lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Oc1cccc2oc(=O)[nH]c12)c1cccc([N+](=O)[O-])c1
InChIKey: BKTBBNOOBGADMJ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.23, ALogP 2.25, HBA 6, HBD 1, PSA 115.44, QED 0.34
Compound (SMILES): C[C@@H](Nc1ncnc2oc(-c3ccccc3)c(-c3ccccc3)c12)c1ccccc1
InChIKey: GEVOOZNHXCBXLI-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human GST-tagged EGFR L834R mutant expressed in Sf9 cells by luminescence assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 391.47, ALogP 6.73, HBA 4, HBD 1, PSA 50.95, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
InChIKey: LXJWOHAAEMZVAW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1F
InChIKey: NLOHRBWDBFFIBY-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(F)c1
InChIKey: RSSBILOBEBCMSD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(F)cc1
InChIKey: PHEFVSXFFQPQDV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 475.56, ALogP 3.31, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1Cl
InChIKey: IUXJWQVMGHARRI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Cl)c1
InChIKey: IMCUOTHFJIPMIY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Cl)cc1
InChIKey: UQJXFTXDRSXSDJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 492.02, ALogP 3.83, HBA 6, HBD 4, PSA 101.08, QED 0.3
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1Br
InChIKey: OPVTUGYBXYTIID-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(Br)c1
InChIKey: PNNOAZJMSDEIFQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(Br)cc1
InChIKey: BEZKEHRHBLNUJD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 536.47, ALogP 3.94, HBA 6, HBD 4, PSA 101.08, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: GEMIWVGYYVLDJO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CJCFEZDATIBMEV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIKey: CKJMGRBGGHYNMP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 525.57, ALogP 4.19, HBA 6, HBD 4, PSA 101.08, QED 0.28
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1O
InChIKey: YRVBRQOFNBXMBI-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1cccc(O)c1
InChIKey: AYKBRWZDRFJGIA-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.27
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccccc1
InChIKey: SGAMSSKRAFOAJK-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.57, ALogP 3.18, HBA 6, HBD 4, PSA 101.08, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIKey: BQAXCHFTUKNDET-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIKey: FQTUACXTPNGHME-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): Cc1ccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)cc1
InChIKey: BWRYWVZCQTUAKZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 471.6, ALogP 3.48, HBA 6, HBD 4, PSA 101.08, QED 0.31
Compound (SMILES): COc1ccccc1NC(=O)NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1
InChIKey: MVDPQSQVDQGQIE-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): COc1cccc(NC(=O)NCCNCC(O)COc2ccc(OCCOC3CCCC3)cc2)c1
InChIKey: FGVXQYYARHEHCG-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 cells after 2 hrs by scintillation counting analysis
Measurement: Kd = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.6, ALogP 3.18, HBA 7, HBD 4, PSA 110.31, QED 0.29
Compound (SMILES): CCOCCOc1ccc(OCC(O)CNCCNC(=O)Nc2ccc(O)cc2)cc1
InChIKey: LZAHCRHPGUIOBW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 1.96, HBA 7, HBD 5, PSA 121.31, QED 0.23
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCCc2ccc(F)cc2)cc1)Nc1ccc(O)cc1
InChIKey: QBHWFJABBIHHGB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 527.59, ALogP 3.32, HBA 7, HBD 5, PSA 121.31, QED 0.14
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOC2CCCC2)cc1)Nc1ccc(O)cc1
InChIKey: AEISDSYQXOEKFX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.57, ALogP 2.88, HBA 7, HBD 5, PSA 121.31, QED 0.21
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(OCCOCC2CC2)cc1)Nc1ccc(O)cc1.O=CO
InChIKey: VKWFJDUMSGXDRP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 2.35, HBA 7, HBD 5, PSA 121.31, QED 0.2
Compound (SMILES): CC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: BGPCGYBGJFZOPY-WUPIGMTISA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 187.19, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): CCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: PFLHNAZOCYGRKD-MUOXCXKASA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 6560 nM (pChEMBL 5.179999828338623)
