lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3Cl)n2)c1
InChIKey: VTCPQBHMTUISAP-AATRIKPKSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 318.71, ALogP 4.84, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(F)c(F)c2)cc2sc(NC(=O)c3ccccc3)nc12
InChIKey: MEKHJMDRGYVRNI-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 34300 nM (pChEMBL 4.460000038146973)
Descriptors: MW 459.5, ALogP 4.94, HBA 5, HBD 2, PSA 88.16, QED 0.44
Compound (SMILES): COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCCN(C)C)c4)n3c2)cn1
InChIKey: MKDXFFGPPTXOKO-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 458.52, ALogP 2.93, HBA 7, HBD 2, PSA 100.86, QED 0.37
Compound (SMILES): Sc1ncc2cnccn12
InChIKey: ZXRJNTNPTZJIIA-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 151.19, ALogP 1.02, HBA 4, HBD 1, PSA 30.19, QED 0.57
Compound (SMILES): COc1cc(C)c2sc3ccccc3c(=O)c2c1NCCN(C)C.O=C(O)/C=C/C(=O)O
InChIKey: REHIDBKFPHFTPN-WLHGVMLRSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 342.46, ALogP 3.71, HBA 5, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC(=O)NC1C(=O)N(Cc2ccccc2)c2ccc(C)cc21
InChIKey: ZHAZVRCRVDAIKA-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 294.35, ALogP 2.72, HBA 2, HBD 1, PSA 49.41, QED 0.95
Compound (SMILES): COc1ccc(N2C(=O)CC(SCCc3nc4ccccc4[nH]3)C2=O)cc1
InChIKey: WDKGGCIPCPZKFN-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 381.46, ALogP 3.18, HBA 5, HBD 1, PSA 75.29, QED 0.66
Compound (SMILES): COc1ccc(C(=O)Cn2c(NCCO)nc3ccccc32)cc1
InChIKey: AQTLMTIRBDZJOH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease using 5-FAM-TSATLQSGFRK(QXL520)-NH2 as substrate preincubated for 5 mins followed by substrate addition measured after 6 mins by FRET assay in presence of GSH
Measurement: IC50 = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 325.37, ALogP 2.33, HBA 6, HBD 2, PSA 76.38, QED 0.65
Compound (SMILES): O=[N+]([O-])c1ccc(COP(=O)(O)OCc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: JSPSCIMSQMTXFU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 368.24, ALogP 3.34, HBA 7, HBD 1, PSA 142.04, QED 0.42
Compound (SMILES): CN(C)CCOC1(Cc2ccc(F)cc2)CCC(C(C)(C)C)CC1
InChIKey: IPSVMEJXHXKMSE-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Inhibition of AQP1 water channel in human erythrocyte by stopped-flow spectrometry
Measurement: EC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 335.51, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): COCCNc1cc(C)nc2ccccc12
InChIKey: JILGISJNBRYTPP-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells interaction with Cy5-p22phox149-162 incubated for 10 mins by fluorescence polarization competition assay
Measurement: Ki = 1120000 nM (pChEMBL 2.950000047683716)
Descriptors: MW 216.28, ALogP 2.6, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): CC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: QMKOQSCXSYPIPB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 208.69, ALogP 2.71, HBA 1, HBD 2, PSA 41.81, QED 0.78
Compound (SMILES): CN(C)CCOC1c2ccccc2C=Cc2ccccc21
InChIKey: DUONCNQHPXEHDQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Kinase Assay: Approximately 5-20 μg of purified GST-RET proteins were incubated with 1 mM ATP in 20 μL kinase buffer (10 mM Tris-HCl, 5 mM MgCl2, pH 7.4), at 30° C. for 30 minutes. The kinase reactions were terminated by boiling the samples in SDS-PAGE sample buffer. Samples were resolved on 10% acrylamide gels by SDS-PAGE followed by Western blotting. Phosphorylation was detected using a pan-phosphotyrosine pY99 antibody (available from Santa Cruz Biotechnology) or RET phospho-specific antibody (pY905, available from Cell Signaling, Beverly, Mass., USA).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.38, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): Cc1ccc(C)c(OCC(O)CNC2CCCC2)c1
InChIKey: KCOMMXRZITWHOL-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human ADRB2 expressed in HEK293T cells after 1 hr by liquid scintillation counter
