lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: GQWPDLSVCAIXST-WSMVQKIJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.6, ALogP 5.47, HBA 3, HBD 2, PSA 43.7, QED 0.67
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: FZOPTRUFUOFHSM-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 338.52, ALogP 5.9, HBA 1, HBD 0, PSA 13.14, QED 0.63
Compound (SMILES): CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: STECJAGHUSJQJN-FWXGHANASA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 was determined in calf brain membrane
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: ANRBPZIHUJJUFY-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.51, ALogP 6.76, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccc(I)cc2)cc13
InChIKey: PNKGWKXKIPIROR-BGWNEDDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 501.41, ALogP 5.62, HBA 2, HBD 2, PSA 44.37, QED 0.52
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: NPYVOXBQYYFMIU-VXQMPNGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 541.48, ALogP 6.4, HBA 2, HBD 2, PSA 44.37, QED 0.44
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: CHXGLJOIUDBPTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 333.43, ALogP 4.33, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): CCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FMPXAWVIKDQKEF-PWQGVFBWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 467.74, ALogP 7.42, HBA 3, HBD 2, PSA 43.7, QED 0.33
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): O=C(Nc1ccc(I)cc1)Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JNWVOPIDONHTEO-DKRHUIDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 555.5, ALogP 6.79, HBA 2, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): OCCCCCCCCCCC(O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HHNCJVQHWLEDNL-XZFDLDDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 497.76, ALogP 6.79, HBA 4, HBD 3, PSA 63.93, QED 0.26
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-ZOLWKPHLSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): c1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: JXXVPNRGUCGAEU-WYMJOSIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 386.58, ALogP 6.29, HBA 2, HBD 1, PSA 15.27, QED 0.66
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CO)c(O)cc13
InChIKey: BPBSRBFSNMZXSP-YXJHDRRASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.4, ALogP 2.57, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UGKGYDQZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CHHRPKMGZRRHBF-KJYTXNCISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): COc1ccc(CN(Cc2ccc(OC)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JOAAHOIEFIBOCR-DFOKCWARSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 536.76, ALogP 7.38, HBA 4, HBD 0, PSA 24.94, QED 0.28
Compound (SMILES): OCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLYORQXPCWUWNO-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 3.74, HBA 3, HBD 2, PSA 43.7, QED 0.88
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(CNCc2ccccc2)c(O)cc13
InChIKey: BGGKLNVUQJUZIE-QQKQFIJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 376.54, ALogP 4.37, HBA 3, HBD 2, PSA 35.5, QED 0.83
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QMJQHTTXRJIVJD-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1233 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.87, ALogP 5.38, HBA 5, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13
InChIKey: YGDGBZQTGCWFHN-BGWNEDDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 502.4, ALogP 5.59, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc2c(cc13)OCN(Cc1ccccc1)C2
InChIKey: HVKOBAHQAQCNNS-GGBSJPMNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.56, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: UMKNDEDREMEMFE-BBYGMBFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 354.49, ALogP 4.06, HBA 4, HBD 2, PSA 56.06, QED 0.49
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-DENIHFKCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCC[C@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-SIKLNZKXSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): Ic1ccc(CN(Cc2ccc(I)cc2)c2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: KDCJWNPHQQJZSG-RRKBCBNCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 742.53, ALogP 8.96, HBA 2, HBD 0, PSA 6.48, QED 0.22
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CC1)CC3
InChIKey: XLBQUYHGILHFJF-VXQMPNGUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 542.46, ALogP 6.37, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): O=C(Nc1ccc(I)cc1)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: WEVXIPWDOXZIKE-DKRHUIDYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 556.49, ALogP 6.76, HBA 3, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): c1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: CDLAPAAACNSKLQ-WYMJOSIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 386.58, ALogP 5.77, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(NC(=O)Nc2ccccc2)cc13
InChIKey: CVZRQQXQPKBKNJ-BGWNEDDSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.52, ALogP 5.02, HBA 2, HBD 2, PSA 44.37, QED 0.77
