lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: XKHZNFMECUKLTA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 390.45, ALogP 5.24, HBA 4, HBD 1, PSA 78.67, QED 0.52
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(OC)cc1
InChIKey: WCVSMBLDSVHGLZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 478.34, ALogP 5.27, HBA 5, HBD 0, PSA 57.53, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1
InChIKey: WOVWFYGUXKNNEL-XCZPVHLTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.066 nM (pChEMBL 10.180000305175781)
Descriptors: MW 496.61, ALogP 3.63, HBA 4, HBD 4, PSA 111.45, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1cccc(OC)c1
InChIKey: RIYORDYQDFBEES-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 478.34, ALogP 5.27, HBA 5, HBD 0, PSA 57.53, QED 0.37
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2s1
InChIKey: AWMRTINMSUQIBM-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 514.65, ALogP 3.76, HBA 6, HBD 3, PSA 108.55, QED 0.36
Compound (SMILES): CCNC(=O)n1ccc(Cn2c(C(=O)CC)c(-c3ccccc3)c3cc(Cl)ccc3c2=O)n1
InChIKey: HBKNYCNRLQRBEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 462.94, ALogP 4.74, HBA 6, HBD 1, PSA 85.99, QED 0.42
Compound (SMILES): OCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: SPYQWYTVWZBEHS-FSDSQADBSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.38
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cn(C(=O)NC)c(C)n1
InChIKey: QRQZGNPFYXQURD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 462.94, ALogP 4.66, HBA 6, HBD 1, PSA 85.99, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2
InChIKey: RJSOUZKIJXBVSO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): Cc1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2s1
InChIKey: BFDMAOIEXOWNGA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 494.44, ALogP 4.79, HBA 5, HBD 1, PSA 79.37, QED 0.57
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4noc(C)n4)c4ccccc43)CC2)C(C)C)c1
InChIKey: HQAKSYIZXFEUKC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 533.67, ALogP 4.99, HBA 9, HBD 0, PSA 87.55, QED 0.28
Compound (SMILES): Cc1cc2[nH]c3ccccc3c2cn1
InChIKey: MNWHCHUSCPJCHV-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C#N)c(-c3ccccc3)n2)cc1
InChIKey: KLCCTLLKMMFGQK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 406.45, ALogP 4.94, HBA 5, HBD 1, PSA 87.9, QED 0.51
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1
InChIKey: PKPBGJLBUYCAGN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 386.41, ALogP 4.15, HBA 6, HBD 1, PSA 97.13, QED 0.71
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCOCC3)c(O)ccc12
InChIKey: FTVHWJZIFKOGPZ-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.3, ALogP 1.64, HBA 5, HBD 1, PSA 62.91, QED 0.84
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1OC
InChIKey: FXSXFGVWHFAMCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.34, ALogP 5.27, HBA 5, HBD 0, PSA 57.53, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCc1ccccc1
InChIKey: ZENAMHIXXPKHSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 462.34, ALogP 5.46, HBA 4, HBD 0, PSA 48.3, QED 0.37
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CCCc1ccccc1
InChIKey: DOQRPWCYSAVGDC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 476.37, ALogP 5.85, HBA 4, HBD 0, PSA 48.3, QED 0.33
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2o1
InChIKey: JBEVAWMNEBELDV-ZCYQVOJMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity to delta opioid receptor in Sprague-Dawley rat brain membrane
Measurement: Ki = 0.283 nM (pChEMBL 9.550000190734863)
Descriptors: MW 498.58, ALogP 3.29, HBA 6, HBD 3, PSA 121.69, QED 0.38
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccccc1
InChIKey: AMNOMUYOEKCNPJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 448.32, ALogP 5.27, HBA 4, HBD 0, PSA 48.3, QED 0.4
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: AGFACLQFIYFFOI-DBRKOABJSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of bovine liver beta-galactosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.33
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(C(=O)O)cc1