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.38, ALogP 2.58, HBA 3, HBD 2, PSA 41.49, QED 0.83
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(F)c(F)c1
InChIKey: XAPVAKKLQGLNOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 432.45, ALogP 2.26, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Brc1ccc(OCc2ccccc2)c(CNCC2CCCO2)c1
InChIKey: PREAXUKGCQUJBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity to C-terminus C9-tagged immobilized CCR5 by SPR analysis
Measurement: Kd = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 376.29, ALogP 4.3, HBA 3, HBD 1, PSA 30.49, QED 0.78
Compound (SMILES): COc1cccc(-c2csc(Nc3ccc(Oc4ccccc4)cc3)n2)c1
InChIKey: KAOBLCHOHKAJSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.47, ALogP 6.35, HBA 5, HBD 1, PSA 43.38, QED 0.43
Compound (SMILES): COc1ccccc1-c1csc(Nc2ccc(Oc3ccccc3)cc2)n1
InChIKey: QCNGIJIVWHSJHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 374.47, ALogP 6.35, HBA 5, HBD 1, PSA 43.38, QED 0.43
Compound (SMILES): CC[C@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: TXYCIJIYHFINRF-AJENTPNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.6, ALogP 7.26, HBA 2, HBD 0, PSA 12.47, QED 0.35
Compound (SMILES): C[C@@H](CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QBYVXQYGAORFHI-LXEBWKNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.57, ALogP 6.87, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCN[C@H](C)Cc1ccccc1
InChIKey: SNPGTHLGFHVIDA-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 177.29, ALogP 2.62, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): C[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: JLCDKDGHTWGGQM-CQSZACIVSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 225.34, ALogP 3.41, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C[C@H](Cc1ccccc1)NCC1CC1
InChIKey: BYCDOXVZUHPDPT-LLVKDONJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 189.3, ALogP 2.62, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): CCN[C@H](C)Cc1ccccc1
InChIKey: YAGBSNMZQKEFCO-SNVBAGLBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 163.26, ALogP 2.23, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H](Cc1ccccc1)NCCC(=O)c1ccccc1
InChIKey: NXNVMSSCBGHHQG-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 267.37, ALogP 3.48, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): C[C@H](Cc1ccccc1)NCCOc1ccccc1
InChIKey: YHKZKZUYFFWMPW-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 255.36, ALogP 3.29, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): C[C@H](Cc1ccccc1)NCC#Cc1ccccc1
InChIKey: CAEQOBRRUWRLKL-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 249.36, ALogP 3.26, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)CCCCCc1ccccc1
InChIKey: NXFNRAVCNJHYJE-IBGZPJMESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor in guinea pig cerebral homogenate using [3H]DTG as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 295.47, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.59
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: NCQYCLWXZYBTGA-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 696.9, ALogP 3.74, HBA 9, HBD 4, PSA 152.52, QED 0.06
Compound (SMILES): CN(C)CCCN(C)CCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1
InChIKey: KEHHOOLKJYHAPT-PMERELPUSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 710.93, ALogP 4.13, HBA 9, HBD 4, PSA 152.52, QED 0.04
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=O)NC(c2ccccc2)c2ccccc2)c(Cl)c1
InChIKey: JCXZWRRTUALXAQ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 656.25, ALogP 3.52, HBA 7, HBD 4, PSA 126.12, QED 0.2
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC(c2ccccc2Cl)c2ccccc2Cl)c([N+](=O)[O-])c1
InChIKey: IAAWHIZCNPKLFR-NDEPHWFRSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 751.76, ALogP 4.66, HBA 9, HBD 4, PSA 152.52, QED 0.06
Compound (SMILES): NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
