lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1cc(N2CC3CC2CN3)ccn1
InChIKey: KNNOZXNWPUIBSA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 175.24, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.68
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)CC1
InChIKey: ZEJDSUGZNLJRPP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 600.78, ALogP 5.92, HBA 6, HBD 1, PSA 93.52, QED 0.4
Compound (SMILES): CN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: XJLJVFDYHOFEDC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.288 nM (pChEMBL 8.890000343322754)
Descriptors: MW 223.71, ALogP 1.63, HBA 3, HBD 0, PSA 19.37, QED 0.68
Compound (SMILES): CN1c2ccc(N3CCOCC3)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DSAIQLIDGWVPPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.68, ALogP 6.82, HBA 5, HBD 1, PSA 65.37, QED 0.41
Compound (SMILES): CCN1CC2CC1CN2c1ccc(Cl)nc1
InChIKey: CRVWNRYOWGWTTK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 237.73, ALogP 2.02, HBA 3, HBD 0, PSA 19.37, QED 0.73
Compound (SMILES): CN1CCN(c2ccc3c(c2)N=C(c2ccc(C(=O)O)cc2)c2cc4c(cc2N3C)C(C)(C)CCC4(C)C)CC1
InChIKey: OMEDTFHXBJMGOD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 536.72, ALogP 6.74, HBA 5, HBD 1, PSA 59.38, QED 0.4
Compound (SMILES): C[N+]1(C)CC2CC1CN2c1ccc(Cl)nc1.[I-]
InChIKey: JHKPZMSWESDJJO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 238.74, ALogP 1.77, HBA 2, HBD 0, PSA 16.13, QED 0.55
Compound (SMILES): CC(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: BFEDBWXRCZZONQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.61, ALogP 7.19, HBA 4, HBD 1, PSA 69.97, QED 0.4
Compound (SMILES): CCN1c2ccc(C(C)=O)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: PXMJCQZBLZDXOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 494.64, ALogP 7.58, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)(=O)c4c(C)nn(C)c4Cl)cc3)nc21
InChIKey: MTTQDSZMHKSAMH-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 614.1, ALogP 3.96, HBA 9, HBD 2, PSA 136.67, QED 0.24
Compound (SMILES): Cc1nn(C)c(Cl)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: VYVWILALNQMBKS-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 612.09, ALogP 3.57, HBA 9, HBD 2, PSA 136.67, QED 0.26
Compound (SMILES): Fc1ccc(N2CC3CC2CN3)cn1
InChIKey: ONPXTLLWQNBLPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02818 nM (pChEMBL 10.550000190734863)
Descriptors: MW 193.22, ALogP 0.77, HBA 3, HBD 1, PSA 28.16, QED 0.67
Compound (SMILES): Cc1nc(N)sc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: IFCLYKYOVNGIHB-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 595.68, ALogP 3.22, HBA 10, HBD 3, PSA 157.76, QED 0.24
Compound (SMILES): Cc1ccc(N2CC3CC2CN3)cn1
InChIKey: MDWOWXOFKFFTAB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 189.26, ALogP 0.94, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: IVBLVHSUXQCZKG-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 578.63, ALogP 3.48, HBA 9, HBD 2, PSA 144.88, QED 0.27
Compound (SMILES): COc1ccc(N2CC3CC2CN3)cn1
InChIKey: HNRIHCBMMRMJDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cn1
InChIKey: PJZJKCSPIJZHHP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 220.23, ALogP 0.54, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): CC(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)cc1F)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: IVULCMPTMXWZEU-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 498.6, ALogP 7.33, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): Nc1ccc(N2CC3CC2CN3)cn1
InChIKey: QASONRSLKVKRRW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 190.25, ALogP 0.21, HBA 4, HBD 2, PSA 54.18, QED 0.66
Compound (SMILES): N#Cc1cncc(N2CC3CC2CN3)c1
InChIKey: CJRLDFQDWXLGLH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.02692 nM (pChEMBL 10.569999694824219)
Descriptors: MW 200.25, ALogP 0.5, HBA 4, HBD 1, PSA 51.95, QED 0.72
Compound (SMILES): CC(=O)c1ccc2c(c1)N=C(c1ccc(C(=O)O)c(F)c1)c1cc3c(cc1N2C)C(C)(C)CCC3(C)C
InChIKey: NSJANOUQTMYXKY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 498.6, ALogP 7.33, HBA 4, HBD 1, PSA 69.97, QED 0.38