InChIKey: ITAZALHTZBIKDO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 445.9, ALogP 5.66, HBA 4, HBD 1, PSA 76.37, QED 0.39
Compound (SMILES): CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: NOLFLBFMEJTECS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 479.99, ALogP 5.37, HBA 5, HBD 0, PSA 73.21, QED 0.35
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2ncsc12)N1CCCCC1
InChIKey: IMIGPGVGTAZVMH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): COc1cc(Nc2nn3c(NC[C@H](C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: JHEUXHLNVYZLBG-JTQLQIEISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 399.46, ALogP 1.66, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): O=C(c1ccc(Br)cc1NS(=O)(=O)c1cccc2scnc12)N1CCCCC1
InChIKey: IYABHUIHDMKBJV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 480.41, ALogP 4.49, HBA 5, HBD 1, PSA 79.37, QED 0.6
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nc(C)no4)c4ccccc43)CC2)C(C)C)c1
InChIKey: SPFGSPXBZOGHKQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 533.67, ALogP 4.99, HBA 9, HBD 0, PSA 87.55, QED 0.28
Compound (SMILES): Cc1cc(=O)oc2c(CN3CCCCC3)c(O)ccc12
InChIKey: DIJMIZCQAHRDQL-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 273.33, ALogP 2.79, HBA 4, HBD 1, PSA 53.68, QED 0.85
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: APSWQJGGHYCBBK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 454.36, ALogP 5.8, HBA 4, HBD 0, PSA 48.3, QED 0.47
Compound (SMILES): O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc2c(c1)C(=O)N(CC1CCCO1)C2=O
InChIKey: QMUIAECUXMHILL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 410.38, ALogP 2.12, HBA 6, HBD 3, PSA 133.24, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4n3)cc1)CC2
InChIKey: OWDKQYZKJSCJLQ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 468.56, ALogP 4.5, HBA 6, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): COc1cc(Nc2nn3c(NC[C@@H](C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: JHEUXHLNVYZLBG-SNVBAGLBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 399.46, ALogP 1.66, HBA 9, HBD 4, PSA 141.82, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
InChIKey: YKXTXQJFMGBJLD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 549.67, ALogP 6.12, HBA 5, HBD 2, PSA 79.9, QED 0.26
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4nnc(C)[nH]4)c4ccccc43)CC2)C(C)C)c1
InChIKey: JZFQYKMYELWMMU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 532.69, ALogP 4.73, HBA 8, HBD 1, PSA 90.2, QED 0.32
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2
InChIKey: SYSUVQKHSMDCHY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): O=C(O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1CC1CCCCC1
InChIKey: RNYKZORPQQHVQC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 440.34, ALogP 5.71, HBA 3, HBD 1, PSA 59.3, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2
InChIKey: SNASXRQDKMDEGV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C)nc3c2C(N)=O)cc(OC)c1
InChIKey: BMQFLKKGNQVSNN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human cSrc
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 413.48, ALogP 2.05, HBA 9, HBD 4, PSA 141.82, QED 0.44
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4cncn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: FSLVJDKIQJTQTF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 518.66, ALogP 4.35, HBA 9, HBD 0, PSA 79.34, QED 0.31
Compound (SMILES): COC(=O)c1c(-c2ccc(CO)cc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: TVLQXWFJAFVMNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 511.98, ALogP 4.05, HBA 7, HBD 1, PSA 102.67, QED 0.39
Compound (SMILES): COC(=O)c1c(-c2cccc(CO)c2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: CHOAYBHGHQSHIQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 511.98, ALogP 4.05, HBA 7, HBD 1, PSA 102.67, QED 0.39
Compound (SMILES): O=c1c2ccc(Br)cc2c(-c2ccccc2)c(CO)n1CC1CCCCC1
InChIKey: IEFDZKYOMOFCSV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 426.35, ALogP 5.5, HBA 3, HBD 1, PSA 42.23, QED 0.6
