lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: ADWVFVWRGKYLDS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.33, ALogP 3.32, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)cc3)ncc2C(N)=O)c1
InChIKey: UAHPIQCCJSRAAG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 363.42, ALogP 2.99, HBA 6, HBD 4, PSA 113.16, QED 0.51
Compound (SMILES): O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: QXVPBHZEHQOJTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of alpha-1G T-type calcium channel expressed in HEK293 cells by electrophysiological method
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 457, ALogP 3.98, HBA 5, HBD 2, PSA 70.13, QED 0.42
Compound (SMILES): CNC(=O)c1cnc(NCCc2ccc(O)cc2)nc1Nc1cccc(C)c1
InChIKey: JVEVQXIVKDWGCE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.45, ALogP 3.25, HBA 6, HBD 4, PSA 99.17, QED 0.5
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(Cl)c4)ccc3n2)CC1
InChIKey: MJIPCUCCHJCHRN-JXMROGBWSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.97, ALogP 4.99, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): CCNC(=O)c1cnc(NCCc2ccc(O)cc2)nc1Nc1cccc(C)c1
InChIKey: JZYLVDXYVRFLBF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 391.48, ALogP 3.64, HBA 6, HBD 4, PSA 99.17, QED 0.47
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3cccc(O)c3)ncc2C(N)=O)c1
InChIKey: CWQVPLLWMYZIBK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 363.42, ALogP 2.99, HBA 6, HBD 4, PSA 113.16, QED 0.51
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)cc3)ncc2C(=O)NC(C)C)c1
InChIKey: RVXKZYBUEFPPNR-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 405.5, ALogP 4.03, HBA 6, HBD 4, PSA 99.17, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)c(C)c3)ncc2C(N)=O)c1
InChIKey: NMAXUCILUSJHEC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 377.45, ALogP 3.3, HBA 6, HBD 4, PSA 113.16, QED 0.5
Compound (SMILES): COc1cc(CCNc2ncc(C(N)=O)c(Nc3cccc(C)c3)n2)ccc1O
InChIKey: MIJBQCMTXLNOTK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 393.45, ALogP 3, HBA 7, HBD 4, PSA 122.39, QED 0.46
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)cc3)ncc2C(=O)N(C)C)c1
InChIKey: XOQMURRFPWQZGM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 391.48, ALogP 3.59, HBA 6, HBD 3, PSA 90.38, QED 0.57
Compound (SMILES): NC(=O)c1cnc(NCCc2ccc(O)cc2)nc1Nc1ccccc1
InChIKey: IWTFXKUFUNJTEC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 349.39, ALogP 2.68, HBA 6, HBD 4, PSA 113.16, QED 0.52
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)c(F)c3)ncc2C(N)=O)c1
InChIKey: CWNOUMUIUBVTGC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 381.41, ALogP 3.13, HBA 6, HBD 4, PSA 113.16, QED 0.5
Compound (SMILES): NC(=O)c1cnc(NCCc2ccc(O)cc2)nc1NC1CCCCC1
InChIKey: ZEGBODHEWPGPOP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.44, ALogP 2.68, HBA 6, HBD 4, PSA 113.16, QED 0.61
Compound (SMILES): NC(=O)c1cnc(NCCc2ccc(O)cc2)nc1NCc1ccccc1
InChIKey: AUGPXTQHKRLUFB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 363.42, ALogP 2.55, HBA 6, HBD 4, PSA 113.16, QED 0.49
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)c(Cl)c3)ncc2C(N)=O)c1
InChIKey: XSUDCDUTWFIUST-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 397.87, ALogP 3.64, HBA 6, HBD 4, PSA 113.16, QED 0.48
Compound (SMILES): NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1
InChIKey: OZRMEKAUZBKTTC-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 397.87, ALogP 3.2, HBA 6, HBD 4, PSA 113.16, QED 0.46
Compound (SMILES): CNC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1
InChIKey: XIGYJKDBXSHTMY-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 411.89, ALogP 3.46, HBA 6, HBD 4, PSA 99.17, QED 0.45
Compound (SMILES): Cc1cccc(Nc2nc(NCCc3ccc(O)c(Br)c3)ncc2C(N)=O)c1
InChIKey: BEYSJWHOIRFZRJ-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Inhibition of STAT6 in human IL4-stimulated FW4 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 442.32, ALogP 3.75, HBA 6, HBD 4, PSA 113.16, QED 0.44
Compound (SMILES): CC1CCN(CCCNC(=O)c2ccc(Cn3c(=S)[nH]c4ccc(Br)cc4c3=O)cc2)CC1
InChIKey: CTMZIBQWOSJUMY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 529.5, ALogP 4.72, HBA 5, HBD 2, PSA 70.13, QED 0.34
Compound (SMILES): CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-BMRADRMJSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]ABP688 from human mGluR5 receptor expressed in L (tk-) cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): [3H]C([3H])([3H])O/N=C1/C=C(C#Cc2cccc(C)n2)CCC1
InChIKey: CNNZLFXCUQLKOB-JAIIVRBWSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity at mGluR5 in rat brain membrane
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 240.31, ALogP 2.85, HBA 3, HBD 0, PSA 34.48, QED 0.56
Compound (SMILES): CN(c1ccc(N)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: GMDIEUYJXFSVPU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 296.78, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1cc(N)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: KQROLVDMBLSYTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 310.81, ALogP 3.06, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: CJTUBZULFXKTAT-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): COc1cc(N)ccc1N(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UXLJIKBAHMTBAC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.81, ALogP 2.76, HBA 4, HBD 1, PSA 72.63, QED 0.88
