lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)O)c2)cc1
InChIKey: OPFLNMACCBQBDJ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 574.7, ALogP 6.61, HBA 6, HBD 2, PSA 105.17, QED 0.16
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(OCCCC(=O)NCCCC(=O)O)cc2)cc1
InChIKey: VSWBGZDLESBXKT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCC(=O)NCCCC(=O)O)c2)cc1
InChIKey: KHLLMEXZTPDMCY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 659.8, ALogP 6.51, HBA 7, HBD 3, PSA 134.27, QED 0.1
Compound (SMILES): Nc1nc(-c2cc(Cl)ccn2)c(-c2ccnc3ccccc23)s1
InChIKey: FCRSIMWJHONEIO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.82, ALogP 4.66, HBA 5, HBD 1, PSA 64.69, QED 0.58
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC(=O)O)c2)cc1
InChIKey: PXUJKWQRDCMLNY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 546.65, ALogP 5.83, HBA 6, HBD 2, PSA 105.17, QED 0.23
Compound (SMILES): CC(Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at 5-HT1A receptor (unknown origin)
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
InChIKey: PIUOACOVBKELNG-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-Hydroxy tryptamine 6 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 3.12, HBA 7, HBD 3, PSA 97.98, QED 0.54
Compound (SMILES): C[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: UNUSDSJWMRJMCT-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-Hydroxy tryptamine 6 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.41, ALogP 3.4, HBA 7, HBD 3, PSA 97.98, QED 0.51
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2CC(=O)Nc2ccc(Cl)cn2)CC1
InChIKey: ILRJJEMRKWAJMZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.97, ALogP 3.93, HBA 5, HBD 2, PSA 79.26, QED 0.59
Compound (SMILES): Cc1ccnc2ccc(-c3sc(N)nc3-c3ccccn3)nc12
InChIKey: QUSGWHGAKWNEQW-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc3ccc(Cl)cc3s2)CC1
InChIKey: PQDRFBZXRKOETO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 466.05, ALogP 6.16, HBA 4, HBD 1, PSA 37.27, QED 0.38
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: XDHLEMSKBSBEDC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 481.02, ALogP 5.42, HBA 6, HBD 1, PSA 63.3, QED 0.4
Compound (SMILES): CC(Nc1nc(N)nc(NCCc2cccs2)n1)c1ccc(F)cc1
InChIKey: CWQTXKTYLNBFFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5-Hydroxy tryptamine 6 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 358.45, ALogP 3.48, HBA 7, HBD 3, PSA 88.75, QED 0.6
Compound (SMILES): COCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIKey: PWPOGGHRRZJOSX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 546.69, ALogP 6.39, HBA 6, HBD 1, PSA 77.1, QED 0.2
Compound (SMILES): Cc1cccc(-c2nc(N)sc2-c2ccc3ncccc3n2)n1
InChIKey: REQDXXWHDYAOBS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 319.39, ALogP 3.71, HBA 6, HBD 1, PSA 77.58, QED 0.61
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccc3ncccc3n2)nc1
InChIKey: QDSPBHAERPGZFL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)NCCO[C@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)cc1
InChIKey: KKLTWUZQUNHWKE-JKIMUOBJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 886.21, ALogP 8.11, HBA 8, HBD 5, PSA 165.5, QED 0.08
Compound (SMILES): CC(Nc1nccc(NCCOc2ccc(F)cc2)n1)c1ccccc1
InChIKey: NBZYCPZRCDIPCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): O=C(NC1CCN(c2ccncc2)CC1)c1cc2ccccc2n1Cc1cc(-c2ccc(Cl)s2)on1
InChIKey: VGXIAQUUVIGDPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 518.04, ALogP 5.85, HBA 7, HBD 1, PSA 76.19, QED 0.31
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1
InChIKey: XCKMSIBEVNAANY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 358.49, ALogP 4, HBA 4, HBD 2, PSA 30.54, QED 0.74
Compound (SMILES): CN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: GZYLKYFEFKEDRG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 454.98, ALogP 4.88, HBA 6, HBD 1, PSA 63.3, QED 0.47
Compound (SMILES): CCCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: WKYZTNUDHMDOAY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration in dilute prothrombin time assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 483.04, ALogP 5.66, HBA 6, HBD 1, PSA 63.3, QED 0.37
Compound (SMILES): Nc1nc(-c2ccccn2)c(-c2ccnc3ccccc23)s1
InChIKey: UPYLCJSMNYCTLZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCCCN3CCOCC3)c2)cc1
InChIKey: KPTOFNIIVOLOEA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 615.8, ALogP 6.47, HBA 7, HBD 1, PSA 80.34, QED 0.16