Compound (SMILES): COc1ccc(OC)c(CNc2n[nH]c3ccnc(Oc4ccccc4)c23)c1
InChIKey: XWQFWBSOLVEUDU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Negative log of inhibitory concentration determined against c-Jun N-terminal kinase (Activity reported against the isolated JNK-1 enzyme)
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 376.42, ALogP 4.38, HBA 6, HBD 2, PSA 81.29, QED 0.5
Compound (SMILES): OC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: ZJRUOSSQTZGFJV-NYMZXIIRSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.28
Compound (SMILES): Cn1nc2ccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cc2n1
InChIKey: CIPHVIYVJYLWGG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): Cn1nnc2c(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)cccc21
InChIKey: KYYQXPIZCPZMPV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4ccccc34)cc1)CC2
InChIKey: IEXXWWLIVDRJDC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 466.58, ALogP 5.71, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4ccnc4C)c4ccccc43)CC2)C(C)C)c1
InChIKey: ULSQCYSSRBVLAT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 531.7, ALogP 5.26, HBA 8, HBD 0, PSA 66.45, QED 0.28
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4cccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KUIPORRXSZLLLT-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 517.67, ALogP 4.95, HBA 8, HBD 0, PSA 66.45, QED 0.3
Compound (SMILES): N#Cc1c(NC(=O)C2CC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: DFTKRASYORLXLM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 340.39, ALogP 4.03, HBA 4, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: GBQXIYDOPGLBKE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: VSABDUPEBFEMEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 481.96, ALogP 4.56, HBA 6, HBD 0, PSA 82.44, QED 0.39
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
InChIKey: YAQGZXCLYCWIEO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 447.51, ALogP 3.91, HBA 6, HBD 0, PSA 82.44, QED 0.43
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1
InChIKey: CXDJRCIIBIARLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 413.43, ALogP 4.2, HBA 5, HBD 1, PSA 85.6, QED 0.5
Compound (SMILES): OC[C@H]1NCC[C@@H]1O
InChIKey: TYLFLHPQWQQWRD-UHNVWZDZSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 117.15, ALogP -1.3, HBA 3, HBD 3, PSA 52.49, QED 0.4
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-JGWLITMVSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of amylo-1,6-glucosidase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: PFYHYHZGDNWFIF-BXKVDMCESA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-MROZADKFSA-N
Target: IAG-nucleoside hydrolase (SINGLE PROTEIN), Trypanosoma vivax
UniProt: Q9GPQ4
Assay: Inhibition of Trypanosoma vivax IAG-nucleoside hydrolase expressed in Escherichia coli WK6
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C1C=CC(=O)N1CCCCc1ccccc1
InChIKey: YLWOUYKFQKAWMC-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Displacement of [3H]2-OG from human MGL by liquid scintillation counting
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 229.28, ALogP 1.93, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): Cn1nc2cccc(S(=O)(=O)Nc3cc(Br)ccc3C(=O)N3CCCCC3)c2n1
InChIKey: RVOUYSFWHUZJPI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 478.37, ALogP 3.16, HBA 6, HBD 1, PSA 97.19, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(Br)cc3)cc1)CC2
InChIKey: ITBQIBAPDGJXGN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cn4ccnc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: KSSZZTROORAABZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 517.67, ALogP 4.95, HBA 8, HBD 0, PSA 66.45, QED 0.3
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccccc2)c1C#N
InChIKey: IXYNEPDHWCPNFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 342.4, ALogP 4.42, HBA 4, HBD 1, PSA 78.67, QED 0.74
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: GRVCQAFWQOGHEB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 410.86, ALogP 5.59, HBA 4, HBD 1, PSA 78.67, QED 0.48