Compound (SMILES): CCCCCCCCCCNc1ccc(O)cc1
InChIKey: XOAJCTZLSXGBHZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 249.4, ALogP 4.94, HBA 2, HBD 2, PSA 32.26, QED 0.45
Compound (SMILES): C[C@H]1OC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: XFHBFOSBGWDTRO-KZYPOYLOSA-M
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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 160.24, ALogP 0.45, HBA 2, HBD 0, PSA 18.46, QED 0.55
Compound (SMILES): CC1COCC(C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OZZZDHQUSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@H]1COC[C@@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-OULXEKPRSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): C[C@@H]1COC[C@H](C[N+](C)(C)C)O1.[I-]
InChIKey: KUBKWLQZGDWVNE-RJUBDTSPSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human cloned muscarinic M1 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 174.26, ALogP 0.5, HBA 2, HBD 0, PSA 18.46, QED 0.57
Compound (SMILES): Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: RBJGYDGKXTYSSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 282.75, ALogP 2.72, HBA 3, HBD 2, PSA 72.19, QED 0.85
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIKey: LQXIUDABUZYCGU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 356.43, ALogP 1.87, HBA 5, HBD 2, PSA 101.57, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2/C1=N/c1ccccc1
InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant catalytic human GST-tagged LLRK2 (970 to 2527 residues) expressed in baculovirus expression system using LRRKtide as substrate after 1 hr by alexaFluor-ADP-based FRET assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 222.25, ALogP 2.76, HBA 2, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): CCOc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: RVKPGECPCLBLDB-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 413.43, ALogP 3.19, HBA 4, HBD 3, PSA 112.93, QED 0.57
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1ccccc1
InChIKey: DNZXYCPESQFVJP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in conversion of L-tryptophan to kynurenine by methylene blue dye based spectrometric method
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 237.26, ALogP 2.45, HBA 3, HBD 2, PSA 53.49, QED 0.79
Compound (SMILES): CC(C)Oc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: VKFNDAOTTJONML-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 427.46, ALogP 3.58, HBA 4, HBD 3, PSA 112.93, QED 0.56
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)P(=O)(O)O
InChIKey: VWKXFDZWHLCIIU-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)P(=O)(O)O
InChIKey: BUKCBCDGRPOFJP-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(F)c2)cc1)P(=O)(O)O
InChIKey: NZKKRYAESABOSS-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 387.37, ALogP 2.93, HBA 3, HBD 3, PSA 103.7, QED 0.66
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2cccc(Cl)c2)cc1)P(=O)(O)O
InChIKey: BGBWSADVPWNBME-MRXNPFEDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 403.82, ALogP 3.45, HBA 3, HBD 3, PSA 103.7, QED 0.64
Compound (SMILES): CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: AFQPTMJHMKDDIB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 296.78, ALogP 2.75, HBA 3, HBD 1, PSA 63.4, QED 0.89
Compound (SMILES): Cc1cccc(-c2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)c1
InChIKey: WNLZTTHHHYZJMB-QGZVFWFLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 383.41, ALogP 3.1, HBA 3, HBD 3, PSA 103.7, QED 0.67
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(CCc2ccccc2)cc1)P(=O)(O)O
InChIKey: FHZGYMLWCVBBPM-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 397.43, ALogP 2.91, HBA 3, HBD 3, PSA 103.7, QED 0.59
Compound (SMILES): COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1
InChIKey: AGSXHHFUSDGSSO-LJQANCHMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 expressed in mouse myeloma cells
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.46, ALogP 2.92, HBA 4, HBD 3, PSA 112.93, QED 0.53
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(N3CCCC3)cc2)cc1)P(=O)(O)O
InChIKey: HTKNWYDCBWYORK-HXUWFJFHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.49, ALogP 3.39, HBA 4, HBD 3, PSA 106.94, QED 0.57
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1Cl)c1ccccc1
InChIKey: LCPFUXDPAADHMG-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): COC(=O)C1=C(c2ccc(F)c(F)c2)CC2CCC1S2
InChIKey: LUSOUYLDSLXGQV-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 296.34, ALogP 3.56, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-LBLJTAPMSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-AEAUWQGPSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-DUHSPSEUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(F)c2)CC2CCC1S2
InChIKey: XKBZSGBDUUAQKG-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.79, ALogP 4.07, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(F)c(Cl)c2)CC2CCC1S2
InChIKey: XYBHFHNDVVXMCH-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 312.79, ALogP 4.07, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1O2
InChIKey: DHXANQGCRAVCSQ-UWIFGHOZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)O2
InChIKey: DHXANQGCRAVCSQ-VNTKDNAESA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 315.2, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@@H]1N2C