Compound (SMILES): CC(=O)NCCCOc1cccc(Oc2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIKey: CTJZKSJXOOBSBR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 587.74, ALogP 6.27, HBA 6, HBD 2, PSA 96.97, QED 0.17
Compound (SMILES): Nc1nc(-c2cccnc2)c(-c2ccnc3ccccc23)s1
InChIKey: SSOAVUCQSQRZGQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 304.38, ALogP 4, HBA 5, HBD 1, PSA 64.69, QED 0.61
Compound (SMILES): CCOc1ccc2nc(-c3sc(N)nc3-c3ccccn3)ccc2n1
InChIKey: NKPNEZGIXTWKIJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.8, HBA 7, HBD 1, PSA 86.81, QED 0.6
Compound (SMILES): C[C@H](Nc1ccnc(NCCOc2ccc(F)cc2)n1)c1ccccc1
InChIKey: JXRVBGJBQOUHLR-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.41, ALogP 4.28, HBA 5, HBD 2, PSA 59.07, QED 0.59
Compound (SMILES): COc1ccccc1N1CCN(CCc2ccc3[nH]nnc3c2)CC1
InChIKey: QOTYCLIFPPZNAZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against Dopamine receptor D2
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 337.43, ALogP 2.33, HBA 5, HBD 1, PSA 57.28, QED 0.77
Compound (SMILES): Nc1nc(-c2ccc(F)cc2)c(-c2ccc3ncccc3n2)s1
InChIKey: WDANXJFHYRXNLL-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant Activin A receptor type II-like kinase (ALK5) expressed in baculovirus/Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 322.37, ALogP 4.14, HBA 5, HBD 1, PSA 64.69, QED 0.6
Compound (SMILES): Oc1nc2cc(CCN3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[nH]1
InChIKey: RRVTXZNXVUUSMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 390.41, ALogP 3.65, HBA 4, HBD 2, PSA 55.39, QED 0.71
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(C(=O)c2ccccc2)cc1
InChIKey: ZYVMLJGDBLJLCV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 484.62, ALogP 5.8, HBA 4, HBD 1, PSA 66.48, QED 0.3
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OC[C@@H](O)C[C@@H](O)CC(=O)O)cc3)C[C@@]21C
InChIKey: LFLARVMSGCQYSZ-RKQZMUNISA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 548.68, ALogP 4.31, HBA 6, HBD 4, PSA 124.29, QED 0.36
Compound (SMILES): O=C(O)Cc1ccc(N2C(=O)/C(=C/c3ccccc3)SC2=S)cc1
InChIKey: IADLPMMOHYUQOB-GDNBJRDFSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory concentration against VH1-related (VHR) phosphatase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 355.44, ALogP 3.72, HBA 4, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=O)NCCCN3CCCC3=O)cc2)cc1
InChIKey: VUZQHKWWSHTFON-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 668.86, ALogP 6.43, HBA 6, HBD 2, PSA 108.05, QED 0.13
Compound (SMILES): CCN1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIKey: ZBYUTHMPEVJBEL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): CC(C)N1CC[C@@H](NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Cl)s3)on2)C1
InChIKey: XDOHRNCCDDHHBW-QGZVFWFLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.01, ALogP 5.27, HBA 6, HBD 1, PSA 63.3, QED 0.42
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)C(C)c1ccccc1
InChIKey: VBCBXHWKQKESBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 394.54, ALogP 5.13, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): Cc1cccc(N2CCN(CCc3ccc4[nH]nnc4c3)CC2)c1C
InChIKey: IOUSMYRYFCYRJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.46, ALogP 2.94, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): c1ccc2c(N3CCN(CCc4ccc5[nH]nnc5c4)CC3)cccc2c1
InChIKey: YQSXXLHEQOZMOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Binding affinity to 5-HT3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 3.48, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(CCC(=O)O)cc1
InChIKey: NTFKRCGFZBGECT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.58, ALogP 4.59, HBA 4, HBD 2, PSA 86.71, QED 0.47
Compound (SMILES): C[C@H](Nc1cc(NCCOc2ccc(F)cc2)ccn1)c1ccccc1
InChIKey: YFXLEJDIGQPHMW-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against D2L receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.43, ALogP 4.88, HBA 4, HBD 2, PSA 46.18, QED 0.57
Compound (SMILES): COc1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: XFLVHLDPCOIUCD-WMZOPIPTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 356.42, ALogP 3.71, HBA 4, HBD 2, PSA 68.82, QED 0.88
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12
InChIKey: KXSHHMIQRGVCEY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of 150p M [125I]MCH from human MCH1R expressed in CHO-K1 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 474.48, ALogP 4.21, HBA 6, HBD 1, PSA 66.93, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(C)c1
InChIKey: VZRPAWJLWRARLT-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 354.45, ALogP 4.32, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccccc2)O1