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(N)nc1-c1ccccc1
InChIKey: JMXZSEAMWCKILY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(OC)ccc2c(=O)n1Cc1ccccc1
InChIKey: MOLJZOTZCKUQEY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 399.45, ALogP 4.51, HBA 5, HBD 0, PSA 57.53, QED 0.46
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
InChIKey: RWSXRVCMGQZWBV-WDSKDSINSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.33, ALogP -2.21, HBA 6, HBD 6, PSA 158.82, QED 0.26
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@H]1O
InChIKey: OQEBIHBLFRADNM-YUPRTTJUSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(Br)cc1NS(=O)(=O)c1cccc2nsnc12
InChIKey: IKENXMLOKRBPQR-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [125I]CCK8S from human CCK1R
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 537.85, ALogP 4.84, HBA 6, HBD 2, PSA 101.05, QED 0.37
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)c1
InChIKey: FXDLPTVXBDPKOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.41, ALogP 3.57, HBA 4, HBD 2, PSA 103.78, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(Br)c3)cc1)CC2
InChIKey: MCBGDRCVFPXMCN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4c[nH]cn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: GTBORSPXGZQYLC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 517.67, ALogP 5.02, HBA 7, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(CC(=O)O)c2)C(=O)N(C2CCCCCC2)c2ccccc21
InChIKey: WWXMQBRXCZTGTK-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 562.67, ALogP 5.46, HBA 5, HBD 2, PSA 127.33, QED 0.41
Compound (SMILES): N#Cc1c(NC(=O)C2CCCC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: LWLBZAAMAPASCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 368.44, ALogP 4.81, HBA 4, HBD 1, PSA 78.67, QED 0.72
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: WYETWABKEUAPAJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 389.46, ALogP 4.91, HBA 5, HBD 1, PSA 73.34, QED 0.65
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NC(=O)C2CC2)nc1-c1ccccc1
InChIKey: GLJCWVLDRAJSHH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 340.39, ALogP 4.03, HBA 4, HBD 1, PSA 78.67, QED 0.78
Compound (SMILES): CCCCc1ccc2c(=O)n(Cc3ccccc3)c(C(=O)OC)c(-c3ccccc3)c2c1
InChIKey: SXNMTEIOBFLRRN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.53, ALogP 5.85, HBA 4, HBD 0, PSA 48.3, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)cc1)CC2
InChIKey: ATYXTVKHMLAWBZ-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activity at BCRP (unknown origin) expressed in MDCK cells assessed as interference with rhodamine-123 efflux
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 375.47, ALogP 4.63, HBA 4, HBD 1, PSA 41.93, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc(CN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: IGXUIJCWJSVVRX-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Activity at MRP1 (unknown origin) expressed in MDCK cells using calcein AM as substrate incubated for 30 mins prior to substrate addition measured after 30 mins by fluorometric analysis
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 389.5, ALogP 4.94, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](C)N1
InChIKey: FPKDSJRIXGZSOW-BPUTZDHNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 328.42, ALogP 1.04, HBA 4, HBD 2, PSA 85.23, QED 0.76
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3Br)cc1)CC2
InChIKey: IOPDQFLTYUGXTO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 495.42, ALogP 5.32, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cnccn4)c4ccccc43)CC2)C(C)C)c1
InChIKey: IVZMHEWNZZMPTO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 529.69, ALogP 5.09, HBA 8, HBD 0, PSA 74.41, QED 0.28
Compound (SMILES): Cc1nc(-c2cccc(NC(=O)CN3C(=O)N(CC(=O)C(C)(C)C)c4ccccc4N(C4CCCCC4)C3=O)c2)cs1
InChIKey: CIOVKGNUGVLAMD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 587.75, ALogP 6.87, HBA 6, HBD 1, PSA 102.92, QED 0.32
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccccc2)nc(-c2ccc3c(c2)OCO3)c1C#N