Compound (SMILES): NCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BVZDPPQQURIBAR-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.51, ALogP 3.71, HBA 3, HBD 2, PSA 49.49, QED 0.88
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1
InChIKey: GTXZQPRWWKNJQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 317.43, ALogP 5.23, HBA 2, HBD 0, PSA 16.38, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)C2CCCCC2)o1
InChIKey: WHZBQLWHOPDIPC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 323.48, ALogP 5.76, HBA 2, HBD 0, PSA 16.38, QED 0.71
Compound (SMILES): C[N+]1(C)CCC[C@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-WCRWPNQISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: GYFKBVBCLVBDJM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.48, ALogP 5.88, HBA 5, HBD 2, PSA 102.09, QED 0.31
Compound (SMILES): Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: RYCUVZMYBSSMAE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 808 nM (pChEMBL 6.090000152587891)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): Ic1ccc(CNc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: JVNZGKUQEQMIMB-WYMJOSIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 512.48, ALogP 6.37, HBA 2, HBD 1, PSA 15.27, QED 0.47
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-KFWGXXPESA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): COc1ccc(Nc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CC2)CC4)cc1
InChIKey: PPVICXFDCXSVFQ-WYMJOSIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 402.58, ALogP 5.91, HBA 3, HBD 1, PSA 24.5, QED 0.67
Compound (SMILES): CCCNCc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: XCNXSKUANFFFIK-QQKQFIJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.59, ALogP 4.75, HBA 3, HBD 2, PSA 35.5, QED 0.7
Compound (SMILES): Oc1cc2c(cc1CNCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: JFWLIVYAAPGDQO-PRSLZFPOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 735.11, ALogP 8.47, HBA 6, HBD 4, PSA 71, QED 0.15
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: RCNZFMKUXIDYPD-UBHOSDFBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 763.17, ALogP 9.25, HBA 6, HBD 4, PSA 71, QED 0.14
Compound (SMILES): Oc1cc2c(cc1CNCCCCCCCCNCc1cc3c(cc1O)[C@@]14CCCC[C@H]1[C@@H](C3)N(CC1CCC1)CC4)C[C@@H]1[C@@H]3CCCC[C@]23CCN1CC1CCC1
InChIKey: VUWAZZFVFHGBNI-SPKNWQAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 791.22, ALogP 10.03, HBA 6, HBD 4, PSA 71, QED 0.12
Compound (SMILES): CCN(CCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: DXDXYVBOUAWOII-SPKNWQAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 791.22, ALogP 9.94, HBA 6, HBD 2, PSA 53.42, QED 0.18
Compound (SMILES): CCN(CCCCCCN(CC)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Cc1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: RLDRTROZMJATIA-NTASORKHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 819.28, ALogP 10.72, HBA 6, HBD 2, PSA 53.42, QED 0.16
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Nc3ncnc4ccc(N)cc34)c2)cc1
InChIKey: NTLVXUKPLVSAJT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl))bis(ethane-2,1-diyl))bis(2-(3-(3-tert-butyl-5-(3-naphthalen-1-ylureido)-1H-pyrazol-1-yl)phenylamino)acetamide) from inactive form of JNK2 by enzyme fragment complementation assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 506.61, ALogP 6.39, HBA 7, HBD 4, PSA 122.78, QED 0.2
Compound (SMILES): Cn1c(NC[C@@H](N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-VWLOTQADSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to HiBiT-tagged MAPK14 (unknown origin) assessed as shift in melting/aggregation temperature by luminescence based BiTSA assay
Measurement: EC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1.[I-]
InChIKey: KVJBFFFRSBLVFJ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human cloned muscarinic M3 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 348.47, ALogP 4.48, HBA 2, HBD 1, PSA 33.37, QED 0.71
Compound (SMILES): O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1
InChIKey: HUNGUWOZPQBXGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.54, ALogP 3.32, HBA 5, HBD 1, PSA 63.69, QED 0.56
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: XXEUCGGVUVJTEB-BAQGIRSFSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant N-terminally GST-tagged SIRT1 after 4 hrs in presence of NAD+ by fluorescent deacetylase assay
Measurement: IC50 = 40600 nM (pChEMBL 4.389999866485596)
Descriptors: MW 463.94, ALogP 5.72, HBA 2, HBD 2, PSA 49.33, QED 0.53
Compound (SMILES): CCCN(CCN1CCN(c2ccnc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: ZYOHPRMTOCMZRK-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.61 nM (pChEMBL 8.579999923706055)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2
InChIKey: YOLTZIVRJAPVPH-MJLGCCKJSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Antagonist activity at GPR30 in human SKBr3 cells assessed as inhibition of G1-mediated calcium mobilization
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 370.25, ALogP 5, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CC(C)[C@H](NC(=O)c1nc(Cl)c2ccccc2c1O)C(=O)O
InChIKey: BNYWBSPWOHMZNE-JTQLQIEISA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to human PHD2 by nondenaturing ESI-MS