InChIKey: AXUALTRIFFIKTO-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.39, ALogP 4.72, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC4(CCCC4)CC3)cc2)cc1
InChIKey: OFKDZZVBNLFIOZ-XZWHSSHBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 517.69, ALogP 7.1, HBA 6, HBD 2, PSA 62.16, QED 0.36
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cc(Cl)ccc2Cl)[C@H](c2ccccc2)O1
InChIKey: BUOVSGMHPYTFEB-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): OC[C@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: CEFNIUUIIQIRMU-JAMKYWPSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cnccn3)CC2C(=O)NO)cc1
InChIKey: KUDDIXBNWHQPDJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 521.56, ALogP 1.6, HBA 8, HBD 2, PSA 142.03, QED 0.28
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCN(C)CC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BWBHMVGDPUEYMT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 555.66, ALogP 1.27, HBA 8, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)CCc4ccccn4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: GYDCBTACTORGNU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 591.69, ALogP 2.59, HBA 8, HBD 2, PSA 132.38, QED 0.22
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccsc2)[C@H](c2ccccc2)O1
InChIKey: FNKMDCFLUDBVIP-SFTDATJTSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 408.52, ALogP 5.43, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CCC4C3)cc2)cc1
InChIKey: LCRLCVCOQDLILD-QZQYRZTLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 475.61, ALogP 5.79, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: JVJPGBKNRNWSFH-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.84, ALogP 4.35, HBA 3, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): c1ccc(-c2nc3cc(CCN4CCN(c5ccccc5)CC4)ccc3[nH]2)cc1
InChIKey: LCOXKZYCBKEFQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against 5-Hydroxytryptamine 1A receptor
Measurement: Ki = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 382.51, ALogP 4.59, HBA 3, HBD 1, PSA 35.16, QED 0.55
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2F)[C@H](c2ccccc2)O1
InChIKey: UHXQUDXPVYMGJP-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.39, ALogP 3.84, HBA 3, HBD 2, PSA 59.59, QED 0.89
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4CCCC[C@H]4C3)cc2)cc1
InChIKey: ISSMOFDSASESSU-WZQNMIHXSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 503.66, ALogP 6.57, HBA 6, HBD 2, PSA 62.16, QED 0.4
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N4CCOCC4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: FKTVHOWSOLKJIV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1255 nM (pChEMBL 5.900000095367432)
Descriptors: MW 542.61, ALogP 1.36, HBA 8, HBD 2, PSA 128.72, QED 0.32
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H](O)C3)cc2)cc1
InChIKey: UUUTZMAUKQWQIO-QGUKFAFCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 465.57, ALogP 4.51, HBA 7, HBD 3, PSA 82.39, QED 0.49
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccccc2)cc1)Cc1cccc(CCCC(=O)O)c1
InChIKey: UWBCXFSAOLXESP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 558.7, ALogP 6.77, HBA 5, HBD 2, PSA 95.94, QED 0.19
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12
InChIKey: OKIVGPUCUWMOIH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Tested for MCH-1 induced [Ca2+] release from CHO cells transfected with human MCH-1R
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 424.93, ALogP 3.97, HBA 5, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): CC(C)c1ccccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: YRBYYAGNAGTAFJ-PMACEKPBSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.48, ALogP 4.82, HBA 3, HBD 2, PSA 59.59, QED 0.81
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC4C3)cc2)cc1
InChIKey: LXPJFKHIHBCXNT-CIASDXNTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 461.58, ALogP 5.4, HBA 6, HBD 2, PSA 62.16, QED 0.51
Compound (SMILES): NC(=O)C1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: YJDVSCUVUKMJDZ-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 506.62, ALogP 4.64, HBA 7, HBD 3, PSA 105.25, QED 0.43
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccs2)[C@H](c2ccccc2)O1
InChIKey: RPZVDHABYVUOLQ-FPOVZHCZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.52, ALogP 5.43, HBA 4, HBD 2, PSA 59.59, QED 0.61
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2c(Cl)cccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QFCGCVSSBVHZEP-RDJZCZTQSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2I)[C@H](c2ccccc2)O1
