lovingscience/chembl-v37-raw-activities huggingface dataset:
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), Rattus norvegicus
UniProt: P08482
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat cerebral cortex was determined using [3H]pirenzepine
Measurement: Kd = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 303.36, ALogP 0.92, HBA 5, HBD 1, PSA 62.3, QED 0.66
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)c2ccccc2)o1
InChIKey: CHXGLJOIUDBPTI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 333.43, ALogP 4.33, HBA 3, HBD 1, PSA 36.61, QED 0.77
Compound (SMILES): CN1CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): C[N+]1(C)CCCC1c1ccc(C(O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 15.49 nM (pChEMBL 7.809999942779541)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-KNQAVFIVSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 54.95 nM (pChEMBL 7.260000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as stimulation of [33S]GTPgammaS binding after 60 mins by scintillation counting
Measurement: EC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 416.61, ALogP 5.78, HBA 3, HBD 1, PSA 24.5, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)n(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QMJQHTTXRJIVJD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
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 p38alpha expressed in Escherichia coli BL21(DE3) cells by enzyme fragment complementation assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.87, ALogP 5.38, HBA 5, HBD 2, PSA 102.09, QED 0.44
Compound (SMILES): CN1CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1
InChIKey: MVNBPMNELMRFMU-DENIHFKCSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 339.48, ALogP 4.86, HBA 3, HBD 1, PSA 36.61, QED 0.86
Compound (SMILES): CN1CCCC1c1ccc(C(c2ccccc2)c2ccccc2)o1
InChIKey: GTXZQPRWWKNJQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
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 DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of kinase tracer 199 binding to mouse inactive p38alpha (2 to 349 residues) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.89, ALogP 5.78, HBA 3, HBD 2, PSA 58.95, QED 0.6
Compound (SMILES): C[N+]1(C)CCC[C@@H]1c1ccc([C@@](O)(c2ccccc2)C2CCCCC2)o1.[I-]
InChIKey: BEZNQWHLSZMASN-KFWGXXPESA-M
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.51, ALogP 5.01, HBA 2, HBD 1, PSA 33.37, QED 0.78
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: Inhibition of JNK2 active form by HTRF assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 MAPK14 (unknown origin) measured after 5 to 6 hrs incubation by AlphaLISA based thermal shit assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
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 M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS from human cloned muscarinic M4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
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: Acyl-CoA dehydrogenase family member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6JQN1
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): 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: Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 0.493 nM (pChEMBL 9.3100004196167)
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: Binding affinity to GPR30
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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-Mn(II) using 12.5% H2O/87.5% D2O MQC spectrometer operated at 500 MHz at 298K temperature
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: Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding
Measurement: EC50 = 0.528 nM (pChEMBL 9.279999732971191)
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(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 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 450.66, ALogP 3.67, HBA 7, HBD 1, PSA 61.52, QED 0.59
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2
InChIKey: VHSVKVWHYFBIFJ-HKZYLEAXSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Binding affinity to GPR30
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
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: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
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: Proprotein convertase subtilisin/kexin type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
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 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92824
Assay: Inhibition of human PC5/6 expressed in Drosophila schneider 2 cells by fluorescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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: 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 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: 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 = 760 nM (pChEMBL 6.119999885559082)
