lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)cn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: XQRYIDFICUZUCC-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 415.34, ALogP 3.49, HBA 5, HBD 1, PSA 59.45, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: MLBRTXPPNAPIAQ-LXOGKALOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccn3cnnc3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ORGXTZPFPRNKMX-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cn1c(C2CC2)nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc21.O=C(O)C(F)(F)F
InChIKey: BGYZSECUUWEALQ-KELGLJHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 401.44, ALogP 3.58, HBA 5, HBD 1, PSA 59.97, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3ncnc(C4CC4)c3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: JAGNYSSSEOTDHL-KELGLJHESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 399.42, ALogP 3.64, HBA 5, HBD 1, PSA 67.93, QED 0.68
Compound (SMILES): Cc1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nc2c(=O)[nH]1.O=C(O)C(F)(F)F
InChIKey: AEEYKPOJIAICFI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 389.38, ALogP 2.37, HBA 5, HBD 2, PSA 87.9, QED 0.66
Compound (SMILES): N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: ZMZOWEYHRIPTME-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.35, ALogP 1.83, HBA 6, HBD 1, PSA 76.52, QED 0.69
Compound (SMILES): Cc1cc(=O)n2nc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ccc2n1.O=C(O)C(F)(F)F
InChIKey: UTIMGMKFVZLQEX-VAGBGMFXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.38, ALogP 2.14, HBA 6, HBD 1, PSA 76.52, QED 0.68
Compound (SMILES): Cn1nc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn2c1=O.O=C(O)C(F)(F)F
InChIKey: KOJLEIPIQAYEJG-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 378.36, ALogP 1.17, HBA 7, HBD 1, PSA 81.45, QED 0.68
Compound (SMILES): N[C@H]1CN(c2ccc3nncn3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SURWRAFGRXAHFN-ZISODDOFSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.33, ALogP 1.86, HBA 6, HBD 1, PSA 72.34, QED 0.72
Compound (SMILES): Cc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: ITPLNQPRWKTJNI-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 362.36, ALogP 2.17, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): CCc1nnc2ccc(N3CC[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)nn12.O=C(O)C(F)(F)F
InChIKey: UEGJNIVVDFPHAO-VSLILLSYSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 376.39, ALogP 2.43, HBA 6, HBD 1, PSA 72.34, QED 0.71
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: PUTOWLFHJOVWJU-LXOGKALOSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 416.33, ALogP 2.88, HBA 6, HBD 1, PSA 72.34, QED 0.51
Compound (SMILES): N[C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F.O=C(O)C(F)(F)F
InChIKey: SJQFUPOKXCOQPM-MQZJHDQISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 442.42, ALogP 3.67, HBA 6, HBD 1, PSA 72.34, QED 0.39
Compound (SMILES): O=c1cc(O)c2ccccc2[nH]1
InChIKey: HDHQZCHIXUUSMK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): CS(=O)(=O)Cc1c(Br)c(O)c(O)c(Br)c1Br
InChIKey: UQYHDNQXPJKICE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: Ki = 42.84 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.92, ALogP 2.93, HBA 4, HBD 2, PSA 74.6, QED 0.55
Compound (SMILES): Oc1c(O)c(Br)c(Cc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: AMKNSMNMEAMKDN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP after 3 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 705.61, ALogP 6.67, HBA 4, HBD 4, PSA 80.92, QED 0.21
Compound (SMILES): Oc1c(O)c(Br)c(COCc2c(Br)c(O)c(O)c(Br)c2Br)c(Br)c1Br
InChIKey: BRLKFLGNILMDCZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at D3 receptor (unknown origin)
Measurement: EC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 735.64, ALogP 6.8, HBA 5, HBD 4, PSA 90.15, QED 0.21
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2cc(CCCc3ccc4c(n3)NCCC4)ccc21
InChIKey: NEBGAKBOVCHODI-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 439.56, ALogP 5.63, HBA 4, HBD 2, PSA 67.15, QED 0.37
Compound (SMILES): O=C(O)CC(c1ccccc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: NIGWPUUZRHIDKJ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 425.53, ALogP 5.24, HBA 4, HBD 2, PSA 67.15, QED 0.42
Compound (SMILES): COc1cc([C@@H]2[C@@H](C)[C@H](C)[C@H]2c2ccc(O)c(OC)c2)ccc1O
InChIKey: QDBUCXMBHJMGCN-HIGYNYDNSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 328.41, ALogP 4.27, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): COc1cc([C@H]2O[C@@H](c3ccc(O)c(OC)c3)[C@H](C)[C@@H]2C)ccc1O
InChIKey: GMXMKSFJQLFOSO-JARDSOJUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 344.41, ALogP 4.2, HBA 5, HBD 2, PSA 68.15, QED 0.87
Compound (SMILES): COc1cc(C[C@@H](C)[C@H](C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(CCc3ccc4c(n3)NCCC4)cccc21
InChIKey: WWUJBWRZVJNABY-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 426.52, ALogP 4.64, HBA 5, HBD 2, PSA 80.04, QED 0.45