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.75, ALogP 2.43, HBA 4, HBD 3, PSA 99.52, QED 0.75
Compound (SMILES): CCCN(CCN1CCN(c2cccc3ncccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: JULCETCXZSSJNN-IBGZPJMESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIKey: SNMHDHJEXUFVCO-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): Nc1nnc(SCc2ccc(Cl)cc2Cl)[nH]1
InChIKey: ZOVIHJUPKVOGKF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.16, ALogP 2.99, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of E2-Alexa633 from GFP-tagged ERalpha expressed in COS7 cells by FACS
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 412.28, ALogP 5.21, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCNC(=N)N
InChIKey: ACPMDCNBPZRQGO-FIXSFTCYSA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 659.84, ALogP -1.75, HBA 7, HBD 13, PSA 302.1, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC1CCN(C(=N)N)CC1
InChIKey: LEEIZVYTIHJJNF-GNKBHMEESA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 685.88, ALogP -1.41, HBA 7, HBD 12, PSA 293.31, QED 0.05
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: YGMAIAXBJLVVLI-KLJDGLGGSA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 678.84, ALogP -0.53, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: QMAXHSLPLMYIPN-YCVJPRETSA-N
Target: Neuroendocrine convertase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29120
Assay: Inhibition of human PC1/3 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 3.65 nM (pChEMBL 8.4399995803833)
Descriptors: MW 714.96, ALogP 1.36, HBA 7, HBD 12, PSA 290.07, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: UXEFAKYOWKPLSZ-ACRUOGEOSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of human PACE4 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 602.75, ALogP -1.76, HBA 7, HBD 12, PSA 290.07, QED 0.05
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(F)cc1
InChIKey: BRLSNZSPWLBFLZ-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 420.5, ALogP 5.94, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)CCc1ccccc1
InChIKey: ZRYRCGNOGWVLFU-RZDMPUFOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 430.57, ALogP 6.28, HBA 3, HBD 1, PSA 38.05, QED 0.52
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)Cc1ccc(F)cc1
InChIKey: WURAKPAOMDMLLY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 434.53, ALogP 6.03, HBA 3, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): CC12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCCC2C(O)c1csc2ccccc12
InChIKey: GORYZYUNDWMPJM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of GS-red from human glucocorticoid receptor by fluorescent polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.58, ALogP 6.84, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccc1
InChIKey: AQSSOHCJSACXEG-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 402.51, ALogP 5.8, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): Cc1ccccc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: LSQYYAVMYBZCPY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CC1
InChIKey: BNACLTNZCKWBBX-ACIOBRDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.48, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.83
Compound (SMILES): CC(C)(O)CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: IYJLQYRDWHVKNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 545.49, ALogP 4.9, HBA 4, HBD 2, PSA 94.36, QED 0.34
Compound (SMILES): O=S(=O)(/N=C(\NCCCCN1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: LRLWPBQFMHEFCW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 598.6, ALogP 6.01, HBA 4, HBD 1, PSA 77.37, QED 0.19
Compound (SMILES): O=S(=O)(/N=C(\NCCCCNc1c2c(nc3ccccc13)CCCC2)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: DFQGASIMGBFSOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 725.75, ALogP 8.45, HBA 5, HBD 2, PSA 99.05, QED 0.09
Compound (SMILES): O=S(=O)(/N=C(\NCCCCCCCNc1c2c(nc3ccccc13)CCCC2)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(Cl)cc1
InChIKey: REGUYCWTBDAZDP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 767.83, ALogP 9.62, HBA 5, HBD 2, PSA 99.05, QED 0.07
Compound (SMILES): CCc1c(C(=O)NCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: STWYWUGMZLRNAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 612.61, ALogP 8.46, HBA 5, HBD 2, PSA 71.84, QED 0.16
Compound (SMILES): CCc1c(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IBNHPFJFQUFNTI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 654.69, ALogP 9.63, HBA 5, HBD 2, PSA 71.84, QED 0.12
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCCCC1
InChIKey: VKMOUZMRRMPZAB-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 408.56, ALogP 6.22, HBA 3, HBD 1, PSA 38.05, QED 0.65
Compound (SMILES): O=S1(=O)CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: YVXDCPUMAMKFNC-URGPHPNLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 591.54, ALogP 4.27, HBA 5, HBD 0, PSA 99.48, QED 0.33
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C1CCOCC1
InChIKey: XIEBKQNZRFBICJ-ZKMPZPQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 410.53, ALogP 5.07, HBA 4, HBD 1, PSA 47.28, QED 0.77
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)C(F)(F)F