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 = 36 nM (pChEMBL 7.440000057220459)
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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 920 nM (pChEMBL 6.039999961853027)
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: 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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 366.48, ALogP 5.05, HBA 3, HBD 1, PSA 38.05, QED 0.83
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 767.83, ALogP 9.62, HBA 5, HBD 2, PSA 99.05, QED 0.07
Compound (SMILES): CCc1c(C(=O)NCCCCCCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: IBNHPFJFQUFNTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
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: 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 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 408.56, ALogP 6.22, HBA 3, HBD 1, PSA 38.05, QED 0.65
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: 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 > 1000 nM (pChEMBL 6)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to androgen receptor
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
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: 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 = 1130 nM (pChEMBL 5.949999809265137)
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@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 = 272 nM (pChEMBL 6.570000171661377)
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: 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 = 697 nM (pChEMBL 6.159999847412109)
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: 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 = 380 nM (pChEMBL 6.420000076293945)
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: 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 = 876 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.52, ALogP 5.69, HBA 3, HBD 1, PSA 38.05, QED 0.74
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: 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 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: 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 = 272 nM (pChEMBL 6.570000171661377)
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: 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 = 253 nM (pChEMBL 6.599999904632568)
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: 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 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: 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 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: 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 = 572 nM (pChEMBL 6.239999771118164)
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: 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 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1cccs1
InChIKey: VQXYALIFGGOXRU-OYDLWJJNSA-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 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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.52, ALogP 5.83, HBA 3, HBD 1, PSA 38.05, QED 0.71
Compound (SMILES): CO[C@](C)(c1cccs1)[C@H]1CCCC2=Cc3c(-c4ccc(F)cc4)ncn3C[C@@]21C
InChIKey: DQSFCOKHCJUZSN-TUSQITKMSA-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 422.57, ALogP 6.52, HBA 4, HBD 0, PSA 27.05, QED 0.48
Compound (SMILES): C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@](C)(O)c1ccncc1
InChIKey: WXYPXNYCWKYRQT-ZKMPZPQNSA-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 403.5, ALogP 5.2, HBA 4, HBD 1, PSA 50.94, QED 0.65
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nc(-c2ccccc2Cl)n1-c1ccc(Cl)cc1
InChIKey: WIUAZKNCWYGPFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells by photometry
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 443.38, ALogP 5.54, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCCOCCn1c(=O)c(N[C@H]2CC[C@H](O)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: IVZATIQZZIVIQL-IYARVYRRSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 453.54, ALogP 3, HBA 9, HBD 2, PSA 111.39, QED 0.48
Compound (SMILES): C[C@H](c1nc2c(C3CC3)nccn2c1-c1ccc(C#N)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: NQDZXGBUJMRXDE-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonistic activity to CXCR3 receptor expressed in PBMC assessed as inhibition of ITAC-mediated cell migration in presence of 100% human plasma
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 653.7, ALogP 6.26, HBA 7, HBD 0, PSA 108.43, QED 0.21
Compound (SMILES): CCS(=O)(=O)CCN(C(=O)Cc1ccc(C(F)(F)F)c(F)c1)[C@H](C)c1nc2ncccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: VZIFJSRKHUPYAU-GOSISDBHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 assessed as inhibition of ITAC-mediated cell migration in presence of 100% human serum
