lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: GAZUMBXPTNFZDE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccccc4F)n3)cc2s1
InChIKey: POTXEIKHPXLNLL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 457.51, ALogP 3.68, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4cccc(F)c4)n3)cc2s1
InChIKey: RVCQQGFXZRUZEZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(F)cc4)n3)cc2s1
InChIKey: IIUAXNISMZXZFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 443.49, ALogP 3.65, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NS(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: RVCFUPFVNDAYNL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 439.52, ALogP 3.82, HBA 7, HBD 2, PSA 113.94, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(N(C)S(=O)(=O)c4ccc(C)cc4)n3)cc2s1
InChIKey: CJVXPWZJWZDNTG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 453.55, ALogP 3.85, HBA 7, HBD 1, PSA 105.15, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4)n3)cc2s1
InChIKey: HGJJNVJRVBALPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 378.48, ALogP 4.86, HBA 6, HBD 1, PSA 67.77, QED 0.51
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(SCc4ccccc4)n3)cc2s1
InChIKey: ZPONXRCXJFRAMU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 392.51, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Oc4ccccc4)n3)cc2s1
InChIKey: ZVYXSMKMXOPLQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 362.41, ALogP 4.5, HBA 6, HBD 1, PSA 77, QED 0.58
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(OCc4ccccc4)n3)cc2s1
InChIKey: QQMTULZCROIZSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 376.44, ALogP 4.29, HBA 6, HBD 1, PSA 77, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Nc4ccccc4)n3)cc2s1
InChIKey: BOTVABBSICMXAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.43, ALogP 4.46, HBA 6, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(NCc4ccccc4)n3)cc2s1
InChIKey: ZKBNFXQBWVGNHF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 375.46, ALogP 4.32, HBA 6, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Cc4ccccc4)n3)cc2s1
InChIKey: GAIUSUOTDDXAJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 605 nM (pChEMBL 6.21999979019165)
Descriptors: MW 360.44, ALogP 4.3, HBA 5, HBD 1, PSA 67.77, QED 0.59
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(CCc4ccccc4)n3)cc2s1
InChIKey: PAMUIBCERWXYGX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 374.47, ALogP 4.5, HBA 5, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4F)n3)cc2s1
InChIKey: PZOVIUOLJWBJSA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(F)c4)n3)cc2s1
InChIKey: NUONSZZBOOKGRC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(F)cc4)n3)cc2s1
InChIKey: CBCKWIXMMSSPCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 396.47, ALogP 5, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccccc4C)n3)cc2s1
InChIKey: RIUHYLUNWUOWSQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4cccc(C)c4)n3)cc2s1
InChIKey: VATFDJKEJIBASZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3ccnc(Sc4ccc(C)cc4)n3)cc2s1
InChIKey: MPHAVQZPYRQKGL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 392.51, ALogP 5.17, HBA 6, HBD 1, PSA 67.77, QED 0.49
Compound (SMILES): COc1ccccc1Sc1nccc(-c2ccc3nc(NC(C)=O)sc3c2)n1
InChIKey: IFFOQWGNQOQYNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1cccc(Sc2nccc(-c3ccc4nc(NC(C)=O)sc4c3)n2)c1
InChIKey: INBNTRBWUKHTMM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 408.51, ALogP 4.87, HBA 7, HBD 1, PSA 77, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: OOTIQBRFCRKTAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 454.53, ALogP 4.13, HBA 7, HBD 2, PSA 110.28, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cncc(-c3ccc4nc(NC(C)=O)sc4c3)n2)cc1
InChIKey: APXMTNJAMHGVDJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 455.52, ALogP 3.52, HBA 8, HBD 2, PSA 123.17, QED 0.46
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nc(NC(C)=O)sc4c3)c2)cc1
InChIKey: AJYCJBFSBQHKOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.55, ALogP 4.73, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C#N)cc1
InChIKey: XKSGMQQGAXYLFE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 479.54, ALogP 4, HBA 8, HBD 2, PSA 134.07, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2C)cc1
InChIKey: MKGZBKFXWSPUTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 468.56, ALogP 4.43, HBA 7, HBD 2, PSA 110.28, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nc(NC(C)=O)sc4c3)cnc2Cl)cc1
InChIKey: FJEZIFXPFQZBFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 488.98, ALogP 4.78, HBA 7, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4)c3)cc2s1
InChIKey: YBKJDNVXZBTIRO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 458.95, ALogP 4.77, HBA 6, HBD 2, PSA 101.05, QED 0.42
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4C(F)(F)F)c3)cc2s1
InChIKey: KPJPCGHPNIPOEU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): Cc1nc2ccccc2c2cc[nH]c12
InChIKey: ACXUHCGZGZYMGI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 182.23, ALogP 3.02, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): c1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1
InChIKey: PWTJJPSHOLKBPE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 258.32, ALogP 4.31, HBA 1, HBD 1, PSA 28.68, QED 0.57
Compound (SMILES): Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1
InChIKey: IBYIBTVYTZSSQN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 274.32, ALogP 4.01, HBA 2, HBD 2, PSA 48.91, QED 0.58
Compound (SMILES): c1ccc2c(c1)nc(-c1c[nH]c3ccccc13)c1[nH]ccc12
InChIKey: UQYYXZNJDIWWEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 283.33, ALogP 4.86, HBA 1, HBD 2, PSA 44.47, QED 0.45
Compound (SMILES): O=C(c1c[nH]c2ccccc12)c1nc2ccccc2c2cc[nH]c12
InChIKey: LLIFNBFVMVAQMZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 311.34, ALogP 4.43, HBA 2, HBD 2, PSA 61.54, QED 0.47
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1
InChIKey: KSGCNXAZROJSNW-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 337.4, ALogP 4.44, HBA 4, HBD 0, PSA 60.17, QED 0.55
Compound (SMILES): CCC(=O)Nc1ccc2oc(-c3ccc(Cl)cc3)nc2c1
InChIKey: CPMBLSFBUPSHGD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 300.75, ALogP 4.5, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)c3)cc2s1
InChIKey: LCGRAUSKPSGLOT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(F)(F)F)cc4)c3)cc2s1
InChIKey: AIYCRHJZMXDRDI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 526.95, ALogP 5.79, HBA 6, HBD 2, PSA 101.05, QED 0.32
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4Cl)c3)cc2s1
InChIKey: CNNMZNARDXPHPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(Cl)c4)c3)cc2s1
InChIKey: VXTMTTWBWRDTGW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(Cl)cc4)c3)cc2s1
InChIKey: DBVXEDIWOSVHPX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 493.4, ALogP 5.42, HBA 6, HBD 2, PSA 101.05, QED 0.36
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(C(C)(C)C)c4)c3)cc2s1
InChIKey: RGEBDUAFRMIURN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3)cc2s1
InChIKey: GPYZSWHMVWHHIR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 515.06, ALogP 6.07, HBA 6, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4ccccc4F)c3)cc2s1
InChIKey: AFILYMFIVVCTKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NS(=O)(=O)c4cccc(F)c4)c3)cc2s1
InChIKey: OYNVIRWWJGTUHL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha expressed in Sf9 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 476.94, ALogP 4.91, HBA 6, HBD 2, PSA 101.05, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(C(=O)OCC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: CMQQVVSHAASTRM-NRJGBIRPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 602.63, ALogP 2.16, HBA 12, HBD 0, PSA 157.8, QED 0.24
Compound (SMILES): COC(=O)C1=C(C(=O)OC)C2OC1C=C2[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1
InChIKey: ZKRCVUKXMGVTGN-PVVLJIKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 574.58, ALogP 1.38, HBA 12, HBD 0, PSA 157.8, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3c3ccccc34)C[C@]21C
InChIKey: KSRFIRGKIWPAQN-DPMGHXALSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.57, ALogP 3.79, HBA 8, HBD 0, PSA 105.2, QED 0.35
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C5OC(c6c5c5ccccc5c(=O)c5ccccc65)C43)C[C@]21C
InChIKey: RWHDALCENIBPKK-MCOKYAIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 704.77, ALogP 5.47, HBA 10, HBD 0, PSA 131.5, QED 0.2
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C3=CC4OC3C3C4C4OC3(C)c3c4c4ccccc4c(=O)c4ccccc34)C[C@]21C