InChIKey: IBWCUJNBHXAEAU-CGAIIQECSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 580.69, ALogP 2.91, HBA 7, HBD 4, PSA 159.7, QED 0.19
Compound (SMILES): CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)NC2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1
InChIKey: UREJLBKDINLTDV-FLDQDSGZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25023
Assay: Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 708.91, ALogP 3.04, HBA 9, HBD 4, PSA 152.19, QED 0.12
Compound (SMILES): CN(C)CCCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(N/N=C(\S)NC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1
InChIKey: ZBPXCGNXZFRBAQ-LJAQVGFWSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Displacement of [3H]BK (1 nM) from human Bradykinin receptor B2 expressed in Cos-7 cells
Measurement: Ki = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 694.88, ALogP 3.72, HBA 9, HBD 4, PSA 152.52, QED 0.07
Compound (SMILES): O=C1/C(=C/C=C/c2ccco2)S/C(=N\c2ccccc2)N1c1ccccc1
InChIKey: QFWVLKOFFGZNPG-NEKVDDNCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human polymorphonuclear leukocytes assessed as inhibition of LTB4 production preincubated for 15 mins measured after 10 mins by HPLC method
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 372.45, ALogP 5.64, HBA 4, HBD 0, PSA 45.81, QED 0.56
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C(C)(C)C)N=C(c2ccccc2)c2ccccc21
InChIKey: CEECFRLGCPIPGI-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 349.43, ALogP 2.99, HBA 3, HBD 1, PSA 61.77, QED 0.91
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)/C=C/c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NUPMWKNZJMFJQO-JOPBRCQMSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.46, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)C2CCCCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: RWXQGNXIQRNZDC-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 375.47, ALogP 3.52, HBA 3, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): CC(C)CCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: FXDQYOUVTVOTJN-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 363.46, ALogP 3.38, HBA 3, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): CCCCCc1ccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)cc1
InChIKey: QUXRVQIJSVAHFA-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 439.56, ALogP 4.99, HBA 3, HBD 1, PSA 61.77, QED 0.53
Compound (SMILES): CC(C)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIKey: DMKSJXGVUUJCAY-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 335.41, ALogP 2.6, HBA 3, HBD 1, PSA 61.77, QED 0.94
Compound (SMILES): COc1cccc(CC(=O)N[C@H]2N=C(c3ccccc3F)c3ccccc3N(C)C2=O)c1
InChIKey: OROBBIIDFVAOPI-DEOSSOPVSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-8 binding to cholecystokinin receptor from rat pancreatic tissue
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 431.47, ALogP 3.33, HBA 4, HBD 1, PSA 71, QED 0.67
Compound (SMILES): CN1C(=O)[C@H](NC(=O)c2ccccc2Cl)N=C(c2ccccc2F)c2ccccc21
InChIKey: OWAVICYDXJZRNN-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of [125I]CCK-33 binding to cholecystokinin A receptor from rat pancreatic tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.86, ALogP 4.05, HBA 3, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): COc1ccc(Cn2ccc(C)c(NC(=O)[C@@H](Cc3ccc(C(C)(C)C(=O)O)cc3)NC(=O)C(C)(C)c3ccc4ccccc4c3)c2=O)cc1
InChIKey: OGCLKLYODLMLLI-UUWRZZSWSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity for p56lck SH2 domain site
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 673.81, ALogP 6.37, HBA 6, HBD 3, PSA 126.73, QED 0.14
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N(C)[C@H]3CCN(Cc4ccc5ncnc(N)c5c4)C3=O)cc2c1
InChIKey: QYAREYZTGPFYKL-QHCPKHFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: In vitro evaluation of inhibitory activity against Coagulation factor X in prothrombinase complex
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.57, ALogP 2.8, HBA 7, HBD 1, PSA 118.72, QED 0.44