InChIKey: NJIWTVLWXIINMO-RJGUCTMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1
InChIKey: ZNEBNWIAFHHHDT-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 556.13, ALogP 5.28, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)S2
InChIKey: URSLJTSAVDQEOL-YIOUJQMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 262.37, ALogP 3.23, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)cc1)S2
InChIKey: WFKLTTYEMQEMKC-YIOUJQMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 280.36, ALogP 3.37, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)cc1)S2
InChIKey: UUJITLYLQFNJAH-YIOUJQMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 296.82, ALogP 3.88, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@H]1N2C
InChIKey: NJIWTVLWXIINMO-IVQNAXQPSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 342.22, ALogP 2.76, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2[C@H](O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-IKZIGJDKSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2[C@H](O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-OUCWGHPISA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1
InChIKey: QCHBVNCZAUFLMJ-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)S2
InChIKey: RARSABFRLWAEFW-YIOUJQMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.27, ALogP 3.99, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(I)cc1)S2
InChIKey: RKHTXUDMJQPFNA-YIOUJQMASA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 388.27, ALogP 3.83, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-HNXNIXLTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2[C@H](O)CC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-AYIXGAFQSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)[C@@H]1[C@H]2[C@H](O)CC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: BGWLJJSQLYVDMU-RHJZULMUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: OVLMCLBVTLFJPW-LNUXAPHWSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIKey: WLZHGXRFLCIBPM-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(F)c1)S2
InChIKey: BMOQWQYTTPSFIG-HNXNIXLTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 298.35, ALogP 3.51, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc3ccccc3c1)S2
InChIKey: WTSYZPAQJJEYOS-IKJBURDNSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 312.43, ALogP 4.38, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(F)c1)S2
InChIKey: LAPPTKYWFJMNFG-HNXNIXLTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1N2C
InChIKey: OVLMCLBVTLFJPW-SBNLOKMTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-BDHHQKMPSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIKey: BPKYYZPRHKGIFL-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 77.6 nM (pChEMBL 7.110000133514404)
Descriptors: MW 589.68, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.3
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(Cl)c1)S2
InChIKey: ZDTHOWSPDLUFRJ-HNXNIXLTSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccccc1)S2
InChIKey: URSLJTSAVDQEOL-HHTDUIENSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 262.37, ALogP 3.23, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)S2
InChIKey: WFKLTTYEMQEMKC-HHTDUIENSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 280.36, ALogP 3.37, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1N2C
InChIKey: AMIHUYQKNJHXPT-YLSDRQSESA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIKey: DTNPKCVNXKBVJP-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 577.79, ALogP 5.92, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)S2
InChIKey: UUJITLYLQFNJAH-HHTDUIENSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 296.82, ALogP 3.88, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)S2
InChIKey: RARSABFRLWAEFW-HHTDUIENSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 341.27, ALogP 3.99, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)S2
InChIKey: RKHTXUDMJQPFNA-HHTDUIENSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.27, ALogP 3.83, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-JIIONDHNSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FAWYJKWTZBQTRU-CMZCTZCXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 313.22, ALogP 4.69, HBA 2, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: OHGGUUKIECOCBN-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 590.57, ALogP 5.93, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-DUHSPSEUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)c(F)c1)S2
InChIKey: BMOQWQYTTPSFIG-DUHSPSEUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 298.35, ALogP 3.51, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc3ccccc3c1)S2
InChIKey: WTSYZPAQJJEYOS-FPQWYMTMSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 312.43, ALogP 4.38, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CO)ccc21
InChIKey: WXXFOOKYBIZMIY-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 516.62, ALogP 4.38, HBA 5, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: SYFRYRFSGBUDTO-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 590.57, ALogP 5.93, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(F)c1)S2
InChIKey: LAPPTKYWFJMNFG-DUHSPSEUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)c(Cl)c1)S2