Compound (SMILES): Cc1nc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1C
InChIKey: RHYAQUDCCTUZNF-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 577.64, ALogP 2.92, HBA 9, HBD 2, PSA 136.67, QED 0.28
Compound (SMILES): Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CC2CC2)cc1
InChIKey: FOWJIKMBXHGMKS-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 577.64, ALogP 2.92, HBA 9, HBD 2, PSA 136.67, QED 0.28
Compound (SMILES): CCN1c2ccc(C(C)=O)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DRLADIVXUVDIQQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.63, ALogP 7.72, HBA 4, HBD 1, PSA 69.97, QED 0.36
Compound (SMILES): Cn1cc(S(=O)(=O)Nc2ccc(Cc3nc4c([nH]3)c(=O)n(Cc3ccccc3F)c(=O)n4CC3CC3)cc2)cn1
InChIKey: VCKLIWXLPHUGCX-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07379
Assay: Inhibition of cPEPCK in rat H4IIE cells assessed as effect on glucose production
Measurement: EC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 563.62, ALogP 2.61, HBA 9, HBD 2, PSA 136.67, QED 0.28
Compound (SMILES): NCc1cncc(N2CC3CC2CN3)c1
InChIKey: XVNHHYYONOJITJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 204.28, ALogP 0.09, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: TXTLKECAXTYXJV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 463.58, ALogP 6.86, HBA 4, HBD 1, PSA 76.69, QED 0.45
Compound (SMILES): Oc1cncc(N2CC3CC2CN3)c1
InChIKey: FQXZEMJVGYXBEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.03548 nM (pChEMBL 10.449999809265137)
Descriptors: MW 191.23, ALogP 0.34, HBA 4, HBD 2, PSA 48.39, QED 0.67
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: AEPKPMSGHMLCAO-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.61, ALogP 7.25, HBA 4, HBD 1, PSA 76.69, QED 0.43
Compound (SMILES): CCCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: DOUPFIXICDHJBH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 491.64, ALogP 7.64, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): CN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZPTIDFIDKRDHIP-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.57, ALogP 6.99, HBA 4, HBD 1, PSA 76.69, QED 0.43
Compound (SMILES): C=CCc1ccc2c(c1)OCO2
InChIKey: ZMQAAUBTXCXRIC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 162.19, ALogP 2.14, HBA 2, HBD 0, PSA 18.46, QED 0.62
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)cc2F)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: FHGDUTQCJGHDMD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.6, ALogP 7.39, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccnc4)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F
InChIKey: YHOIVHSSQFCUQM-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 560.61, ALogP 3.27, HBA 8, HBD 2, PSA 131.74, QED 0.28
Compound (SMILES): CCN1c2ccc(C#N)cc2N=C(c2ccc(C(=O)O)c(F)c2)c2cc3c(cc21)C(C)(C)CCC3(C)C
InChIKey: ZUIQDOUMMXDZTF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Inhibition of LG-100268-induced RXRalpha transactivation
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 495.6, ALogP 7.39, HBA 4, HBD 1, PSA 76.69, QED 0.41
Compound (SMILES): O=c1c2[nH]c(Cc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)nc2n(CC2CC2)c(=O)n1Cc1ccccc1F
InChIKey: CWFVSQWFCKBNHT-UHFFFAOYSA-N
Target: Phosphoenolpyruvate carboxykinase, cytosolic [GTP] (SINGLE PROTEIN), Homo sapiens
UniProt: P35558
Assay: Inhibition of human cPEPCK
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 610.67, ALogP 4.42, HBA 8, HBD 2, PSA 131.74, QED 0.25
Compound (SMILES): Oc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: ATZCFKPMQXDUNL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1738 nM (pChEMBL 9.760000228881836)
Descriptors: MW 225.68, ALogP 0.99, HBA 4, HBD 2, PSA 48.39, QED 0.7
Compound (SMILES): COc1cncc(N2CC3CC2CN3)c1
InChIKey: WTIVOXCWVQKFER-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 205.26, ALogP 0.64, HBA 4, HBD 1, PSA 37.39, QED 0.77
Compound (SMILES): Cc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: FRVGBUBUZLXEJI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.01349 nM (pChEMBL 10.869999885559082)