Descriptors: MW 201.22, ALogP 0.29, HBA 3, HBD 3, PSA 100.62, QED 0.59
Compound (SMILES): CCCC[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: MBFMRYYSPHMVLY-SXEDSFTMSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 215.25, ALogP 0.68, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): C[C@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-ORZQYIQISA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Agonist activity at rat recombinant wild type GluN1/GluN2D receptor expressed in Xenopus laevis oocytes by two electrode voltage clamp technique
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): N[C@H]1C(=O)N[C@@H]2Cc3ccc(c(Cl)c3)Oc3cc4cc(c3O)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(O)cc(c2)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)O)NC3=O
InChIKey: DKVBOUDTNWVDEP-NJCHZNEYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 Main protease by FRET assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1198.94
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2cccc(F)c2)c1=O
InChIKey: XQLXHIGCGPBKTR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding affinity to TYRO3 (unknown origin) after 1 hr
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(F)cc2)c1=O
InChIKey: DNINGYYWXPRQDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding affinity to TYRO3 (unknown origin) after 1 hr
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.4, ALogP 3.83, HBA 7, HBD 2, PSA 114.79, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Oc2ncnc3[nH]cnc23)c(F)c1)c1cccn(-c2ccc(C(F)(F)F)cc2)c1=O
InChIKey: SYXAZEFBEOQPCZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Binding affinity to TYRO3 (unknown origin) after 1 hr
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510.41, ALogP 4.71, HBA 7, HBD 2, PSA 114.79, QED 0.33
Compound (SMILES): CCCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: MPEQKBBWZUVTKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 342.46, ALogP 5.96, HBA 5, HBD 0, PSA 40.19, QED 0.41
Compound (SMILES): CCCCCCn1c(C)c(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: OFQIPQPRESJDFS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 356.49, ALogP 6.35, HBA 5, HBD 0, PSA 40.19, QED 0.37
Compound (SMILES): CCCCn1cccc(Oc2nc3ccccc3o2)c1=S
InChIKey: QGOIJGIOHCHCDM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 300.38, ALogP 4.95, HBA 5, HBD 0, PSA 40.19, QED 0.62
Compound (SMILES): CCCCn1ccc(C)c(Oc2nc3ccccc3o2)c1=S
InChIKey: XARMKWATHNGOHD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 314.41, ALogP 5.26, HBA 5, HBD 0, PSA 40.19, QED 0.6
Compound (SMILES): CCCCn1cc(C)cc(Oc2nc3ccccc3o2)c1=S
InChIKey: VBRMCRQNTBKAOC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: Ki = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 314.41, ALogP 5.26, HBA 5, HBD 0, PSA 40.19, QED 0.6
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(C)=O)c1=O
InChIKey: WXNJTFXWFCDQLI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 236.31, ALogP 2.22, HBA 3, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)Cc2ccccc2)c1=O
InChIKey: WZHWSKRVTIKEBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 312.41, ALogP 3.45, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2)c1=O
InChIKey: HCQDNHCJTNBENO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 298.39, ALogP 3.52, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2F)c1=O
InChIKey: YPTSRSNJTLAXAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 316.38, ALogP 3.66, HBA 3, HBD 1, PSA 51.1, QED 0.92
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2Cl)c1=O
InChIKey: WERVKMNWUOHVMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 332.83, ALogP 4.17, HBA 3, HBD 1, PSA 51.1, QED 0.89
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccccc2C)c1=O
InChIKey: IPCYPXCGYWGJEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced accumulation of cAMP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2cccc(C)c2)c1=O
InChIKey: BSGJNLIUXMXRTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccc(C)cc2)c1=O
InChIKey: MEJRMKYZEJNQSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 854 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.41, ALogP 3.83, HBA 3, HBD 1, PSA 51.1, QED 0.91
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2cccc3ccccc23)c1=O
InChIKey: LMXRPBOFMWAPJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 348.45, ALogP 4.67, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): CCCCn1c(C)c(C)cc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: KCNCTWFUDCNYAJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [H3]-CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 348.45, ALogP 4.67, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)NCCO
InChIKey: CUPQHOXCBTXTRV-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 553.13, ALogP 3.43, HBA 4, HBD 3, PSA 78.79, QED 0.46
Compound (SMILES): CCOCCNC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: PECDGNVEDBZABJ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 581.19, ALogP 4.48, HBA 4, HBD 2, PSA 67.79, QED 0.34
Compound (SMILES): COC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: YTDRWXMSPYLWJL-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 569.13, ALogP 3.65, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): CC(C)NC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: WZWDIEKJTXDSDJ-ZDUSSCGKSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 596.2, ALogP 4, HBA 4, HBD 4, PSA 90.82, QED 0.36
Compound (SMILES): CS(=O)(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: BUEZCOGPQVGDGL-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 589.19, ALogP 2.85, HBA 5, HBD 3, PSA 95.86, QED 0.43
Compound (SMILES): CC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: YGEXPFSUHGITMG-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 552.15, ALogP 3.4, HBA 4, HBD 3, PSA 84.58, QED 0.48
Compound (SMILES): CC(C)NC(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: AIHYOACPXUHOBO-ZDUSSCGKSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 595.22, ALogP 3.97, HBA 4, HBD 4, PSA 96.61, QED 0.36
Compound (SMILES): N[C@H](CNC(=O)N1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: QKYPMVYNTMNELG-AWEZNQCLSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 623.23, ALogP 3.31, HBA 5, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): N[C@H](CNC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: CSQGYQISXCTURZ-INIZCTEOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 651.28, ALogP 3.1, HBA 6, HBD 3, PSA 97.05, QED 0.36
Compound (SMILES): CS(=O)(=O)NC[C@@H](N)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: WFHWLCVJBVCKQV-NSHDSACASA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Binding affinity to N-terminal recombinant 6His-tagged PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 588.21, ALogP 2.81, HBA 5, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): O=C(O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: WONYMNWUJVKVII-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 510.07, ALogP 4.41, HBA 3, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: JPXYHNATOUPESC-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 634.98, ALogP 4.29, HBA 3, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CN(C)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: DBRHIPPJIGTDQK-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 649, ALogP 4.63, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CCN(CC)C(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: XCJXYBSZUXMRJC-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.06, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)N1CCCCC1
InChIKey: IKRIZNZFZYVEKN-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 689.07, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.43
Compound (SMILES): CCCCNC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: GKWVDUNHGMFWTM-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 677.06, ALogP 5.46, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)Nc1ccccc1
InChIKey: GYPMSSMEVFLXNG-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 697.05, ALogP 6.18, HBA 3, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)N1CCOCC1
InChIKey: QXGMEQPKRMAPAQ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 691.04, ALogP 4.4, HBA 4, HBD 1, PSA 59, QED 0.48
Compound (SMILES): CS(=O)(=O)NC(=O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
InChIKey: WPQOERVDOKVKFA-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 699.04, ALogP 3.62, HBA 5, HBD 2, PSA 92.7, QED 0.47
Compound (SMILES): O=C(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)NS(=O)(=O)c1ccccc1
InChIKey: XPUOSHHBAATYIK-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 761.11, ALogP 5.05, HBA 5, HBD 2, PSA 92.7, QED 0.34