InChIKey: KUDVXUBNZGTBHL-GEMOSIONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 718.8, ALogP 5.64, HBA 10, HBD 0, PSA 131.5, QED 0.19
Compound (SMILES): CCOC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OCC
InChIKey: YBRXYXZMDSIZKV-JUGOEGLNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 586.63, ALogP 3.76, HBA 11, HBD 0, PSA 148.57, QED 0.34
Compound (SMILES): COC(=O)c1ccc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)cc1C(=O)OC
InChIKey: JGLDRKQGSIVCSD-RYLIGVMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 558.58, ALogP 2.98, HBA 11, HBD 0, PSA 148.57, QED 0.39
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccc4ccccc4c3)C[C@]21C
InChIKey: LTVHITHSFQIDTL-ZZIVESEQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.57, ALogP 4.56, HBA 7, HBD 0, PSA 95.97, QED 0.46
Compound (SMILES): O=C(Cc1ccccc1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: FNAMKJFTCMWMKP-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 353.45, ALogP 3.75, HBA 5, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: KLVMIPGFTQDCHG-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 641.28, ALogP 4.83, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: KLVMIPGFTQDCHG-WJOKGBTCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 641.28, ALogP 4.83, HBA 6, HBD 1, PSA 82.19, QED 0.29
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c2ccccc2)c(C)c1C
InChIKey: XEPZFPHEEDVGBI-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 592.81, ALogP 4.31, HBA 6, HBD 1, PSA 82.19, QED 0.34
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: HCNMECLUINAZJI-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 606.83, ALogP 4.18, HBA 6, HBD 1, PSA 82.19, QED 0.31
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](CC2CCCCC2)C(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: RTLIFYHBQGTFTA-HKBQPEDESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 612.88, ALogP 4.9, HBA 6, HBD 1, PSA 82.19, QED 0.35
Compound (SMILES): COc1cc(C)c(S(=O)(=O)NCC(=O)N(CCCN2CCN(C)CC2)Cc2ccccc2)c(C)c1C
InChIKey: DXYGMJYWTLYBMU-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 516.71, ALogP 2.57, HBA 6, HBD 1, PSA 82.19, QED 0.49
Compound (SMILES): CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@@H](N)Cc2ccc(Cl)cc2)CC1
InChIKey: UEYLICFJAMXPJL-QHCPKHFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.01, ALogP 2.88, HBA 4, HBD 1, PSA 52.81, QED 0.67
Compound (SMILES): CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)c2ccccc2)CC1
InChIKey: CZMKFOMPEOIEET-LJAQVGFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.17, ALogP 3.9, HBA 5, HBD 1, PSA 72.96, QED 0.36
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)c(F)c1
InChIKey: MAZYNSFCRNJVOU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.065 nM (pChEMBL 10.1899995803833)
Descriptors: MW 604.64, ALogP 5.84, HBA 7, HBD 1, PSA 105.09, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(F)c2)cc1
InChIKey: GEYUIYMZIVIJHV-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): COc1cccc(-c2nc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cnc2-c2ccc(C)cc2)c1
InChIKey: XCEBJJVAMHFAGJ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 6.24, HBA 5, HBD 0, PSA 58.56, QED 0.28
Compound (SMILES): COc1cccc(-c2ncc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: ZKAUKODVIUTKCL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 2925 nM (pChEMBL 5.53000020980835)
Descriptors: MW 514.63, ALogP 6.24, HBA 5, HBD 0, PSA 58.56, QED 0.28
Compound (SMILES): COc1cccc(-c2cc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)cnc2-c2ccc(C)cc2)c1
InChIKey: KYRDUCOAFFKEFN-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.64, ALogP 6.85, HBA 4, HBD 0, PSA 45.67, QED 0.26
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: FRBYTNUSHYIWDT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 513.64, ALogP 6.85, HBA 4, HBD 0, PSA 45.67, QED 0.26
Compound (SMILES): COc1cccc(-c2cnc(C(=O)N3CCN(c4ccc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: UZNDCAIJGMPBMP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 514.63, ALogP 6.24, HBA 5, HBD 0, PSA 58.56, QED 0.28
Compound (SMILES): COc1ccccc1-c1cnc(C(=O)N2CCN(c3cnc4ccccc4c3)CC2)nc1-c1ccc(C)cc1
InChIKey: XWGPVFQBTWGONI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1cccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: YGQUILNHUIYMEE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): CCOc1cccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1