InChIKey: SRKWVNGRLCTQNV-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 452.29, ALogP 4.31, HBA 3, HBD 2, PSA 59.59, QED 0.68
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12
InChIKey: RRTFGNWCQSMHSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibitory activity against human 5-HT2B receptor
Measurement: IC50 = 442 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.48, ALogP 4.33, HBA 5, HBD 1, PSA 57.7, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(NCCc4ccccn4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: MJYIMHGWKZRGTK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 577.66, ALogP 2.57, HBA 8, HBD 3, PSA 141.17, QED 0.2
Compound (SMILES): Nc1nc(-c2ccccc2F)c(-c2ccnc3ccccc23)s1
InChIKey: XFRSTLMKCGEHNT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Stimulation of Transforming growth factor beta receptor I kinase in HepG2 cells
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 321.38, ALogP 4.75, HBA 4, HBD 1, PSA 51.8, QED 0.58
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C[C@H]4CCC[C@H]4C3)cc2)cc1
InChIKey: BGIIEAJTIOAKIR-IVBVTWBMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 489.64, ALogP 6.18, HBA 6, HBD 2, PSA 62.16, QED 0.43
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(N(C)C)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: BNLNSLPPTDOCGX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 500.58, ALogP 1.59, HBA 7, HBD 2, PSA 119.49, QED 0.35
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@@H](F)C3)cc2)cc1
InChIKey: SZCIUMNCRFCHKW-JSRBVGTNSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 467.56, ALogP 5.49, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: QMDPRICJPXKZCF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 334.34, ALogP 3.61, HBA 6, HBD 2, PSA 120.53, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CO)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: JQGYJNKTRDAQCV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 487.53, ALogP 1.01, HBA 7, HBD 3, PSA 136.48, QED 0.31
Compound (SMILES): CC1(C)OC[C@H](/N=C(\S)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: QHNRMRSOMSLRKT-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 421.36, ALogP 5.04, HBA 3, HBD 2, PSA 42.85, QED 0.41
Compound (SMILES): Cc1cc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)ccc1F
InChIKey: REMZNTHJUDSMFB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.36, ALogP 4.15, HBA 4, HBD 2, PSA 77.39, QED 0.76
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: KGJPVADNXHHEQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 307.33, ALogP 3.84, HBA 4, HBD 2, PSA 77.39, QED 0.77
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN4CCNCC4)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: AXHCVGDTGFVLIU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 555.66, ALogP 0.93, HBA 8, HBD 3, PSA 131.52, QED 0.26
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccnc2)[C@H](c2ccccc2)O1
InChIKey: AJAHHNBMOVHVLZ-VXKWHMMOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 403.48, ALogP 4.76, HBA 4, HBD 2, PSA 72.48, QED 0.66
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCC3CC4)cc2)cc1
InChIKey: AHZXOWRUYBWOSI-QZQYRZTLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 475.61, ALogP 6.07, HBA 6, HBD 2, PSA 62.16, QED 0.45
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(F)CC3)cc2)cc1
InChIKey: DZOIXKJZJFFSGR-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 481.59, ALogP 5.88, HBA 6, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2cccc(O)c2)n1
InChIKey: JYNCERXNUWYBKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 305.34, ALogP 3.41, HBA 5, HBD 3, PSA 97.62, QED 0.69
Compound (SMILES): Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1O
InChIKey: HYMYXKKKNFGXRB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 319.37, ALogP 3.72, HBA 5, HBD 3, PSA 97.62, QED 0.68
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN(C)C)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: XMKAMECIIHUBSZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 904 nM (pChEMBL 6.039999961853027)
Descriptors: MW 514.6, ALogP 1.58, HBA 7, HBD 2, PSA 119.49, QED 0.33
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3cc(OCCc4ccccc4)ccc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: FSJPBIIVCZKHRS-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against matrix metalloprotease-13
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 577.66, ALogP 3.14, HBA 7, HBD 2, PSA 125.48, QED 0.23
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCCC3CCC4)cc2)cc1