Compound (SMILES): CNC(=O)CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: RODNSQSPSYXWBR-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 523.11, ALogP 4.07, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)N1CCOCC1
InChIKey: LBOVDLYAPBARRJ-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 579.17, ALogP 4.19, HBA 4, HBD 1, PSA 59, QED 0.54
Compound (SMILES): O=C(CCc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)NCC1CCCO1
InChIKey: DTSTVRHGZCKBPH-UHFFFAOYSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 593.2, ALogP 4.62, HBA 4, HBD 2, PSA 67.79, QED 0.46
Compound (SMILES): N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: NKOSKXJRVWVXRI-JTQLQIEISA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.1, ALogP 3.26, HBA 4, HBD 3, PSA 75.71, QED 0.54
Compound (SMILES): CC(=O)N[C@H](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: KVALZQMAVYLNPJ-LBPRGKRZSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of human recombinant PCNA interaction with PIP box protein N-5-carboxyfluorescein-SAVLQKKITDYFHPKK after 30 mins by fluorescence polarization assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 553.13, ALogP 3.43, HBA 4, HBD 3, PSA 78.79, QED 0.48
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)cc(OC)c1O
InChIKey: AQFYCJCVOFNYLP-VMPITWQZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET phosphorylation (unknown origin) after 1 hr by Z'-LYTE kinase assay
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 344.36, ALogP 2.91, HBA 6, HBD 2, PSA 85.22, QED 0.59
Compound (SMILES): O=C([C@H](Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1F
InChIKey: YAADCCLDXBJNOI-XZOQPEGZSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C([C@@H](Nc1ccccc1F)c1ccc(C(F)(F)F)cc1)N1CCC[C@H]1c1ccccc1F
InChIKey: YAADCCLDXBJNOI-GOTSBHOMSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.45, ALogP 6.5, HBA 2, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): O=C(O)c1ccc(-c2ccc(C(Nc3ccccc3F)C(=O)N3CCC[C@H]3c3ccccc3F)cc2)cc1
InChIKey: XJXZQMRLKYIBCL-XLTVJXRZSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 512.56, ALogP 6.85, HBA 3, HBD 2, PSA 69.64, QED 0.28
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(-c2cncnc2)cc1)N1CCCC1c1ccccc1F
InChIKey: UBTNGNPZFOXKPY-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 470.52, ALogP 5.94, HBA 4, HBD 1, PSA 58.12, QED 0.38
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(-c2ccncc2)cc1)N1CCCC1c1ccccc1F
InChIKey: KDTOVNFSUWSVFN-UHFFFAOYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 469.54, ALogP 6.54, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): O=C(C(Nc1ccccc1F)c1ccc(-c2cccnc2)cc1)N1CCC[C@H]1c1ccccc1F
InChIKey: CBTUEXZUXPOZDH-MBMZGMDYSA-N
Target: Transient receptor potential M8 protein (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q1A7N1
Assay: Antagonist activity at dog TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced calcium influx incubated for 5 mins prior to icilin induction measured after 5 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 469.54, ALogP 6.54, HBA 3, HBD 1, PSA 45.23, QED 0.35
Compound (SMILES): NC(=O)c1sc2nccc(N3CCCCC3)c2c1N
InChIKey: YRZKCGCJNBZWMF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 276.37, ALogP 1.97, HBA 5, HBD 2, PSA 85.24, QED 0.88
Compound (SMILES): NC(=O)c1sc2nccc(N3CCCN(c4ccccc4)CC3)c2c1N
InChIKey: DEXAFBASLBZBIA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human HEK293 cells measured by NanoBRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.48, ALogP 2.69, HBA 6, HBD 2, PSA 88.48, QED 0.74
Compound (SMILES): CN(C)C(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: CYLDJPVEBVIXNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of human CDK11 by DiscoverX assay
Measurement: Kd = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 438.56, ALogP 2.4, HBA 7, HBD 2, PSA 108.79, QED 0.65
Compound (SMILES): CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
InChIKey: GDNUXPKGFGSPGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: Inhibition of human CDK11 by DiscoverX assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 452.58, ALogP 2.32, HBA 7, HBD 2, PSA 108.79, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)Oc2cccc3oc(=O)[nH]c23)cc1
InChIKey: FEYYQMYXKZTTLI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 269.26, ALogP 2.65, HBA 4, HBD 1, PSA 72.3, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)NCC(=O)Oc1cccc2oc(=O)[nH]c12
InChIKey: AXNFDEJBHGPYRB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 308.29, ALogP 1.55, HBA 6, HBD 2, PSA 110.63, QED 0.66