InChIKey: FJSJFTHLEWMLLD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 414.47, ALogP 4.79, HBA 6, HBD 1, PSA 97.13, QED 0.62
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1
InChIKey: LACBOWBBEMNPOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 361.4, ALogP 4.28, HBA 5, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2cc(C)ccc2c(=O)n1Cc1ccccc1
InChIKey: ZYGDXLQKBOUTEK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 383.45, ALogP 4.81, HBA 4, HBD 0, PSA 48.3, QED 0.48
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)[C@H](C)N1
InChIKey: NCHDLYQPISJAHV-JQFCIGGWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.43, ALogP 1.27, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): Cc1c(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c(=O)n(-c2ccccc2)n1C
InChIKey: PAUPSGFIYPXNHI-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 417.53, ALogP 2.62, HBA 6, HBD 1, PSA 90.17, QED 0.81
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@H](C)N1
InChIKey: JRJAUQDTLMHZTO-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 308.38, ALogP -0.42, HBA 5, HBD 1, PSA 85.67, QED 0.71
Compound (SMILES): O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)c1
InChIKey: ZCTSXRRAYDSUNQ-NVQSTNCTSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.48, ALogP 5.85, HBA 6, HBD 2, PSA 128.5, QED 0.26
Compound (SMILES): O=C(O)/C=C\C(=O)NCc1ccccc1
InChIKey: BHWGQIYJCMMSNM-SREVYHEPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 205.21, ALogP 0.94, HBA 2, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc1)CC2
InChIKey: OZTAZMFFYFNCJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 521.57, ALogP 4.48, HBA 8, HBD 1, PSA 112.4, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccnc4ccccc34)cc1)CC2
InChIKey: IXNDLQJURAGSQH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human adriamycin-resistant A2780 cells by Hoechst 33342 assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 467.57, ALogP 5.11, HBA 5, HBD 1, PSA 63.69, QED 0.41
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccnc4)c4ccccc43)CC2)C(C)C)c1
InChIKey: DZBPCCBNAIHNNJ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 528.7, ALogP 5.69, HBA 7, HBD 0, PSA 61.52, QED 0.26
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CCCC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: RLKUXRWOAPPZQB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 602.69, ALogP 5.57, HBA 7, HBD 2, PSA 148.92, QED 0.33
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@@H]1C3
InChIKey: DBEYVIGIPJSTOR-FHWLQOOXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin)-mediated mitoxantrone efflux
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.46, ALogP 2.94, HBA 3, HBD 1, PSA 65.64, QED 0.82
Compound (SMILES): CCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccc3c(c2)OCO3)c1C#N
InChIKey: XWFJYPVCZCHXDN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 386.41, ALogP 4.15, HBA 6, HBD 1, PSA 97.13, QED 0.71
Compound (SMILES): CC(C)C(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccccc2)n1
InChIKey: HXIDASJJPDIVQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 342.4, ALogP 4.28, HBA 4, HBD 1, PSA 78.67, QED 0.77
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)n1)C1CCCC1
InChIKey: IPULNXLCORDMJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 387.44, ALogP 4.67, HBA 5, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): COC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1Cc1ccccc1
InChIKey: TUTXGBPGHYVEGW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1 by radiometric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 369.42, ALogP 4.5, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)c1ccc(-c3ccccc3)cc1)CC2
InChIKey: SIAMHHWLPXPIRL-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.45, ALogP 4.57, HBA 3, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCCCC2)[C@H](C)N1
InChIKey: DCFCLGUFMPETLM-IHRRRGAJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.41, ALogP 0.74, HBA 4, HBD 1, PSA 76.44, QED 0.78
Compound (SMILES): C#CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N(C)C)[C@H](C)N1