InChIKey: RHMNNJWCWCACTK-IHPCNDPISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GAL-4 tagged glucocorticoid receptor ligand binding domain expressed in human HeLa cells assessed as NP1 activation by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.41, ALogP 5.21, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): Cc1cccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)c1
InChIKey: PZXDYRZHRISNBO-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 416.54, ALogP 6.11, HBA 3, HBD 1, PSA 38.05, QED 0.56
Compound (SMILES): Nc1ccc(CCNc2nc(Nc3ccc(CCNc4nc(NCCO)nc(Nc5cccc(N)c5)n4)cc3)nc(Nc3cccc(N)c3)n2)cc1
InChIKey: CRWAVDCABCBQJR-UHFFFAOYSA-N
Target: Low affinity immunoglobulin gamma Fc region receptor III-B (SINGLE PROTEIN), Homo sapiens
UniProt: O75015
Assay: Inhibition of heat aggregated human IgG binding to human Fc-gamma-R3b
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 699.83, ALogP 4.75, HBA 16, HBD 10, PSA 247.81, QED 0.06
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)cc1
InChIKey: YXQPDNYJXVGIES-SDUSCBPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.48, ALogP 5.77, HBA 3, HBD 1, PSA 38.05, QED 0.6
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)cc1
InChIKey: AKMUGEXFTSZYPE-AYRHNUGRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 436.96, ALogP 6.45, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): Cc1ccsc1[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: UUGJKSUOOIUEHL-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): CC(C)C[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FVNUALGZXXEUEP-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 382.52, ALogP 5.69, HBA 3, HBD 1, PSA 38.05, QED 0.74
Compound (SMILES): C=CCC(O)C1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3CC21C
InChIKey: HJWUJOGTYFVHKR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of PMA-induced AP1 activity after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 352.45, ALogP 4.83, HBA 3, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccc(C#N)c1
InChIKey: IKXOBEWAISCCOS-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): Cc1ccc([C@@](C)(O)[C@H]2CCCC3=Cc4c(-c5ccc(F)cc5)ncn4C[C@@]32C)s1
InChIKey: ZDVQXHDMHSUXJJ-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.57, ALogP 6.17, HBA 4, HBD 1, PSA 38.05, QED 0.55
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(Cl)s1
InChIKey: FBHBBILQSLGKPC-IGKWTDBASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.99, ALogP 6.52, HBA 4, HBD 1, PSA 38.05, QED 0.5
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccc(C#N)cc1
InChIKey: IENLGDURJWOKSY-DOEKTCAHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 427.52, ALogP 5.67, HBA 4, HBD 1, PSA 61.84, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccsc1
InChIKey: VPZJTZXCPYAMHY-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1nccs1
InChIKey: GVBOTHWKQLHFHQ-VJBMBRPKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.53, ALogP 5.26, HBA 5, HBD 1, PSA 50.94, QED 0.64
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccccn1
InChIKey: GZRLYBKRWQKXFO-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CN(C)CCCN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1.Cl
InChIKey: YTCBTFMGKDZRBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 558.54, ALogP 5.08, HBA 4, HBD 1, PSA 77.37, QED 0.24
Compound (SMILES): C=CC[C@H](O)C1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIKey: QELYUNHSBLBUDL-GFUWAVFVSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 352.45, ALogP 4.69, HBA 3, HBD 1, PSA 38.05, QED 0.81
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1
InChIKey: VQXYALIFGGOXRU-OYDLWJJNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.54, ALogP 5.86, HBA 4, HBD 1, PSA 38.05, QED 0.59
Compound (SMILES): C=CC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: FBQILQSOCPDASN-ACIOBRDBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 366.48, ALogP 5.22, HBA 3, HBD 1, PSA 38.05, QED 0.75
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccnc1
InChIKey: XLURXWJLPIJEJT-ZKMPZPQNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCCC[C@@](C)(O)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: PGLJJNSAIGTCHX-OEMFJLHTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.52, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CN1CCC(N/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: CEDSOEBPHFGRGL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.55, ALogP 5.23, HBA 4, HBD 1, PSA 77.37, QED 0.34
Compound (SMILES): CN(C)CCN1CCN(/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)CC1
InChIKey: SOGBIKQPUNTKNS-VBMGMRCRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of [3H]arachidonic acid release
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 613.61, ALogP 4.72, HBA 5, HBD 0, PSA 71.82, QED 0.28
Compound (SMILES): CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: DQSFCOKHCJUZSN-TUSQITKMSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor expressed in human A549 cells assessed as inhibition of IL-1-beta-induced NF-kappaB dependent E-selection promoter activation after 6 hrs by luciferase reporter gene based ELAM assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 422.57, ALogP 6.52, HBA 4, HBD 0, PSA 27.05, QED 0.48