Descriptors: MW 223.71, ALogP 1.59, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): FC(F)(F)c1cncc(N2CC3CC2CN3)c1
InChIKey: KGIHHNJKLRJBDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 243.23, ALogP 1.65, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): Clc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: BOSZMFMAQZTFGS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.0182 nM (pChEMBL 10.739999771118164)
Descriptors: MW 244.12, ALogP 1.94, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): COc1cc(N2CC3CC2CN3)cnc1Cl
InChIKey: XTBFEBHZTXDLNN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 239.71, ALogP 1.29, HBA 4, HBD 1, PSA 37.39, QED 0.79
Compound (SMILES): NC(=O)c1cncc(N2CC3CC2CN3)c1
InChIKey: IYNBYHMSSSABOB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 218.26, ALogP -0.27, HBA 4, HBD 2, PSA 71.25, QED 0.72
Compound (SMILES): c1cnnc(N2CC3CC2CN3)c1
InChIKey: LINMRUIKENUABZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Cc1cc(N2CC3CC2CN3)nnc1Cl
InChIKey: LPMRSAKXONQJPJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 224.69, ALogP 0.99, HBA 4, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): Clc1nnc(N2CC3CC2CN3)c2ccccc12
InChIKey: BYYIXAPRYVEOEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 260.73, ALogP 1.83, HBA 4, HBD 1, PSA 41.05, QED 0.85
Compound (SMILES): c1ncc(N2CC3CC2CN3)cn1
InChIKey: XWJMSESMIIBXEB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 176.22, ALogP 0.03, HBA 4, HBD 1, PSA 41.05, QED 0.66
Compound (SMILES): Clc1cc(N2CC3CC2CN3)ncn1
InChIKey: BIWZTDZVOSCHFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.69
Compound (SMILES): c1ccc(N2CC3CC2CN3)cc1
InChIKey: GWYXZPLBADDTQS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 174.25, ALogP 1.24, HBA 2, HBD 1, PSA 15.27, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(N2CC3CC2CN3)cc1
InChIKey: OSOOEVXAUKIPDZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): O=[N+]([O-])c1cccc(N2CC3CC2CN3)c1
InChIKey: FMRLQZCAHQMEJP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.24, ALogP 1.15, HBA 4, HBD 1, PSA 58.41, QED 0.6
Compound (SMILES): CN(C)c1nc(N(C)C)nc(N(C)C)n1
InChIKey: UUVWYPNAQBNQJQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 210.28, ALogP 0.07, HBA 6, HBD 0, PSA 48.39, QED 0.7
Compound (SMILES): Fc1cccc(N2CC3CC2CN3)c1
InChIKey: NLGZBEQXRSLWNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 192.24, ALogP 1.38, HBA 2, HBD 1, PSA 15.27, QED 0.72
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)cc1
InChIKey: XAUFGRBPRFQPRU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 22.39 nM (pChEMBL 7.650000095367432)
Descriptors: MW 208.69, ALogP 1.89, HBA 2, HBD 1, PSA 15.27, QED 0.76
Compound (SMILES): Cc1cc(N2CC3CC2CN3)sn1
InChIKey: QEPHWJVYVCFEQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 195.29, ALogP 1, HBA 4, HBD 1, PSA 28.16, QED 0.72
Compound (SMILES): Cc1nsc(N2CC3CC2CN3)n1
InChIKey: BUGAQDNJGPRVSP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 196.28, ALogP 0.4, HBA 5, HBD 1, PSA 41.05, QED 0.71
Compound (SMILES): c1csc(N2CC3CC2CN3)n1
InChIKey: FSUYCRFNVMAERN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 181.26, ALogP 0.69, HBA 4, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): c1ccc2ncc(N3CC4CC3CN4)cc2c1
InChIKey: VMNQBOWUPKNWAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.29, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1ccc2nc(N3CC4CC3CN4)ccc2c1
InChIKey: RZMWGSCJGCKAGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 225.3, ALogP 1.79, HBA 3, HBD 1, PSA 28.16, QED 0.8
Compound (SMILES): c1cnc2c(N3CC4CC3CN4)csc2c1
InChIKey: RWPWDGJFOXXHLE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cnc2cc(N3CC4CC3CN4)sc2c1
InChIKey: FBYRFQIOGQWIOF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 231.32, ALogP 1.85, HBA 4, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): c1cncc(CN2CC3CC2CN3)c1
InChIKey: PFYCHDZKRMJBFY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 189.26, ALogP 0.63, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): O=S(=O)(c1cnc(Cl)c(Br)c1)N1CC2CC1CN2
InChIKey: YADBMMVIAFANRK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 352.64, ALogP 1.23, HBA 4, HBD 1, PSA 62.3, QED 0.81