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 615.61, ALogP 4.38, HBA 8, HBD 0, PSA 126.02, QED 0.26
Compound (SMILES): C[35S](=O)(=O)NCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIKey: DWURZHBEXYXPMW-GLTMZICQSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from recombinant rat NPC1L1 expressed in HEK cells by single tube filtration assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 698.72, ALogP 1.22, HBA 10, HBD 6, PSA 203.16, QED 0.12
Compound (SMILES): [3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QVUSMROKGZCDDR-SUSVGSBASA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from recombinant rat NPC1L1 expressed in HEK cells by single tube filtration assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 567.57, ALogP 2.31, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)C1CC(NCCF)C(CC(C)C)CN1CC2
InChIKey: YMERYCTWSIREBR-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]-DTBZ from VMAT2 in rat striatal membrane homogenates
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.51, ALogP 3.6, HBA 4, HBD 1, PSA 33.73, QED 0.8
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Nc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIKey: XPEAOXGBRVOUMK-GAJHUEQPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 514.98, ALogP 6.35, HBA 4, HBD 2, PSA 77.81, QED 0.37
Compound (SMILES): COc1cc2c(cc1OCCCF)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21
InChIKey: GNKGXQHHUUEYQV-BHIYHBOVSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [125I]-iodovinyl-TBZ from VMAT2 in rat striatal homogenate after 60 mins by gamma counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 365.49, ALogP 3.76, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccccc1-c1c2n(c(=O)n(CCCCN3CCC(c4c(C)[nH]c5ccccc45)CC3)c1=O)CCCC2
InChIKey: DBNZQUWIIIDATB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 540.71, ALogP 5.47, HBA 6, HBD 1, PSA 72.26, QED 0.3
Compound (SMILES): Cc1ccc(-c2c3n(c(=O)n(CCCCN4CCC(c5c(C)[nH]c6ccccc56)CC4)c2=O)CCCC3)cc1
InChIKey: CBDCVAMCHBVLOL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 524.71, ALogP 5.77, HBA 5, HBD 1, PSA 63.03, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccccc3Cl)c3n(c2=O)CCCC3)CC1
InChIKey: WVKAZOCKRNYFGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat hippocampus
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 545.13, ALogP 6.12, HBA 5, HBD 1, PSA 63.03, QED 0.29
Compound (SMILES): Cc1[nH]c2ccccc2c1C1CCN(CCCCn2c(=O)c(-c3ccc(F)cc3)c3n(c2=O)CCCC3)CC1
InChIKey: GLFGCJCRFFGZER-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat cerebral cortex by liquid scintillation counting
Measurement: Ki = 147.4 nM (pChEMBL 6.829999923706055)
Descriptors: MW 528.67, ALogP 5.6, HBA 5, HBD 1, PSA 63.03, QED 0.32
Compound (SMILES): CNc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: UTPGRZGMQVAYAA-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Binding affinity to human TSPO receptor by PDSP assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 3.06, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1
InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Inhibition of human mGluR8 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 3.84, HBA 6, HBD 1, PSA 71.01, QED 0.74
Compound (SMILES): CC(O)COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8COCC(C)O)O[C@@H]7COCC(C)O)O[C@@H]6COCC(C)O)O[C@@H]5COCC(C)O)O[C@@H]4COCC(C)O)O[C@@H]3COCC(C)O
InChIKey: ODLHGICHYURWBS-LKONHMLTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: DRUGMATRIX: Dopamine Transporter radioligand binding (ligand: [125I] RTI-55)
Measurement: Ki = 1341 nM (pChEMBL 5.869999885559082)
Descriptors: MW 1541.55
Compound (SMILES): O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3CN4CC3CCc4[nH]c5ccc(F)cc5c4C3)c2o1
InChIKey: JDKQOFWWKCLDDD-VNCLPFQGSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.5, ALogP 3.81, HBA 4, HBD 2, PSA 68.27, QED 0.52
Compound (SMILES): O=c1[nH]c2cccc(N3CCN(CC4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1
InChIKey: ZEIYGHCLSNJBKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.49, ALogP 3.67, HBA 4, HBD 2, PSA 68.27, QED 0.53
Compound (SMILES): O=C1Cc2c(ccc3c2OC[C@H](CNCCCC2CCc4c([nH]c5ccc(F)cc45)C2)O3)N1
InChIKey: OTCAUALNGZOKLN-LWKPJOBUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from D2 receptor
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 449.53, ALogP 4.12, HBA 4, HBD 3, PSA 75.38, QED 0.5
Compound (SMILES): CCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: JHRBQRHWGYSLHP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor (unknown origin)
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 282.35, ALogP 2.08, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): O=C(N[C@@H](COP(=O)(O)O)Cc1ccccc1)c1cc2ccccc2s1
InChIKey: SXNKHSLGMRZBAC-OAHLLOKOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Binding affinity to full length Pin 1 (unknown origin) by isothermal titration calorimetry method