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)N[C@@](C)(Cc1c[nH]c2ccccc12)C(=O)NC1CCCCC1c1ccccc1
InChIKey: FPXQVXWPGHSEEF-VHPZEBDXSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 578.8, ALogP 8.38, HBA 2, HBD 4, PSA 86.02, QED 0.16
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC
InChIKey: UFZPFNGITSAOBL-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.27, ALogP 2.39, HBA 5, HBD 2, PSA 71.03, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(O)c1OC
InChIKey: FRWARWDIMMRUPR-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 294.35, ALogP 1.32, HBA 5, HBD 3, PSA 82.03, QED 0.71
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(OC)c1OC
InChIKey: DVNOGBDQNYJXJS-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 342.82, ALogP 2.28, HBA 5, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(N)c(Br)cc(OC)c1OC
InChIKey: JVZAYLSEXNKOFB-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 386.29, ALogP 2.26, HBA 5, HBD 2, PSA 76.82, QED 0.73
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Br)c1OC
InChIKey: QSMBPKWYIRFETR-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 399.29, ALogP 2.55, HBA 5, HBD 2, PSA 71.03, QED 0.69
Compound (SMILES): CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O.O=C(O)/C(O)=C(\O)C(=O)O
InChIKey: UFXXPSCNQHFGTJ-KZHAMYRLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 498.53
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(OC)c1O
InChIKey: KLVUHGFKRXLSDU-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 308.38, ALogP 1.62, HBA 5, HBD 2, PSA 71.03, QED 0.84
Compound (SMILES): CCc1cc(OC)c(O)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: WTKIGCPVTZEDQY-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.43, ALogP 2.19, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)c(OC)cc(Cl)c1OC
InChIKey: PVTGDSOBBMPZMQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 342.82, ALogP 2.28, HBA 5, HBD 2, PSA 71.03, QED 0.83
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Br)cc(OC)c1OC
InChIKey: OQOZGNFSDYSQCV-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.3, ALogP 2.69, HBA 5, HBD 1, PSA 60.03, QED 0.76
Compound (SMILES): C=CCN1CCC[C@H]1CNC(=O)c1c(O)c(Br)cc(OC)c1OC
InChIKey: GKZQXGJWJBZSMC-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 399.29, ALogP 2.55, HBA 5, HBD 2, PSA 71.03, QED 0.69
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)c(Cl)cc(OC)c1OC
InChIKey: MPKKCEUANNGJTC-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 356.85, ALogP 2.58, HBA 5, HBD 1, PSA 60.03, QED 0.81
Compound (SMILES): CCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O
InChIKey: NHGHSSSIIOPHJZ-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 336.43, ALogP 2.19, HBA 5, HBD 2, PSA 71.03, QED 0.8
Compound (SMILES): CCCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: PQQXQOJIDLXQOC-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro ability to inhibit the binding of [3H]spiperone to dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 364.49, ALogP 2.88, HBA 5, HBD 1, PSA 60.03, QED 0.73
Compound (SMILES): CCc1cc(OC)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1OC
InChIKey: CNYFTYULLUBARK-AWEZNQCLSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibitory concentration against cap-dependent endonuclease activity of influenza A/PR/8/34 RNP
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 350.46, ALogP 2.49, HBA 5, HBD 1, PSA 60.03, QED 0.78
Compound (SMILES): COC[C@@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(=O)OC
InChIKey: IADJXPUWYAVHDE-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 456.41, ALogP 4.66, HBA 7, HBD 0, PSA 80.29, QED 0.38
Compound (SMILES): COC[C@H](COc1ccc(OCc2cccc(C(F)(F)F)c2)cc1C(C)=O)OC(C)=O
InChIKey: HYXLDRSBBJHPBU-LJQANCHMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.41, ALogP 4.44, HBA 6, HBD 0, PSA 71.06, QED 0.4
Compound (SMILES): COC[C@H](O)COc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: OTDRIRFHGNXOBO-HNNXBMFYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B).