Compound (SMILES): CC(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIKey: AHAJJMZUFIFTDU-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 322.32, ALogP 1.94, HBA 6, HBD 2, PSA 110.63, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIKey: XRKISMIHCPSNKK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 398.42, ALogP 3.16, HBA 6, HBD 2, PSA 110.63, QED 0.5
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1cccc2oc(=O)[nH]c12
InChIKey: KDJLIPBBVQRRLY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 382.44, ALogP 2.67, HBA 7, HBD 2, PSA 110.63, QED 0.58
Compound (SMILES): CC(C)(C)OC(=O)N1CCCC1C(=O)Oc1cccc2oc(=O)[nH]c12
InChIKey: NIBOYHCCLFSDFO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH expressed in Escherichia coli assessed as inhibition of substrate PHOME hydrolysis to 6-methoxy-2-naphthaldehyde after 5 mins by fluorescence assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 348.36, ALogP 2.43, HBA 6, HBD 1, PSA 101.84, QED 0.66
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: TVQSEOBXKSIHNK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.91, ALogP 4.99, HBA 7, HBD 4, PSA 108.4, QED 0.35
Compound (SMILES): CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: QRXMEGUJRZKMEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 582, ALogP 5.04, HBA 8, HBD 3, PSA 122.31, QED 0.34
Compound (SMILES): COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: LOTDTZWETDFBTC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 478.96, ALogP 6.25, HBA 8, HBD 2, PSA 85.37, QED 0.33
Compound (SMILES): O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: QHUDPFOODLMGQO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal FLAG-tagged JNK1 (unknown origin) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-33P]ATP addition measured after 60 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508, ALogP 5.19, HBA 8, HBD 4, PSA 108.4, QED 0.27
Compound (SMILES): CS(=O)(=O)CCNC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)c(Cl)c2)NCC1
InChIKey: BDLBQHQWRICEGB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 570.1, ALogP 5.24, HBA 9, HBD 3, PSA 122.31, QED 0.26
Compound (SMILES): COC(=O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIKey: SVZZZOQIVCYFKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal DYKDDDD-tagged EGFR cytoplasmic domain (669 to 1210) expressed in baculovirus expression system incubated for 5 mins prior to [gamma-32P]ATP addition measured after 10 mins by scintillation counting analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.87, ALogP 6.06, HBA 7, HBD 2, PSA 85.37, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IOBDJZDMMNHNAM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of tumor-associated transmembrane human carbonic anhydrase-12 after 15 mins by Stopped-flow CO2 hydrase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 348.47, ALogP 2.88, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: NKVYMPGWVALANJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of tumor-associated transmembrane human carbonic anhydrase-12 after 15 mins by Stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.44, ALogP 2.49, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): [O-][n+]1nc2c(I)cnn2c2cc(NCc3cccnc3)ccc21
InChIKey: WDCRWMNKRWOGOP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha5beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.2, ALogP 2.13, HBA 6, HBD 1, PSA 82.05, QED 0.31
Compound (SMILES): Cc1cnn2c1n[n+]([O-])c1ccc(OCc3ccncc3)cc12
InChIKey: GSQMITXEUGIGFD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro15-1788 from recombinant GABA-A alpha1beta2gamma2 receptor benzodiazepine binding site (unknown origin) after 1 hr
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.31, ALogP 1.8, HBA 6, HBD 0, PSA 79.25, QED 0.43
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2CC(=O)CC[C@H]21
InChIKey: CSBZGWGFNNIKFV-SQWXZCMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.53, ALogP 5.48, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-MMSALSPUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CC1(C)Oc2cc(C34CC5CC(CC(C5)C3)C4)cc(O)c2[C@@H]2C[C@@H](C=O)CC[C@H]21
InChIKey: PFXQODKAWDAKED-PKAGYVRZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in HEK293 cell membrane by competitive binding assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 394.56, ALogP 5.73, HBA 3, HBD 1, PSA 46.53, QED 0.65