Measurement: Kd = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 391.39, ALogP 3.35, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: LIFFPGJHSZVSCL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to adenosine A1 receptor (unknown origin)
Measurement: Ki = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 267.34, ALogP 2.5, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CCNC(=O)C1
InChIKey: ZPLVBVXJWLOCEE-RWIDKHAYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D assessed as reduction in polarization after 110 mins by oregon green based fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.59, ALogP 3.07, HBA 4, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccccc3Br)ccnc2c1
InChIKey: FEIPKKUNQNPRSR-KEBDBYFISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92467 nM (pChEMBL 4.033999919891357)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3cccc(Br)c3)ccnc2c1
InChIKey: JJTYWBMDLBXULI-KEBDBYFISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Clc1ccc2c(N/N=C/c3ccc(Br)cc3)ccnc2c1
InChIKey: AIFWTMNQUGHJCM-KEBDBYFISA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 360.64, ALogP 5.1, HBA 3, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Cc1ccccc1C(C)OC1=NCCN1
InChIKey: NGYGSYPEYBVPQK-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as extracellular acidification by cytosensor microphysiometry
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.27, ALogP 2.03, HBA 3, HBD 1, PSA 33.62, QED 0.8
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)cc(F)c2Cl)c1
InChIKey: JDKMJELQOXOOJD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 444.25, ALogP 5.23, HBA 6, HBD 2, PSA 109.84, QED 0.44
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(OC)c(O)c2)c(OC)c1
InChIKey: WMOWJHFPSNZXSK-GQCTYLIASA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.34, ALogP 3.02, HBA 6, HBD 2, PSA 85.22, QED 0.63
Compound (SMILES): O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1
InChIKey: VFOCEOYWSCCVOD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.34, ALogP 2.63, HBA 5, HBD 0, PSA 52.71, QED 0.58
Compound (SMILES): CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)ncn1)c1ccc(F)cc1
InChIKey: HHUWJVYTBKEMON-GOSISDBHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 377.43, ALogP 3.72, HBA 7, HBD 2, PSA 94.02, QED 0.55
Compound (SMILES): Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)nc2C)n[nH]1
InChIKey: FLYNZEXUURBXAW-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 2 mM ATP as a substrate
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 352.38, ALogP 3.14, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): Cc1cc(Nc2cnc(C#N)c(N[C@@H](C)c3ccc(F)cn3)n2)n[nH]1
InChIKey: KJMALBRUCRDMTE-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 using 5 mM ATP as a substrate
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 338.35, ALogP 2.83, HBA 7, HBD 3, PSA 115.2, QED 0.65
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)C12CC3CC(CC1C3)C2
InChIKey: FLEORYUEILNRHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 378.52, ALogP 3.98, HBA 4, HBD 0, PSA 34.47, QED 0.74
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCCCCC3)c3ccccc23)C1(C)C
InChIKey: LVQLXZWACOKCSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 366.55, ALogP 5.38, HBA 3, HBD 0, PSA 25.24, QED 0.66
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCN3CCNCC3)c3ccccc23)C1(C)C
InChIKey: QORGRCFIZLWIDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.51, ALogP 3.41, HBA 4, HBD 1, PSA 37.27, QED 0.84
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(C[C@H]3CCCO3)c3ccccc23)C1(C)C
InChIKey: OAWVBHWINVNAPL-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 325.45, ALogP 4.69, HBA 3, HBD 0, PSA 31.23, QED 0.76
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCC(F)(F)F)c3ccccc23)C1(C)C
InChIKey: PEXYKZYTXIEEOB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 351.41, ALogP 5.85, HBA 2, HBD 0, PSA 22, QED 0.62
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCCO)c3ccccc23)C1(C)C
InChIKey: FLCAAEFYUCAUDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 299.41, ALogP 3.89, HBA 3, HBD 1, PSA 42.23, QED 0.85
Compound (SMILES): CC1(C)C(C(=O)c2cn(Cc3cccnc3)c3ccccc23)C1(C)C
InChIKey: BXMCCNCBNXREJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 332.45, ALogP 4.95, HBA 3, HBD 0, PSA 34.89, QED 0.63
Compound (SMILES): CC1(C)C(C(=O)c2cn(CCc3cccs3)c3ccccc23)C1(C)C
InChIKey: YWZNODBTGLYMLC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 351.52, ALogP 5.81, HBA 3, HBD 0, PSA 22, QED 0.53
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3OCCO3)c3ccccc23)C1(C)C
InChIKey: OLJWQVYPTVQZJK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in HEK293 cells coexpressing Galphaq/o5 assessed as calcium mobilization by FLIPR assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 327.42, ALogP 3.88, HBA 4, HBD 0, PSA 40.46, QED 0.8