InChIKey: UGGADLYDBLWIMY-SRVKXCTJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 276.34, ALogP -0.57, HBA 4, HBD 1, PSA 76.44, QED 0.55
Compound (SMILES): CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2CCCC2)[C@H](C)N1
InChIKey: FWWUICAPUJZELC-AVGNSLFASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 292.38, ALogP 0.35, HBA 4, HBD 1, PSA 76.44, QED 0.76
Compound (SMILES): CCn1cc(C(=O)O)c(=O)c2cnc(N3CCN(C(=S)NC(=O)C4c5ccccc5Oc5ccccc54)CC3)nc21
InChIKey: MXISJWFXBBXOJB-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Mixed-type inhibition of autotaxin-mediated FS3 hydrolysis by Michaelis-Menten analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 570.63, ALogP 2.97, HBA 9, HBD 2, PSA 129.89, QED 0.35
Compound (SMILES): O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
InChIKey: QEJZMMQJUXSSHX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 407.52, ALogP 5.09, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC
InChIKey: DFMNNXQUFBLCJT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human Pgp in A2780 cells after 30 mins by calcein AM assay
Measurement: IC50 = 4168.69 nM (pChEMBL 5.380000114440918)
Descriptors: MW 476.57, ALogP 4.57, HBA 6, HBD 1, PSA 69.26, QED 0.49
Compound (SMILES): COc1ccc(C)c(OC(CCN2CCC(n3c(=O)n(Cc4cccs4)c4ccccc43)CC2)C(C)C)c1
InChIKey: ACRZXWBNBSPSQH-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]nociceptin from human NOP receptor expressed in CHO cells
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 533.74, ALogP 6.36, HBA 7, HBD 0, PSA 48.63, QED 0.24
Compound (SMILES): CNc1cccc(NC(=O)CN2C(=O)N(CC(=O)C(C)(C)C)c3ccccc3N(C3CCCCC3)C2=O)c1
InChIKey: GKODGPCMRMTNFB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 519.65, ALogP 5.48, HBA 5, HBD 2, PSA 102.06, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)C(=O)N(C2CCCCC2)c2ccccc21
InChIKey: AIQFACLFKVFQQI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 574.64, ALogP 4.78, HBA 7, HBD 2, PSA 148.92, QED 0.41
Compound (SMILES): N#Cc1c(NC(=O)C2CCCC2)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: QFNSOUDLGDVTFA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.45, ALogP 4.54, HBA 6, HBD 1, PSA 97.13, QED 0.68
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccccc1
InChIKey: RVAUJCJDJMOIOL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 272.31, ALogP 3.26, HBA 4, HBD 1, PSA 75.59, QED 0.78
Compound (SMILES): N#Cc1c(N)nc(-c2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIKey: PKLPFRFGIRKENP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 316.32, ALogP 2.99, HBA 6, HBD 1, PSA 94.05, QED 0.78
Compound (SMILES): CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)/C(C)=N/OCC(=O)Nc3cccc(C(=O)c4ccccc4)c3)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
InChIKey: RZQBPEPEODTULN-FJLNHYRXSA-N
Target: Serine/threonine-protein phosphatase PP1-gamma catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P36873
Assay: Inhibition of PP1gamma by firefly bioluminescence assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1037.25
Compound (SMILES): COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1
InChIKey: GMMMLQZLHXIAPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): O=C(NC1CCN(Cc2ccc3cc(F)ccc3c2)CC1)c1ccccc1-c1ccccc1
InChIKey: ZNVHQCHVPKEWRW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Antagonist activity at CCR3 expressed in B300-19 cells assessed as inhibition of eotaxin-induced calcium influx
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 438.55, ALogP 6.04, HBA 2, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1
InChIKey: UNIGHCHPIKPGCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 534.04, ALogP 4.4, HBA 6, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): CCOc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIKey: JZZFOTMVZCOMSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 529.62, ALogP 3.75, HBA 7, HBD 1, PSA 79.7, QED 0.36
Compound (SMILES): COC1=C(OC)C(=O)c2ccccc2C1=O
InChIKey: ZEGDFCCYTFPECB-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 218.21, ALogP 1.57, HBA 4, HBD 0, PSA 52.6, QED 0.76