Compound (SMILES): O=C(c1ccc(Cl)nc1)N1CC2CC1CN2
InChIKey: QRXLENOESNQKNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 237.69, ALogP 0.92, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C1C2CC(CN2)N1c1ccc(Cl)nc1
InChIKey: TVCNOQBUBFLZMX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.66, ALogP 0.81, HBA 3, HBD 1, PSA 45.23, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccccc1
InChIKey: RZXMQAUOJUDTRO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 349.39, ALogP 1.98, HBA 8, HBD 1, PSA 104.28, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2cccs2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: ZRIJPAGIEYUEPM-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 367.38, ALogP 2.12, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: GASCXMZEQJQACK-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.42, ALogP 1.99, HBA 9, HBD 1, PSA 113.51, QED 0.67
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3cccs3)cc2N)cc1
InChIKey: NNWCFVBOMNJREB-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.42, ALogP 2.29, HBA 8, HBD 1, PSA 104.28, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1
InChIKey: RBMBACCNCLXNAF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50  16058.27 nM (pChEMBL 4.794000148773193)
Descriptors: MW 347.35, ALogP 1.82, HBA 8, HBD 1, PSA 117.42, QED 0.72
Compound (SMILES): Nc1cc(OC(=O)c2ccco2)nn1S(=O)(=O)c1ccc(F)cc1
InChIKey: YHILZMQMDKTBFN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 351.32, ALogP 1.65, HBA 8, HBD 1, PSA 117.42, QED 0.71
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCO[C@H]4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)C5[C@@H]([C@H](C)CCC(=O)O)CC[C@]54C)cc3)C[C@@]21C
InChIKey: YZDVKBLRMSLAGK-YYNREXOASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: RBSHFBJYTBVNAZ-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccc(C(=O)O)cc4)c4ccc(Br)cc4)cc3)C[C@@]21C
InChIKey: HDSCFVIRPIBCNU-GZKQBEFDSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 761.76, ALogP 8.47, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(C(=O)NCC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: DGSMGRSHJNRNSU-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 606.76, ALogP 5.79, HBA 5, HBD 3, PSA 106.94, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4ccc(CC(=O)O)cc4)cc3)C[C@@]21C
InChIKey: JESZFLHUIVYREB-MYOLODFCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 563.74, ALogP 6.6, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCCC(=O)O)cc3)C[C@@]21C
InChIKey: NDXNOIHKHGGHMI-IUBAKRFESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 515.69, ALogP 6.03, HBA 4, HBD 2, PSA 77.84, QED 0.34
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: SBGTVCVPMUXGLB-JSUOZBLFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 592.74, ALogP 6.11, HBA 5, HBD 3, PSA 106.94, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)Cc4cccc(C(=O)O)c4)cc3)C[C@@]21C
InChIKey: VXTRUBOAMHLJIR-ONBGVYQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.71, ALogP 6.68, HBA 4, HBD 2, PSA 77.84, QED 0.41
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)Nc4nc(CC(=O)O)cs4)cc3)C[C@@]21C
InChIKey: UDHISUQCHJCRAL-FOTGZYITSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 613.78, ALogP 5.5, HBA 7, HBD 3, PSA 119.83, QED 0.35
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(C)c4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: BHQLUEBWHNMTKD-MYYQLPNJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 606.76, ALogP 6.14, HBA 5, HBD 2, PSA 98.15, QED 0.38
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CC(=O)N(Cc4ccccc4)Cc4ccc(C(=O)O)cc4)cc3)C[C@@]21C
InChIKey: NAWHWXPRQBZEKC-ZHDLQPECSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of radiolabeled Dexamethasone from human GR
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 696.89, ALogP 7.7, HBA 5, HBD 2, PSA 98.15, QED 0.22
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: NNRFRJQMBSBXGO-CIUDSAMLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced human platelet aggregation
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 433.42, ALogP -4.79, HBA 8, HBD 10, PSA 270.05, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