InChIKey: LZPIXONDRSEGMA-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 529.64, ALogP 6.03, HBA 6, HBD 0, PSA 71.45, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: CTIUAEQZYSTEQO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): CCOc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1
InChIKey: ANAJQFYWUVCQJM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 529.64, ALogP 6.03, HBA 6, HBD 0, PSA 71.45, QED 0.27
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(C)cc2)cc1OC
InChIKey: HRJNJKNVEWPGKP-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 545.64, ALogP 5.65, HBA 7, HBD 0, PSA 80.68, QED 0.27
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc(O)c(O)c2)cc1
InChIKey: OJFKZNKIUPBQDL-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 517.59, ALogP 5.04, HBA 7, HBD 2, PSA 102.68, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)ncc2-c2ccc3c(c2)OCCO3)cc1
InChIKey: CLJJMLRNWZVICC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 543.63, ALogP 5.4, HBA 7, HBD 0, PSA 80.68, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2)cc1
InChIKey: UJZAJTXQIOVNRF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 501.59, ALogP 5.33, HBA 6, HBD 0, PSA 71.45, QED 0.32
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2C)cc1
InChIKey: YTNKGNXEPXRJPM-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2cccc(C)c2)cc1
InChIKey: TWPLJGWFZZHPDT-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 515.62, ALogP 5.64, HBA 6, HBD 0, PSA 71.45, QED 0.3
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccccc2Cl)cc1
InChIKey: QJGQLRDRFFWEEH-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.04, ALogP 5.98, HBA 6, HBD 0, PSA 71.45, QED 0.28
Compound (SMILES): COc1ccc(-c2cnc(C(=O)N3CCN(c4cnc5ccccc5c4)CC3)nc2-c2ccc(F)cc2)cc1
InChIKey: KELQGFLXZIMADF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1 receptor expressed in CHO Flip cells assessed as increase of radio labeled inositol phosphate accumulation by Wallac microbeta analysis
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 519.58, ALogP 5.47, HBA 6, HBD 0, PSA 71.45, QED 0.31
Compound (SMILES): Cc1ccsc1C(=CCCN(C)C1CCCc2onc(O)c21)c1sccc1C
InChIKey: CUESOMOCKVRNIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.6, ALogP 5.95, HBA 6, HBD 1, PSA 49.5, QED 0.54
Compound (SMILES): Cl.O=C(O)CCc1ncc[nH]1
InChIKey: FNFOMFMVOHBKHO-UHFFFAOYSA-N
Target: GABA transporter 4 (SINGLE PROTEIN), Mus musculus
UniProt: P31650
Assay: Inhibition of mouse GAT3-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 140.14, ALogP 0.43, HBA 2, HBD 2, PSA 65.98, QED 0.64
Compound (SMILES): Cl.O=C(O)CCCc1c[nH]cn1
InChIKey: IHQVGAVYQISKSQ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 154.17, ALogP 0.82, HBA 2, HBD 2, PSA 65.98, QED 0.67
Compound (SMILES): O=C(O)CCCn1ccnc1
InChIKey: ZCWMZLARYIDEEZ-UHFFFAOYSA-N
Target: GABA transporter 3 (SINGLE PROTEIN), Mus musculus
UniProt: P31649
Assay: Inhibition of mouse GAT2-mediated [3H]GABA uptake expressed in human HEK cells
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 154.17, ALogP 0.75, HBA 3, HBD 1, PSA 55.12, QED 0.7
Compound (SMILES): CC(C)CCC(=O)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: QWPAQBJBWLSPSH-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 333.46, ALogP 3.94, HBA 5, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(CC1CC1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: JQYBLPMEQJNZKG-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 317.41, ALogP 3.3, HBA 5, HBD 0, PSA 59.23, QED 0.87
Compound (SMILES): O=C(CC1CCCC1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: LMLBJKHEALDLPO-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 345.47, ALogP 4.08, HBA 5, HBD 0, PSA 59.23, QED 0.84
Compound (SMILES): O=C(CC1CCCCC1)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: CTZIYDCKRRFLFJ-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 359.5, ALogP 4.47, HBA 5, HBD 0, PSA 59.23, QED 0.81
Compound (SMILES): O=C(CCC(F)(F)F)N1CCC(c2nc(-c3cccs3)no2)CC1
InChIKey: HWEFEZJVFIOBJA-UHFFFAOYSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.37, ALogP 3.85, HBA 5, HBD 0, PSA 59.23, QED 0.83
Compound (SMILES): O=C(CCC(F)(F)F)N1CC[C@@H](c2nc(-c3cccs3)no2)C1