Compound (SMILES): O=C(O)CC(c1cccnc1)n1ccc2c(NCc3ccc4c(n3)NCCC4)cccc21
InChIKey: JJUSNAIQJYMGPK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Binding affinity to Integrin alpha-v-beta-5 receptor by ELISA assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 427.51, ALogP 4.47, HBA 6, HBD 3, PSA 92.07, QED 0.4
Compound (SMILES): N#CCCN1CCNCC1
InChIKey: MVOFPBMQTXKONX-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 139.2, ALogP -0.19, HBA 3, HBD 1, PSA 39.06, QED 0.58
Compound (SMILES): N#CCCN1CCN(CCC#N)CC1
InChIKey: QXQYJEMSNUMUPO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.27, ALogP 0.43, HBA 4, HBD 0, PSA 54.06, QED 0.65
Compound (SMILES): Nc1cccc(-c2c(Cl)nc(NC3CCC3)c(=O)n2CC(=O)NCc2ccccc2)c1
InChIKey: HFKPIILZWZGLCQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.93, ALogP 3.43, HBA 6, HBD 3, PSA 102.04, QED 0.49
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1
InChIKey: OFFWLPCVTAWCJD-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1F
InChIKey: ZQXGBCBLFLYMJM-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 497.96, ALogP 2.85, HBA 7, HBD 5, PSA 151.91, QED 0.18
Compound (SMILES): N=C(N)c1c(O)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: VSRRLBVLXXXOPX-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 549.94, ALogP 2.83, HBA 8, HBD 6, PSA 172.14, QED 0.11
Compound (SMILES): N=C(N)c1c(F)c(F)c(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(F)c1F
InChIKey: RDSBBUCRKDZPJU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 551.93, ALogP 3.27, HBA 7, HBD 5, PSA 151.91, QED 0.1
Compound (SMILES): Cc1ccc(-n2c(C)ccc2-c2cc(Cl)ccc2OCc2ccc(F)cc2)cc1C(=O)O
InChIKey: YNGYDYOYWOAUDY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Inhibition of human recombinant EP1 receptor expressed in CHO cells by calcium mobilisation assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 449.91, ALogP 6.83, HBA 3, HBD 1, PSA 51.46, QED 0.35
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(C(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: BIGFWEQSIPWGGT-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity against human CXCR3 expressed in human PBMC assessed as inhibition of cell migration in response to ITAC in plasma
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 586.61, ALogP 6.53, HBA 6, HBD 0, PSA 77.32, QED 0.2
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ccccc3c2=O)cc1
InChIKey: XNXWOIMDVSPJGZ-JOCHJYFZSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-1P10 from human CXCR3 expressed in PBMC after 2 hrs in RPMI buffer by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 602.61, ALogP 6.41, HBA 7, HBD 0, PSA 86.55, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1
InChIKey: WQTKNBPCJKRYPA-OAQYLSRUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 603.6, ALogP 5.81, HBA 8, HBD 0, PSA 99.44, QED 0.2
Compound (SMILES): CCN(CC)C(=O)c1ccsc1NC(=O)c1cccs1
InChIKey: HDBFITVULURPOH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 308.43, ALogP 3.54, HBA 4, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc(C)c1C
InChIKey: XZNWOAGEUGPEPT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 336.48, ALogP 4.16, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC2
InChIKey: GANNYOXLLPQREB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 348.49, ALogP 4.03, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: NZTHBWHANVWSRX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 362.52, ALogP 4.42, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCCC2
InChIKey: IAIUGBGDTKFMAU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 376.55, ALogP 4.81, HBA 4, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccsc2)sc2c1CCCC2
InChIKey: NJNFXLYQAVQOJG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.52, ALogP 4.42, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cncs2)sc2c1CCCC2
InChIKey: YQVBEKRFNJZQJP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.51, ALogP 3.82, HBA 5, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2scnc2C)sc2c1CCCC2
InChIKey: JPKJPVSUZJVMSZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.54, ALogP 4.13, HBA 5, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccco2)sc2c1CCCC2
InChIKey: XZYYNCKUBGLIAR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.45, ALogP 3.95, HBA 4, HBD 1, PSA 62.55, QED 0.89
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2ccccc2)sc2c1CCCC2
InChIKey: HCZWWYHZJXWIEK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 356.49, ALogP 4.36, HBA 3, HBD 1, PSA 49.41, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1c(NCc2cccs2)sc2c1CCCC2
InChIKey: PGQTYYQTZDXSJM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.54, ALogP 4.78, HBA 4, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: BEZPESQLRYMCPE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 335.45, ALogP 4.12, HBA 5, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)O)CCCC2)c1cccs1