InChIKey: MDNRBNZIOBQHHK-KWBADKCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of human platelet aggregation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP -3.12, HBA 7, HBD 9, PSA 249.82, QED 0.07
Compound (SMILES): CCCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: YTFVMUTWNFDKIY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 287.32, ALogP 3.1, HBA 5, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): CCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: KGTHZRWUXSJEFK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 259.26, ALogP 2.32, HBA 5, HBD 2, PSA 84.34, QED 0.86
Compound (SMILES): CCCOc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: NZLCVQSIEXQTHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition at human JNK1 at 1uM
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.29, ALogP 2.71, HBA 5, HBD 2, PSA 84.34, QED 0.84
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cncc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HJKVSLYDZAVULX-BXKMTCNYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 284.7 nM (pChEMBL 6.550000190734863)
Descriptors: MW 515.96, ALogP 6.31, HBA 4, HBD 1, PSA 75.01, QED 0.38
Compound (SMILES): C[C@H](NS(C)(=O)=O)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: AGGRDHRJDWHWOX-SCLBCKFNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 362.88, ALogP 3.48, HBA 3, HBD 1, PSA 69.96, QED 0.85
Compound (SMILES): C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(C)(=O)=O
InChIKey: FSAROWUSNSOSHA-IFXJQAMLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 376.91, ALogP 3.82, HBA 3, HBD 0, PSA 61.17, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: ZUPQJCNEYFLCDR-HRAATJIYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 404.96, ALogP 4.65, HBA 3, HBD 1, PSA 69.96, QED 0.66
Compound (SMILES): C[C@H](NS(=O)(=O)C(C)(C)C)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: YHSVWWIRWSQOCO-MGPUTAFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 404.96, ALogP 4.64, HBA 3, HBD 1, PSA 69.96, QED 0.76
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: LKLKWIZXWSNWAQ-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 381.48, ALogP 2.28, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): CN(C(=O)CC(=O)NCc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: KSAJTKITKDZSQD-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 395.5, ALogP 1.96, HBA 4, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(NS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: VBBPAGAXRSVWOW-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 474.58, ALogP 1.65, HBA 6, HBD 3, PSA 119.05, QED 0.48
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: WREOHEGCYKJUFI-GAJHUEQPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 424.95, ALogP 4.9, HBA 3, HBD 1, PSA 69.96, QED 0.59
Compound (SMILES): CN(C(=O)CC(=O)Nc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: DAZHRURPDJGCFS-FCHUYYIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 488.61, ALogP 1.33, HBA 6, HBD 3, PSA 119.05, QED 0.43
Compound (SMILES): CN(C(=O)CCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: ZSGJCOIDJPQFND-LEWJYISDSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 395.5, ALogP 2.67, HBA 4, HBD 2, PSA 72.88, QED 0.72
Compound (SMILES): CN(C(=O)NCC(=O)Nc1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: WSFQCNYXQWFYJC-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.49, ALogP 2.07, HBA 4, HBD 3, PSA 84.91, QED 0.67
Compound (SMILES): CN(C(=O)CC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OTVDTTAKAMCEFZ-JKSUJKDBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.49, ALogP 1.74, HBA 6, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): CN(C(=O)CCC(=O)Nc1nccs1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: USGVMHCKEFUUML-DLBZAZTESA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.52, ALogP 2.13, HBA 6, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): CN(C(=O)CC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: QRMWODNOOLVFGC-RBUKOAKNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 