMILES): Cc1ccc(Nc2cccn(C(CN3CCCC3)c3ccccc3)c2=O)cc1
InChIKey: JLCLSMWGDDQREJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.59, HBA 4, HBD 1, PSA 37.27, QED 0.69
Compound (SMILES): CCCC(CCC)C(=O)O
InChIKey: NIJJYAXOARWZEE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 144.21, ALogP 2.29, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): CC(=O)c1ccc(-c2cccn(C(CN3CCC(O)C3)c3ccccc3)c2=O)cc1
InChIKey: QDFVHDOCWOREKM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 3.37, HBA 5, HBD 1, PSA 62.54, QED 0.64
Compound (SMILES): O=c1c(-c2ccccc2)cccn1C(CN1CCCC1)c1ccccc1
InChIKey: CMEOQHOBYZAUEU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards delta opioid receptor by the displacement of [125I]deltorphin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.46, ALogP 4.2, HBA 3, HBD 0, PSA 25.24, QED 0.69
Compound (SMILES): O=c1[nH]c2ccccc2o1
InChIKey: ASSKVPFEZFQQNQ-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine--peptide N-acetylglucosaminyltransferase 110 kDa subunit (SINGLE PROTEIN), Homo sapiens
UniProt: O15294
Assay: Inhibition of OGT (unknown origin) assessed as reduction in GlcNAc transfer to CKII peptide incubated for 60 mins by HPLC method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 135.12, ALogP 1.12, HBA 2, HBD 1, PSA 46, QED 0.59
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VBWDWSVVPKNCGW-XERFRFFQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 617.71, ALogP -0.03, HBA 7, HBD 7, PSA 198.75, QED 0.2
Compound (SMILES): c1ccc2ncccc2c1
InChIKey: SMWDFEZZVXVKRB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 129.16, ALogP 2.23, HBA 1, HBD 0, PSA 12.89, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O
InChIKey: LABQDBMZPVLBTI-LAJGZZDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for delta opioid receptors was determined by displacement of [3H]DSLET from rat brain membrane binding site
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 571.68, ALogP 1.53, HBA 6, HBD 5, PSA 153.86, QED 0.3
Compound (SMILES): CCC(CSC(CCc1ccccc1-c1nn[nH]n1)c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+]
InChIKey: VDYYNRNEPJZKCY-UHFFFAOYSA-M
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibitory concentration against [3H]Leukotriene D4 binding to guinea-pig lung membranes was determined; experiment 2
Measurement: IC50  0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 588.13, ALogP 7.17, HBA 7, HBD 2, PSA 113.88, QED 0.15
Compound (SMILES): O=c1c(-c2cccc(CO)c2)cccn1C(CN1CCC(O)C1)c1ccccc1
InChIKey: CZIDHILBPYABIX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.66, HBA 5, HBD 2, PSA 65.7, QED 0.68
Compound (SMILES): O=c1c(-c2ccc(C(F)(F)F)cc2)cccn1C(CN1CCOCC1)c1ccccc1
InChIKey: NTNGSUZTJSVAHC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 4.46, HBA 4, HBD 0, PSA 34.47, QED 0.6
Compound (SMILES): O=C(O)COc1cccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)c1
InChIKey: PNPULJCRZWFKKS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 486.49, ALogP 4.68, HBA 5, HBD 1, PSA 71.77, QED 0.5
Compound (SMILES): COc1ccc(C(CN2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1
InChIKey: KKELZZUYLVXWKR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]deltorphin binding to human delta opioid receptor from membranes of HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 5.23, HBA 4, HBD 0, PSA 34.47, QED 0.52