InChIKey: XKPFIOPKBVZILS-HAIKDGOVSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 503.66, ALogP 6.85, HBA 6, HBD 2, PSA 62.16, QED 0.38
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: GPIDRYQYTAYCQK-GOTSBHOMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.94, ALogP 6.02, HBA 3, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): O=S1(=O)CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: WVTMGMFRIVZXOS-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 513.64, ALogP 4.17, HBA 8, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): Cc1ccc(Nc2nccc(-c3c(C)[nH]c(C#N)c3C)n2)cc1[N+](=O)[O-]
InChIKey: VAIKGIPWMFDXHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 348.37, ALogP 3.92, HBA 6, HBD 2, PSA 120.53, QED 0.54
Compound (SMILES): Cc1[nH]c(C#N)c(C)c1-c1ccnc(Nc2ccc(O)cc2)n1
InChIKey: SOZCYADPJSCHBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.34, ALogP 3.41, HBA 5, HBD 3, PSA 97.62, QED 0.64
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: ISBRGXFRKARDDV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 500.58, ALogP 1.24, HBA 7, HBD 3, PSA 128.28, QED 0.3
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3C4CCCC3CC4)cc2)cc1
InChIKey: MBLXCRLKWJLKIM-ISGXWMPLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.64, ALogP 6.46, HBA 6, HBD 2, PSA 62.16, QED 0.41
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCSCC3)cc2)cc1
InChIKey: VYCNOPRACOYUBB-IZZNHLLZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 481.64, ALogP 5.49, HBA 7, HBD 2, PSA 62.16, QED 0.48
Compound (SMILES): CC1(C)OC[C@H](/N=C(\S)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: MDJTZHSVVKNMRA-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 411.35, ALogP 5.58, HBA 3, HBD 2, PSA 42.85, QED 0.39
Compound (SMILES): CC1(C)OC[C@H](NC(=O)c2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: PSTODUTVZJULJC-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 380.27, ALogP 4.62, HBA 3, HBD 1, PSA 47.56, QED 0.85
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4(CCC4)C3)cc2)cc1
InChIKey: TZFOGJYLHDBPIJ-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 475.61, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.46
Compound (SMILES): Cc1[nH]c(C(N)=O)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: PWSJKYIMMLRSKB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 325.35, ALogP 3.07, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): OC[C@@H]1CCCN1CCOc1ccc([C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)cc1
InChIKey: CEFNIUUIIQIRMU-SQMFLSJESA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.44
Compound (SMILES): Cc1[nH]c([N+](=O)[O-])c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: IJIHKBKIAXXWCC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 327.32, ALogP 3.88, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CNC(C)=O)cc3N(C(C)=O)CC2C(=O)NO)cc1
InChIKey: YXMRNZNQTDDTSA-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 528.59, ALogP 1.16, HBA 7, HBD 3, PSA 145.35, QED 0.28
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2ccccc2)[C@H](c2ccccc2)O1
InChIKey: CHAUTNUHONEVFB-GOTSBHOMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 402.49, ALogP 5.37, HBA 3, HBD 2, PSA 59.59, QED 0.62
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2-c2cccc(Cl)c2)[C@H](c2ccccc2)O1
InChIKey: PZNPRLYMERPEMZ-GOTSBHOMSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 436.94, ALogP 6.02, HBA 3, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): Cc1c[nH]c(C)c1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: SSICQSAEGWZCOO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 4170 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.33, ALogP 3.74, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): N=C(N)c1ccc(OCc2ccc(COc3ccc(C(=N)N)cc3)cc2)cc1
InChIKey: CMQUKOACSUWXOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Bos taurus
UniProt: P00743
Assay: Inhibition of bovine factor 10a using Boc-Ile-Glu-Gly-Arg-AMC as substrate after 20 mins by fluorimetric analysis
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 374.44, ALogP 3.41, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC[C@H]4C[C@H]43)cc2)cc1
InChIKey: ISNMOIVTZCAIGR-TZGRGIEFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 461.58, ALogP 5.54, HBA 6, HBD 2, PSA 62.16, QED 0.5
Compound (SMILES): OCC1CCN(CCOc2ccc([C@@H]3Oc4ccc(O)cc4S[C@@H]3c3ccc(O)cc3)cc2)CC1
InChIKey: HEXSBPJUAVNGKL-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 493.63, ALogP 5.15, HBA 7, HBD 3, PSA 82.39, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCCCN3)cc2)c2ccccc2n1