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.79, ALogP 3.31, HBA 4, HBD 1, PSA 47.92, QED 0.81
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1[nH]c2ccccc2c2ncnc1-2
InChIKey: MUUDMNHZFNRQNG-CYBMUJFWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CPX from adenosine A1 receptor of calf brain cortical membrane
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 302.38, ALogP 4.11, HBA 3, HBD 2, PSA 53.6, QED 0.6
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: QMWNDDGZWIQCAV-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.91, ALogP 5.25, HBA 2, HBD 1, PSA 48.46, QED 0.49
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1ccccc1
InChIKey: NNOKMWGSDMXUQB-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 360.84, ALogP 4.74, HBA 2, HBD 1, PSA 41.46, QED 0.72
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: GWNRYMQDHQRTLN-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 490.01, ALogP 6.82, HBA 2, HBD 1, PSA 48.46, QED 0.29
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: MYGYSHBRXCCKPY-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 383.43, ALogP 4.71, HBA 2, HBD 2, PSA 57.25, QED 0.53
Compound (SMILES): CCCCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: YJXZSTARXSUKQX-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.56, ALogP 6.29, HBA 2, HBD 1, PSA 48.46, QED 0.33
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc2N1CC(F)(F)F
InChIKey: QFVFTFVWPSWRTL-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 465.45, ALogP 5.66, HBA 2, HBD 1, PSA 48.46, QED 0.39
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: CGBANSGENFERAT-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 4.73, HBA 2, HBD 1, PSA 48.46, QED 0.53
Compound (SMILES): CC(=O)N1C(Cc2cn(C)c3ccccc23)C(=O)N(C)c2ccccc2[C@@H]1c1ccccc1F
InChIKey: OOCFWZBXXKLIAF-GEVKEYJPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.53, ALogP 4.84, HBA 3, HBD 0, PSA 45.55, QED 0.44
Compound (SMILES): O=C(O)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: FJCNCSQFBAAJNR-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 455.49, ALogP 4.58, HBA 3, HBD 2, PSA 85.76, QED 0.45
Compound (SMILES): N#CCCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: NCGZTSQZDOOYTO-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 436.49, ALogP 5.02, HBA 3, HBD 1, PSA 72.25, QED 0.48
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C(=O)c3ccc(Cl)cc3)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: WJZAKYIWQBFIGS-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 536.01, ALogP 6.55, HBA 4, HBD 0, PSA 54.67, QED 0.26
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N(C(=O)c2ccc(Cl)cc2)C(c2ccccc2F)c2ccccc21
InChIKey: OYYGBQGCIMTZDA-PBBFAOSKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.05, ALogP 6.79, HBA 3, HBD 0, PSA 45.55, QED 0.25
Compound (SMILES): O=C1Nc2ccccc2C1C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIKey: CTQOKAYZEWKBNS-FBLFFUNLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 4.62, HBA 3, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: ZUNJALSOZNDXCD-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.49, ALogP 4.6, HBA 3, HBD 0, PSA 37.6, QED 0.5
Compound (SMILES): NC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: OREYHRFTKKKARD-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 440.48, ALogP 3.59, HBA 3, HBD 2, PSA 91.55, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: SCUOXPXCQXEGTR-WTQRLHSKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.9, ALogP 5.06, HBA 2, HBD 3, PSA 56.92, QED 0.45
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(Cc3ccccc3)c3ccccc23)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIKey: LPEQPASJAXUBKT-MUUNZHRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.03, ALogP 6.77, HBA 3, HBD 0, PSA 37.6, QED 0.26
Compound (SMILES): O=C(O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: OFQQGLDSRFZVNG-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 441.46, ALogP 4.19, HBA 3, HBD 2, PSA 85.76, QED 0.49
Compound (SMILES): CN1C(=O)[C@@H](Cc2cn(C)c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: WJEIRFDFZCCLMQ-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 411.48, ALogP 4.74, HBA 3, HBD 0, PSA 37.6, QED 0.48
Compound (SMILES): CCOC(=O)CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: NTOOAJLSWCKDBD-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.52, ALogP 4.67, HBA 4, HBD 1, PSA 74.76, QED 0.42
Compound (SMILES): CN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2)c2ccccc21
InChIKey: MPASQYMKEBRLOE-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 4.59, HBA 2, HBD 1, PSA 48.46, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1ccc(OCc2ccccc2)cc1
InChIKey: TXXWUTGOCORANI-HHHXNRCGSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.97, ALogP 6.32, HBA 3, HBD 1, PSA 50.69, QED 0.36
Compound (SMILES): CN(C)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: XKWQQRAELCFIKN-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 454.55, ALogP 4.66, HBA 3, HBD 1, PSA 51.7, QED 0.46