InChIKey: VJFZNWZNGQFKCT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.4, ALogP 3.64, HBA 4, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): NC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: ZIWHMPMDSJQNGV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 306.41, ALogP 3.04, HBA 4, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CN(C)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: ALPYHUFEAYFCAW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 334.47, ALogP 3.64, HBA 4, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCC1)CCCC2)c1cccs1
InChIKey: DMYPCAACHRLODE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 360.5, ALogP 4.18, HBA 4, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCCCC1)CCCC2)c1cccs1
InChIKey: WIXNQNFGDJBZPC-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 374.53, ALogP 4.57, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=C(Nc1sc2c(c1C(=O)N1CCOCC1)CCCC2)c1cccs1
InChIKey: UPGDQYJCIIKXIA-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 376.5, ALogP 3.41, HBA 5, HBD 1, PSA 58.64, QED 0.89
Compound (SMILES): CN(C)CCNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: YYLACTGVPGXCRZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 377.54, ALogP 3.23, HBA 5, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): CN(C)CCN(C)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2
InChIKey: WRBJXASDMMUZIF-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.56, ALogP 3.57, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C(C)CCC2
InChIKey: UTZZCTZPYXLANW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 376.55, ALogP 4.98, HBA 4, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)CC2
InChIKey: UQKSYQYWUHUIEH-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.55, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2
InChIKey: VIEOAWKHSGCSNG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 376.55, ALogP 4.67, HBA 4, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1C(C)CC2
InChIKey: LJDYPAZJOQSESE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 362.52, ALogP 4.59, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)C2
InChIKey: PMKPDYRYHRNWDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 362.52, ALogP 4.28, HBA 4, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CC(C)(C)CC2
InChIKey: BCQPPORYBRTCLZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)(C)C2
InChIKey: NXXLHMNZCKZCSJ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): CCC1CCc2sc(NC(=O)c3cccs3)c(C(=O)N(CC)CC)c2C1
InChIKey: XBXVCMFJPOHYPU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCC1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)N(CC)CC)C1
InChIKey: NOAILNFGWNYBCM-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 390.57, ALogP 5.06, HBA 4, HBD 1, PSA 49.41, QED 0.75
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCOC2
InChIKey: GPNICEMFQIXARR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.49, ALogP 3.62, HBA 5, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCSC2
InChIKey: YKRLVMAJAJTVBP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 380.56, ALogP 4.33, HBA 5, HBD 1, PSA 49.41, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2c1CCNC2
InChIKey: AQUFMYGGKHJKJN-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.51, ALogP 3.19, HBA 5, HBD 2, PSA 61.44, QED 0.86
Compound (SMILES): CCN(CC)C(=O)c1c(NC(=O)c2cccs2)sc2ccccc12
InChIKey: TZBUOABVIGYODT-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of KSP in A549 cells assessed by MPM-2 cytoblot assay
Measurement: EC50 < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.49, ALogP 4.7, HBA 4, HBD 1, PSA 49.41, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
InChIKey: QJZRFPJCWMNVAV-HHHXNRCGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins followed by ATP addition measured after 15 mins by luciferase-derived luminescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 517.07, ALogP 5.59, HBA 5, HBD 1, PSA 81.22, QED 0.31
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2Br)c1=O
InChIKey: JVPOADUPVCMRQB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 468.4, ALogP 3.89, HBA 4, HBD 1, PSA 58.1, QED 0.62
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2cccc(Cl)c2)c1=O
InChIKey: HMDMKDSHGPOJIP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 423.94, ALogP 3.78, HBA 4, HBD 1, PSA 58.1, QED 0.68
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: HHTWBYZBXRLCTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 389.5, ALogP 3.12, HBA 4, HBD 1, PSA 58.1, QED 0.73
Compound (SMILES): Cn1c(=O)[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2)c1=O
InChIKey: HGOVZTMAALDDNG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 375.47, ALogP 3.05, HBA 4, HBD 1, PSA 58.1, QED 0.76
Compound (SMILES): O=c1[nH]c(N2CCC(Cc3ccccc3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: IUGIFMBKADQHGI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.47, ALogP 3.11, HBA 3, HBD 2, PSA 68.96, QED 0.72
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: QKBURCBWLIXXPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 361.45, ALogP 3.04, HBA 3, HBD 2, PSA 68.96, QED 0.75