1.68, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): CN(C(=O)CCC(=O)Nc1cccnc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIKey: OAZNVARZWJKVRZ-VQTJNVASSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 2.07, HBA 5, HBD 2, PSA 85.77, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: KUASQOVMKYHRQP-HRAATJIYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 668.2 nM (pChEMBL 6.170000076293945)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CSCHTCLXDGSFOR-QMHKHESXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 807.7 nM (pChEMBL 6.090000152587891)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: RUTVSQSSHDMKCW-QMHKHESXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 454.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.4, ALogP 5.56, HBA 3, HBD 1, PSA 69.96, QED 0.5
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(Cl)c1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: QFWQTAKOHPUNGY-MGPUTAFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 201.7 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: GDCVFBMYGYPFIY-YCRPNKLZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 300.8 nM (pChEMBL 6.519999980926514)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: GJYFBGWPXHVUAZ-YCRPNKLZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 498.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1c(Cl)cccc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VUPQOVCMLDKRTO-MGPUTAFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 283.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: DGLGSOVFFXQQCA-NPMXOYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 997.8 nM (pChEMBL 6)
Descriptors: MW 493.84, ALogP 6.21, HBA 3, HBD 1, PSA 69.96, QED 0.43
Compound (SMILES): C[C@@H]([C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1)N(C)S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VVSXNDPXUSHSID-UPCLLVRISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 507.87, ALogP 6.55, HBA 3, HBD 0, PSA 61.17, QED 0.36
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VWNILVMVTRRZKJ-IFXJQAMLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 622 nM (pChEMBL 6.210000038146973)
Descriptors: MW 528.29, ALogP 6.87, HBA 3, HBD 1, PSA 69.96, QED 0.34
Compound (SMILES): O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FYDYMDYJVCYTSA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as effect on intracellular calcium influx
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.49, ALogP 2, HBA 5, HBD 1, PSA 82.61, QED 0.67
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: JFRLXWSNATVVAA-NPMXOYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1755 nM (pChEMBL 5.760000228881836)
Descriptors: MW 560.95, ALogP 6.94, HBA 3, HBD 1, PSA 69.96, QED 0.32
Compound (SMILES): C[C@H](NS(=O)(=O)c1cc(F)cc(F)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: VKQZPKBBQIUEAU-NPMXOYFQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1079 nM (pChEMBL 5.96999979019165)
Descriptors: MW 460.93, ALogP 5.18, HBA 3, HBD 1, PSA 69.96, QED 0.53
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: HLFVJPGLRLFWJQ-KCWXNJEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 394.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.05, ALogP 6.57, HBA 3, HBD 1, PSA 69.96, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: LRNWPKUMWXTQRX-KCWXNJEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 501.05, ALogP 6.57, HBA 3, HBD 1, PSA 69.96, QED 0.3
Compound (SMILES): C[C@H](NS(=O)(=O)c1cccc2ccccc12)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: CMZSISNWAUQXBO-AFMDSPMNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 475.01, ALogP 6.06, HBA 3, HBD 1, PSA 69.96, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: DZKNASAQOCKUCJ-UZTOHYMASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 = 1092 nM (pChEMBL 5.960000038146973)
Descriptors: MW 475.01, ALogP 6.06, HBA 3, HBD 1, PSA 69.96, QED 0.35
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: JVWCWIHXINYHOA-MHECFPHRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in CHO cells
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 438.98, ALogP 5.05, HBA 3, HBD 1, PSA 69.96, QED 0.53