InChIKey: ZDTHOWSPDLUFRJ-DUHSPSEUSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 314.81, ALogP 4.02, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1[S+]2[O-]
InChIKey: CKWPMAZZBMOCAS-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.36, ALogP 2.3, HBA 3, HBD 0, PSA 49.36, QED 0.61
Compound (SMILES): NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: APFXRXGTYBRQJC-KAYWLYCHSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 515.64, ALogP 4.35, HBA 5, HBD 3, PSA 110.52, QED 0.32
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1ccccc1
InChIKey: TVVRKNMDJNTDNA-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 574.12, ALogP 5.42, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccccc1)[S+]2[O-]
InChIKey: AUZHDTDROMEYNY-BKURMEPSSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.37, ALogP 2.24, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Br)cc1)[S+]2[O-]
InChIKey: NKUSUAHXFNBDLN-ZUEZHWLBSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 357.27, ALogP 3.01, HBA 3, HBD 0, PSA 49.36, QED 0.6
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)[S+]2[O-]
InChIKey: MIMHZFDDUBVDSD-CXGUPKKZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 347.26, ALogP 3.55, HBA 3, HBD 0, PSA 49.36, QED 0.61
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CNC3CCCCC3)ccc21
InChIKey: VMHWKJXFQNGBJT-CZNDPXEESA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 597.78, ALogP 6.31, HBA 5, HBD 3, PSA 96.53, QED 0.2
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
InChIKey: JCFWMGLQLSOSOF-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 569.73, ALogP 5.49, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCOc2cc(CN3CCOCC3)ccc21
InChIKey: AZKBBIWPORIMHR-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 585.73, ALogP 4.72, HBA 6, HBD 2, PSA 96.97, QED 0.3
Compound (SMILES): CC1CCCC(C)N1Cc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: WOFRNMWURPZWBM-NELRVDDCSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 611.81, ALogP 6.65, HBA 5, HBD 2, PSA 87.74, QED 0.22
Compound (SMILES): CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: YBOAHXRPMWWGKO-VSGBNLITSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 529.66, ALogP 4.61, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)N[C@H](CC(=O)N[C@@H]1CCOc2cc(CNC(C)(C)C)ccc21)c1ccccc1
InChIKey: RFZOXQFIPGWDKX-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 570.16, ALogP 5.59, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(Cl)c1)[S+]2[O-]
InChIKey: NOVZNQKONDWRRH-CXGUPKKZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(Cl)c(F)c1)[S+]2[O-]
InChIKey: PSVMBYANDUIIMF-CXGUPKKZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@H]1c1ccc(F)c(F)c1)[S+]2[O-]
InChIKey: JLFVUZCFZROFLE-CXGUPKKZSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.35, ALogP 2.52, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): CCNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: KNNCFFGIOCEQAR-FQLXRVMXSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 543.69, ALogP 5, HBA 5, HBD 3, PSA 96.53, QED 0.26
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cc(Cl)c(F)cc1F)c1ccccc1
InChIKey: SDHWXODIKXBHDY-JWQCQUIFSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 592.11, ALogP 5.56, HBA 5, HBD 3, PSA 96.53, QED 0.28
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: JHCUZGSREIUIPD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO-K1 cells by [35S]GTPgammaS guanine nucleotide exchange assay
Measurement: EC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.3, ALogP 2.41, HBA 4, HBD 2, PSA 84.86, QED 0.86
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)[S+]2[O-]
InChIKey: MIMHZFDDUBVDSD-HJEQSESFSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 347.26, ALogP 3.55, HBA 3, HBD 0, PSA 49.36, QED 0.61
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(F)c1)[S+]2[O-]
InChIKey: PSVMBYANDUIIMF-HJEQSESFSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 330.81, ALogP 3.04, HBA 3, HBD 0, PSA 49.36, QED 0.62
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@H]1S2
InChIKey: XDVKKPZOVYWLDP-WCRCJTMVSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: RXMOHCXBCOKQLM-LOYHVIPDSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 557.72, ALogP 5.39, HBA 5, HBD 3, PSA 96.53, QED 0.24
Compound (SMILES): CC(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIKey: XXIKNRGNOGONCG-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 593.64, ALogP 5.39, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CC[C@@H]1S2
InChIKey: XDVKKPZOVYWLDP-NCWAPJAISA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-LBLJTAPMSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)[C@@H]1[C@@H]2CCC(C[C@H]1c1ccc(Cl)c(Cl)c1)S2
InChIKey: IOQGJGXQSJIUOX-AEAUWQGPSA-N
Target: Transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q7JHP9
Assay: Displacement of [3H]WIN-35428 from DAT in rhesus monkey caudate-putamen
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 331.26, ALogP 4.53, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): CC(C)CNCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIKey: IPSQDXSOUXFERT-FIRIVFDPSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.74, ALogP 5.64, HBA 5, HBD 3, PSA 96.53, QED 0.22
Compound (SMILES): CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
InChIKey: ITMDLIOIWKXESR-CLJLJLNGSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.56, ALogP 6.07, HBA 5, HBD 3, PSA 96.53, QED 0.27