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccccc2Cl)c(=O)[nH]1
InChIKey: ZBJXBIMZENDRKV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2cccc(Cl)c2)c(=O)[nH]1
InChIKey: IRZVQRHERMOSEM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2ccc(Cl)cc2)c(=O)[nH]1
InChIKey: AABLNHSZFIPOBJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CCC(c3ccccc3)CC2)c(Cc2cccc(Br)c2)c(=O)[nH]1
InChIKey: XLBPJJJZFHUGNP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 440.34, ALogP 3.8, HBA 3, HBD 2, PSA 68.96, QED 0.65
Compound (SMILES): N#Cc1cnn2c(Nc3ccccc3)nc(Nc3ccccc3)nc12
InChIKey: VBWUXPYLIFKDMU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of human CK2 alpha
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 327.35, ALogP 3.48, HBA 7, HBD 2, PSA 90.93, QED 0.6
Compound (SMILES): COc1ccccc1C1CCN(c2[nH]c(=O)[nH]c(=O)c2Cc2ccccc2)CC1
InChIKey: OTNBHAGJVFDFBS-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]aldosterone from mineralocorticoid receptor expressed in Sf9 cells
Measurement: Ki = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 391.47, ALogP 3.05, HBA 4, HBD 2, PSA 78.19, QED 0.7
Compound (SMILES): O=c1[nH]c(N2CCC(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: IYIBSFQMWALFFX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 395.89, ALogP 3.69, HBA 3, HBD 2, PSA 68.96, QED 0.71
Compound (SMILES): COc1cccc(C2CCN(c3[nH]c(=O)[nH]c(=O)c3Cc3ccccc3)CC2)c1
InChIKey: NUWSZYDKNVZTCJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GR
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 391.47, ALogP 3.05, HBA 4, HBD 2, PSA 78.19, QED 0.7
Compound (SMILES): O=c1[nH]c(N2CCCC(c3ccccc3)C2)c(Cc2ccccc2)c(=O)[nH]1
InChIKey: QJAPWUPTHIMARS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at human GR expressed in SW1353 cells
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 361.45, ALogP 3.04, HBA 3, HBD 2, PSA 68.96, QED 0.75
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)cc1O
InChIKey: UZLBISOFSAIAQU-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 495.97, ALogP 2.42, HBA 8, HBD 6, PSA 172.14, QED 0.16
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3cccc(N)c3)c(Cl)nc(NC3CCC3)c2=O)c(C(F)(F)F)c1
InChIKey: RXJICFAZSFAWGS-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 547.97, ALogP 3.73, HBA 7, HBD 5, PSA 151.91, QED 0.16
Compound (SMILES): CC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: PKTJCXJTMHJHNK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOP receptor expressed in CHO cell membranes
Measurement: Ki = 33110 nM (pChEMBL 4.480000019073486)
Descriptors: MW 281.4, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.93
Compound (SMILES): CCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: YUOJNJIUXXIUHY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1427 nM (pChEMBL 5.849999904632568)
Descriptors: MW 295.43, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: HVKSQGJIDXVAKX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 309.45, ALogP 4.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: WQECIXIOLXNRTH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 323.48, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: AHZUGQDNSYDLNN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.51, ALogP 5.29, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC(C)CCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KNZCONNAMIYGMW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 337.51, ALogP 5.15, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCCCCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: VSTFKYJXYVRGDG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 351.53, ALogP 5.68, HBA 2, HBD 1, PSA 23.47, QED 0.62
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)C2CCCC2)CC1
InChIKey: FGNMLUGWZPUAMP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 335.49, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): OC1(c2ccccc2)CCN(C(Cc2ccccc2)c2ccccc2)CC1
InChIKey: FEOIETAFCTYQIE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 357.5, ALogP 4.95, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): COCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QGTSAVPZRGXSBO-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1771 nM (pChEMBL 5.75)
Descriptors: MW 311.43, ALogP 3.36, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCOCC(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZZEVNYNMIVJANK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 325.45, ALogP 3.75, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: QESUWOVHACTYFJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 6753 nM (pChEMBL 5.170000076293945)
Descriptors: MW 325.41, ALogP 2.88, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(Nc1c(F)cccc1F)C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: ZAXWEHCCAIIFBR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 4381 nM (pChEMBL 5.360000133514404)