InChIKey: RQBFWGXMSPJGPK-SECBINFHSA-N
Target: HTH-type transcriptional regulator EthR (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMC1
Assay: Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.35, ALogP 3.46, HBA 5, HBD 0, PSA 59.23, QED 0.85
Compound (SMILES): CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NS(=O)(=O)Cc2ccccc2)CC1
InChIKey: VOFSLZNLDJWDDV-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 583.2, ALogP 4.04, HBA 5, HBD 1, PSA 72.96, QED 0.33
Compound (SMILES): CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2ccccc2)CC1
InChIKey: PKYXBBFBKAWMEC-LJAQVGFWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 533.12, ALogP 4.35, HBA 4, HBD 1, PSA 55.89, QED 0.4
Compound (SMILES): CN1CCN(CCCN(Cc2ccccc2)C(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccccc2)CC1
InChIKey: ONIJYHFPJCZMOI-PMERELPUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 547.14, ALogP 4.28, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCCN2CCN(C)CC2)c(C)c1C
InChIKey: UJNSLNJBUGNTIQ-DEOSSOPVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 551.15, ALogP 2.92, HBA 6, HBD 2, PSA 90.98, QED 0.42
Compound (SMILES): CCN(CCCN1CCN(C)CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIKey: PHARLRFXLAGEPK-SANMLTNESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 579.21, ALogP 3.65, HBA 6, HBD 1, PSA 82.19, QED 0.41
Compound (SMILES): CCCN(CCCN1CCN(C)CC1)C(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIKey: NOQTVEQQFDZAGW-MHZLTWQESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 593.23, ALogP 4.04, HBA 6, HBD 1, PSA 82.19, QED 0.38
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N(CCCN2CCN(C)CC2)C(C)C)c(C)c1C
InChIKey: KEVVIQHZTRFNHL-MHZLTWQESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 593.23, ALogP 4.04, HBA 6, HBD 1, PSA 82.19, QED 0.4
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)c1c(C)cc(OC)c(C)c1C
InChIKey: BOOJTNOOPUYIQF-KRWDZBQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 424.95, ALogP 2.91, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCc2ccccc2)c(C)c1C
InChIKey: KPOOBBWSUGUSOR-QHCPKHFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 501.05, ALogP 4.48, HBA 4, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN2CCN(C)CC2)c(C)c1C
InChIKey: XCXWHGKZDDCOMC-QHCPKHFHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 537.13, ALogP 2.53, HBA 6, HBD 2, PSA 90.98, QED 0.48
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NCCN(C)C)c(C)c1C
InChIKey: FEOPGIYQCTWVPH-FQEVSTJZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 482.05, ALogP 2.84, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(C)CC2)c(C)c1C
InChIKey: MDGHQKIZZHQWIR-NRFANRHFSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 494.06, ALogP 2.94, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC2CCN(C)CC2)c(C)c1C
InChIKey: BHFAKTJSTIEQNS-QFIPXVFZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 508.08, ALogP 3.37, HBA 5, HBD 2, PSA 87.74, QED 0.57
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3C)c(C)c1C
InChIKey: ABECTNWXRXHWDP-KIHHCIJBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 534.12, ALogP 3.9, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]2C[C@H]3CC[C@@H](C2)N3C)c(C)c1C
InChIKey: ABECTNWXRXHWDP-XQUALCHDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 534.12, ALogP 3.9, HBA 5, HBD 2, PSA 87.74, QED 0.54
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1)C2
InChIKey: WYLPBGBKQSYZQQ-JQZSVLPHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 439.99, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccccc1Cl)C2
InChIKey: FJNNGCYCDZKMIU-SUIYAGFRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 474.43, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1)C2
InChIKey: SFTBBIZBACJTGE-JQZSVLPHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 474.43, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1)C2
InChIKey: VABBLJRSRLVEEW-JQZSVLPHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 474.43, ALogP 4, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@@H](NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)Cc1cccc(Cl)c1Cl)C2
InChIKey: AMWCDWBVQYDHNU-GUERRHKQSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1A receptor expressed in CHO cells
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 508.88, ALogP 4.66, HBA 3, HBD 2, PSA 61.44, QED 0.57