InChIKey: MBVFAXQWLSRZPW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine Tumor necrosis factor- alpha converting enzyme (TACE, ADAM17)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 483.59, ALogP 3.3, HBA 7, HBD 3, PSA 117.62, QED 0.33
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2)[C@H](c2ccccc2)O1
InChIKey: MJXOBMVOUJOPJU-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 3.7, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2cccc(Br)c2)[C@H](c2ccccc2)O1
InChIKey: CWIGKMNWNMFGJY-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(I)ccc3s2)CC1
InChIKey: YIUMSISCOUIOHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 549.48, ALogP 4.85, HBA 5, HBD 1, PSA 44.81, QED 0.32
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1
InChIKey: QKSLJJWUWAALHK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Effect on TNF-Alpha release in LPS-stimulated human whole blood assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 469.56, ALogP 2.77, HBA 7, HBD 3, PSA 117.62, QED 0.34
Compound (SMILES): Cc1ccc(/N=C(\NC#N)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(Br)c1
InChIKey: NWAXKBVPKLNYOP-OALUTQOASA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 443.35, ALogP 4.3, HBA 4, HBD 2, PSA 78.67, QED 0.32
Compound (SMILES): Cc1cc(Br)ccc1NC(=O)N[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIKey: AXXXSMXGFLLCAC-ROUUACIJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 419.32, ALogP 4.77, HBA 3, HBD 2, PSA 59.59, QED 0.75
Compound (SMILES): Cc1ccc(Cl)c(NC(=O)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c1
InChIKey: WMRYWEHXLWALKB-ROUUACIJSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.87, ALogP 4.66, HBA 3, HBD 2, PSA 59.59, QED 0.82
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CC4CC5CC(C4)CC3C5)cc2)cc1
InChIKey: VKHAZLNFXPDJLK-GUUDQSQHSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.7, ALogP 6.95, HBA 6, HBD 2, PSA 62.16, QED 0.36
Compound (SMILES): Oc1ccc([C@H]2Sc3cc(O)ccc3O[C@H]2c2ccc(OCCN3CCC(O)CC3)cc2)cc1
InChIKey: BNLANWVXEFRDFO-RRPNLBNLSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding potency for human ER beta
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 479.6, ALogP 4.9, HBA 7, HBD 3, PSA 82.39, QED 0.46
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)c3cccnc3)CC2C(=O)NO)cc1
InChIKey: UCKDGXYIQSPPDL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.57, ALogP 2.21, HBA 7, HBD 2, PSA 129.14, QED 0.29
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: ZVELNGXIEZFZIB-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 405.29, ALogP 4.46, HBA 3, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Oc2ccccc2Cl)[C@H](c2ccccc2)O1
InChIKey: QMOLEWDTCHZMMP-RDJZCZTQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 361.82, ALogP 4.32, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Cc2ccccc2Br)[C@H](c2ccccc2)O1
InChIKey: IDSWRMBDHAKWJA-HKUYNNGSSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 404.3, ALogP 4, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: OBGOWZOSTXHAGD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 572.27, ALogP 5.68, HBA 4, HBD 1, PSA 48.72, QED 0.29
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Cl)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: AILCJWWDSWGJPE-IRXDYDNUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Binding affinity towards human orexin receptor type 1 was determined using [125I]-Orexin A as radio ligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 395.29, ALogP 5.01, HBA 3, HBD 2, PSA 59.59, QED 0.77
Compound (SMILES): Cc1[nH]c(Cl)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: QRXPIPWIGBYIFY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 316.77, ALogP 4.62, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Cl)[C@H](c2ccccc2)O1
InChIKey: HHNAHVCOGFTMSQ-IRXDYDNUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2 receptor
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 439.74, ALogP 5.12, HBA 3, HBD 2, PSA 59.59, QED 0.7
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)s1
InChIKey: CPTTYKNXUVQTGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human D2 short receptor using [3H]spiperone expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 538.28, ALogP 4.99, HBA 4, HBD 1, PSA 35.58, QED 0.4
Compound (SMILES): Cc1[nH]c(Br)c(C)c1-c1ccnc(Nc2ccc(F)cc2)n1
InChIKey: YOPNSKYWFXZGHF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of Cyclin dependent kinase 4
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.22, ALogP 4.73, HBA 3, HBD 2, PSA 53.6, QED 0.71