Descriptors: MW 422.48, ALogP 4.63, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: PMLFKOKTRMHUPA-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOP receptor expressed in CHO cell membranes
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 343.47, ALogP 4.76, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccn2)CC1
InChIKey: QSLDTFSIHIFQFN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 5935 nM (pChEMBL 5.230000019073486)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccnc2)CC1
InChIKey: MEUYOYHIZBZUGT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 2993 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.46, ALogP 4.15, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccs2)CC1
InChIKey: AEUSAZUUXLNHOA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.5, ALogP 4.82, HBA 3, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): Cc1cccc(C(c2ccccc2)N2CCC(O)(c3ccccc3)CC2)c1
InChIKey: ODFDCTDNLNJAAY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1095 nM (pChEMBL 5.960000038146973)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): Cc1ccc(C(c2ccccc2)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: RKHFFYFBKRWGAL-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 2687 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.5, ALogP 5.07, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2C(F)(F)F)CC1
InChIKey: VBFYXOKBNYPBSS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccc(C(F)(F)F)c2)CC1
InChIKey: CXKJTTFMVSISJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 6621 nM (pChEMBL 5.179999828338623)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: GTMJMDBNWVOYOR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 4294 nM (pChEMBL 5.369999885559082)
Descriptors: MW 411.47, ALogP 5.78, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: KGIQHUIJGWLRHH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 371.52, ALogP 5.32, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2Cl)CC1
InChIKey: AYGQBTFSCJJCQP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1136 nM (pChEMBL 5.949999809265137)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: CBDYMAGHGCBOIN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1971 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: SOLFPCMRRJJYRY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.92, ALogP 5.41, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2F)CC1
InChIKey: UUVPAMPYCDXAEZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.46, ALogP 4.9, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2Br)CC1
InChIKey: JTMATQKFBDAKLY-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1144 nM (pChEMBL 5.940000057220459)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: YOAVUYWZADOFCT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 2443 nM (pChEMBL 5.610000133514404)
Descriptors: MW 422.37, ALogP 5.52, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): COc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: DFUCPZAAMSSVDD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.5, ALogP 4.77, HBA 3, HBD 1, PSA 32.7, QED 0.7
Compound (SMILES): OCc1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: CTRHVTATDSKVGA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1174 nM (pChEMBL 5.929999828338623)
Descriptors: MW 373.5, ALogP 4.25, HBA 3, HBD 2, PSA 43.7, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1C(c1ccccc1)N1CCC(O)(c2ccccc2)CC1
InChIKey: TWUUONUASYAYNH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 8057 nM (pChEMBL 5.090000152587891)
Descriptors: MW 387.48, ALogP 4.46, HBA 3, HBD 2, PSA 60.77, QED 0.68
Compound (SMILES): Cc1ccccc1C(c1ccccc1C)N1CCC(O)(c2ccccc2)CC1
InChIKey: MHYKPRJMOSXVFG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 371.52, ALogP 5.38, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2Cl)c2ccccc2Cl)CC1
InChIKey: VYRHTEGFBOSTMB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.36, ALogP 6.07, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccccc2F)c2ccccc2F)CC1
InChIKey: OIIFNPJMKAMCSP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 379.45, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): OC1(c2ccccc2)CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: IJRALPJTKYGSIJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 379.45, ALogP 5.04, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COc1ccccc1C(c1ccccc1OC)N1CCC(O)(c2ccccc2)CC1
InChIKey: MEIKCNSXEAPYGM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COc1ccc(C(c2ccc(OC)cc2)N2CCC(O)(c3ccccc3)CC2)cc1
InChIKey: MNSWUSPDBOEDFB-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 2878 nM (pChEMBL 5.539999961853027)
Descriptors: MW 403.52, ALogP 4.78, HBA 4, HBD 1, PSA 41.93, QED 0.64
Compound (SMILES): COC1(c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ULOWZIQCEGBTDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human KOP receptor expressed in CHO cell membranes
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.5, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.6