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1COCc1ccccc1
InChIKey: ZDUTWTMGYFHWON-OAQYLSRUSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.87, ALogP 4.71, HBA 3, HBD 1, PSA 50.69, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
InChIKey: LTDNHHNREZBZMS-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.44, ALogP 4.27, HBA 3, HBD 3, PSA 94.55, QED 0.47
Compound (SMILES): CC(C)C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O
InChIKey: PLDZQQLRTQORGR-QGZVFWFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 326.83, ALogP 4.54, HBA 2, HBD 1, PSA 41.46, QED 0.88
Compound (SMILES): O=C1[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc2N1CC1CC1
InChIKey: FTWUSVJBDQYTDK-RUZDIDTESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 437.52, ALogP 5.51, HBA 2, HBD 1, PSA 48.46, QED 0.44
Compound (SMILES): Fc1ccccc1C1=N[C@H](Cc2c[nH]c3ccccc23)CNc2ccccc21
InChIKey: IXGVNFTTYVCYEI-QGZVFWFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.44, ALogP 5.18, HBA 2, HBD 2, PSA 40.18, QED 0.51
Compound (SMILES): CC1=N[C@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc21
InChIKey: RKOUSOPCLOSSKY-GOSISDBHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.37, ALogP 3.54, HBA 2, HBD 2, PSA 57.25, QED 0.75
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: FAERGZYQYDZYEL-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.44, ALogP 4.57, HBA 2, HBD 2, PSA 57.25, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: RULZFDZJCKUUEH-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.33, ALogP 5.88, HBA 2, HBD 2, PSA 57.25, QED 0.42
Compound (SMILES): CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: JOLOUZJAXJSROX-HSZRJFAPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 411.48, ALogP 5.12, HBA 2, HBD 1, PSA 48.46, QED 0.5
Compound (SMILES): CC(C)CCN1C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(c2ccccc2F)c2ccccc21
InChIKey: LFXLJWADWWUYAM-AREMUKBSSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 ~ 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.56, ALogP 6.15, HBA 2, HBD 1, PSA 48.46, QED 0.37
Compound (SMILES): SC1=Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1Cc1c[nH]c2ccccc12
InChIKey: JCWBYEFGRWLWRC-JOCHJYFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.95, ALogP 6.24, HBA 2, HBD 2, PSA 40.51, QED 0.37
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)[S+]([O-])C(C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: UOQBBOUITFIGTK-QJFYWVNRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 463.6, ALogP 2.93, HBA 5, HBD 1, PSA 106.97, QED 0.45
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)SC(C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: FSCJXQKDXZLROY-LPBNZCGVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 455.58, ALogP 3.71, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): CC(SC(CCc1ccccc1)C(=O)O)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: YUDBOKPHDYWHTN-SIDSJNRISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 419.54, ALogP 3.44, HBA 4, HBD 2, PSA 94.91, QED 0.67
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: ZBJAXLDEWVZEPY-WGTNLPOBSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity at human Somatostatin receptor type 1 by [125I][Leu8,D-Trp22,Tyr25]SRIF-28 displacement.
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 3148.61
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)SC(C)C(=O)N1CSC[C@@H]1C(=O)O
InChIKey: LPXVVEDQPNJYOF-OGVSOVDVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 411.55, ALogP 2.66, HBA 6, HBD 1, PSA 83.91, QED 0.63
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)SC(C)C(=O)N1C2CCCCC2C[C@H]1C(=O)O
InChIKey: QLVPIBHXPCSQDU-IIDKFEAHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.6, ALogP 3.92, HBA 5, HBD 1, PSA 83.91, QED 0.58
Compound (SMILES): CC(SC(CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JVZOJVSKVSEJNC-BLZCZZARSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme from unpurified guinea pig serum
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.45, ALogP 2.27, HBA 4, HBD 2, PSA 94.91, QED 0.73
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: OZVUSEVFXCWUBV-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.91, ALogP 4.9, HBA 6, HBD 1, PSA 59.51, QED 0.6
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OC[C@@H]1CCCN(C)C1
InChIKey: JFGLOXKNWPNMQT-CQSZACIVSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of fms-like tyrosine kinase receptor (Flt-1) kinase activity at a concentration of 2 uM of ATP
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.36, ALogP 5, HBA 6, HBD 1, PSA 59.51, QED 0.54
Compound (SMILES): CCC(=O)N[C@@H](CC)c1nc2c(C(F)(F)F)cccc2c(O)c1C(=O)Nc1nccs1
InChIKey: FLKLCVZAZBAKOJ-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase from rat peritoneal neutrophils after oral administration
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.46, ALogP 4.65, HBA 6, HBD 3, PSA 104.21, QED 0.51